============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 51 rings ring int. center anis. iso. PHE 3 1.000 77.955 73.804 91.904 -99.200 -91.000 PHE 27 1.000 81.443 53.725 79.115 -99.200 -91.000 PHE 31 1.000 88.878 59.623 81.443 -99.200 -91.000 HIS 34 0.900 89.784 72.640 78.484 -99.200 -91.000 TRP 40 1.040 79.858 72.284 100.918 -99.200 -91.000 TRP6 40 1.020 79.980 70.829 102.783 -99.200 -91.000 PHE 44 1.000 85.827 79.502 105.361 -99.200 -91.000 TRP 46 1.040 78.010 73.759 97.222 -99.200 -91.000 TRP6 46 1.020 79.224 71.974 96.250 -99.200 -91.000 HIS 50 0.900 88.375 77.281 90.204 -99.200 -91.000 HIS 60 0.900 94.657 64.034 105.016 -99.200 -91.000 HIS 67 0.900 90.498 55.864 104.751 -99.200 -91.000 TYR 68 0.840 85.257 55.426 107.159 -99.200 -91.000 PHE 73 1.000 78.253 55.934 89.191 -99.200 -91.000 PHE 79 1.000 73.437 61.004 72.689 -99.200 -91.000 PHE 89 1.000 67.246 60.805 75.771 -99.200 -91.000 TYR 99 0.840 68.758 68.438 95.820 -99.200 -91.000 PHE 110 1.000 74.077 69.075 93.155 -99.200 -91.000 TRP 129 1.040 88.192 66.947 73.411 -99.200 -91.000 TRP6 129 1.020 89.724 65.143 73.434 -99.200 -91.000 TYR 132 0.840 83.027 66.836 64.182 -99.200 -91.000 TYR 139 0.840 79.366 57.959 80.807 -99.200 -91.000 PHE 144 1.000 78.578 66.310 95.892 -99.200 -91.000 PHE 162 1.000 85.771 63.857 90.260 -99.200 -91.000 PHE 171 1.000 70.089 45.659 69.441 -99.200 -91.000 TRP 177 1.040 77.045 31.965 85.914 -99.200 -91.000 TRP6 177 1.020 77.628 31.692 88.168 -99.200 -91.000 TYR 182 0.840 78.024 35.878 94.364 -99.200 -91.000 TRP 186 1.040 68.114 42.271 101.153 -99.200 -91.000 TRP6 186 1.020 66.923 41.762 103.118 -99.200 -91.000 TYR 199 0.840 76.698 51.249 91.002 -99.200 -91.000 PHE 204 1.000 84.026 36.696 94.602 -99.200 -91.000 TRP 219 1.040 73.117 42.527 89.864 -99.200 -91.000 TRP6 219 1.020 74.706 41.742 91.435 -99.200 -91.000 TYR 221 0.840 64.592 41.415 97.467 -99.200 -91.000 HIS 225 0.900 65.551 31.915 94.269 -99.200 -91.000 PHE 236 1.000 62.367 48.265 80.350 -99.200 -91.000 TYR 238 0.840 57.169 42.558 73.099 -99.200 -91.000 TRP 239 1.040 55.721 38.661 80.045 -99.200 -91.000 TRP6 239 1.020 55.741 37.066 81.796 -99.200 -91.000 HIS 271 0.900 52.896 53.400 80.557 -99.200 -91.000 TRP 273 1.040 55.641 53.529 70.698 -99.200 -91.000 TRP6 273 1.020 57.475 52.109 71.153 -99.200 -91.000 PHE 276 1.000 54.309 46.944 73.732 -99.200 -91.000 TYR 282 0.840 57.091 43.338 93.228 -99.200 -91.000 PHE 301 1.000 64.075 45.469 75.861 -99.200 -91.000 TYR 317 0.840 67.889 30.121 88.785 -99.200 -91.000 HIS 323 0.900 68.470 30.687 73.033 -99.200 -91.000 TYR 346 0.840 73.563 60.060 67.560 -99.200 -91.000 TRP 353 1.040 61.622 62.572 76.470 -99.200 -91.000 TRP6 353 1.020 61.407 60.345 75.703 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2abjG1 GLY 21 HA2 0.28 -0.02 0.18 -0.51 4.01 3.95 2abjG1 GLY 21 HA3 0.17 -0.06 0.11 -0.51 4.01 3.72 2abjG1 THR 22 H 0.20 0.36 0.14 -0.55 8.28 8.43 2abjG1 THR 22 HA -0.10 0.12 0.76 -0.75 4.39 4.41 2abjG1 THR 22 HB -0.07 0.03 -0.22 -0.04 4.32 4.02 2abjG1 THR 22 HG23 -0.08 -0.01 -0.12 -0.04 1.22 0.97 2abjG1 PHE 23 H -0.73 0.07 0.13 -0.55 8.34 7.25 2abjG1 PHE 23 HA 0.06 0.23 0.69 -0.75 4.62 4.85 2abjG1 PHE 23 HB2 -0.06 0.02 0.05 -0.04 3.15 3.11 2abjG1 PHE 23 HB3 0.01 0.22 0.07 -0.04 3.06 3.32 2abjG1 PHE 23 HD2 -1.11 0.04 -0.19 -0.04 7.28 5.98 2abjG1 PHE 23 HE2 -0.98 0.02 -0.18 -0.04 7.38 6.21 2abjG1 PHE 23 HZ -0.73 -0.02 -0.11 -0.04 7.32 6.42 2abjG1 LYS 24 H 0.14 0.31 0.12 -0.55 8.42 8.43 2abjG1 LYS 24 HA -0.07 0.10 0.88 -0.75 4.32 4.48 2abjG1 LYS 24 HB2 0.03 0.05 0.07 -0.04 1.87 1.98 2abjG1 LYS 24 HB3 -0.00 -0.12 0.03 -0.04 1.79 1.66 2abjG1 LYS 24 HG2 -0.04 -0.04 -0.06 -0.04 1.46 1.27 2abjG1 LYS 24 HG3 -0.02 0.12 -0.56 -0.04 1.46 0.95 2abjG1 LYS 24 HD2 0.03 0.03 -0.04 -0.04 1.69 1.68 2abjG1 LYS 24 HD3 0.01 -0.04 -0.03 -0.04 1.68 1.57 2abjG1 LYS 24 HE2 0.03 0.13 -0.05 -0.04 2.99 3.06 2abjG1 LYS 24 HE3 0.03 0.02 -0.02 -0.04 2.99 2.97 2abjG1 ALA 25 H -0.01 0.15 0.13 -0.55 8.40 8.13 2abjG1 ALA 25 HA 0.04 0.13 0.36 -0.75 4.34 4.12 2abjG1 ALA 25 HB3 0.01 0.05 0.04 -0.04 1.41 1.46 2abjG1 LYS 26 H 0.01 0.00 -0.32 -0.55 8.42 7.55 2abjG1 LYS 26 HA -0.00 0.11 0.38 -0.75 4.32 4.06 2abjG1 LYS 26 HB2 0.01 -0.00 -0.01 -0.04 1.87 1.82 2abjG1 LYS 26 HB3 0.00 0.06 0.03 -0.04 1.79 1.84 2abjG1 LYS 26 HG2 -0.00 0.04 0.00 -0.04 1.46 1.46 2abjG1 LYS 26 HG3 -0.00 0.04 0.01 -0.04 1.46 1.46 2abjG1 LYS 26 HD2 -0.00 0.00 0.07 -0.04 1.69 1.71 2abjG1 LYS 26 HD3 -0.01 0.05 0.01 -0.04 1.68 1.69 2abjG1 LYS 26 HE2 -0.02 -0.07 0.01 -0.04 2.99 2.87 2abjG1 LYS 26 HE3 -0.01 0.06 -0.01 -0.04 2.99 2.99 2abjG1 ASP 27 H 0.02 0.20 -0.29 -0.55 8.40 7.78 2abjG1 ASP 27 HA -0.01 0.26 0.89 -0.75 4.63 5.03 2abjG1 ASP 27 HB2 0.01 0.01 0.20 -0.04 2.71 2.89 2abjG1 ASP 27 HB3 0.01 -0.01 0.02 -0.04 2.70 2.68 2abjG1 LEU 28 H -0.01 0.25 -0.52 -0.55 8.37 7.54 2abjG1 LEU 28 HA -0.06 0.15 0.48 -0.75 4.35 4.17 2abjG1 LEU 28 HB2 -0.01 0.29 0.15 -0.04 1.64 2.02 2abjG1 LEU 28 HB3 -0.03 -0.04 0.01 -0.04 1.64 1.54 2abjG1 LEU 28 HG -0.04 -0.02 -0.19 -0.04 1.64 1.34 2abjG1 LEU 28 HD13 -0.03 0.01 -0.22 -0.04 0.93 0.64 2abjG1 LEU 28 HD23 -0.01 -0.03 -0.01 -0.04 0.89 0.80 2abjG1 ILE 29 H -0.23 0.66 0.37 -0.55 8.25 8.50 2abjG1 ILE 29 HA -0.10 0.13 0.92 -0.75 4.18 4.37 2abjG1 ILE 29 HB -0.75 -0.01 0.18 -0.04 1.89 1.27 2abjG1 ILE 29 HG12 -0.11 -0.04 -0.01 -0.04 1.49 1.29 2abjG1 ILE 29 HG13 -0.17 0.15 -0.21 -0.04 1.21 0.94 2abjG1 ILE 29 HG23 -0.05 -0.01 -0.12 -0.04 0.93 0.71 2abjG1 ILE 29 HD13 -0.22 -0.02 -0.01 -0.04 0.88 0.59 2abjG1 VAL 30 H -0.05 0.21 0.10 -0.55 8.24 7.96 2abjG1 VAL 30 HA -0.03 0.22 0.93 -0.75 4.13 4.50 2abjG1 VAL 30 HB -0.03 -0.01 0.13 -0.04 2.12 2.16 2abjG1 VAL 30 HG13 -0.08 -0.00 -0.14 -0.04 0.97 0.71 2abjG1 VAL 30 HG23 -0.04 0.00 -0.16 -0.04 0.95 0.71 2abjG1 THR 31 H 0.03 0.91 0.33 -0.55 8.28 9.01 2abjG1 THR 31 HA 0.03 0.15 0.90 -0.75 4.39 4.72 2abjG1 THR 31 HB 0.08 -0.04 0.28 -0.04 4.32 4.59 2abjG1 THR 31 HG23 0.05 0.00 -0.01 -0.04 1.22 1.22 2abjG1 PRO 32 HA 0.17 0.00 0.35 -0.51 4.44 4.46 2abjG1 PRO 32 HB2 0.08 0.07 -0.09 -0.04 2.28 2.30 2abjG1 PRO 32 HB3 0.06 0.02 0.03 -0.04 2.02 2.09 2abjG1 PRO 32 HG2 0.02 0.02 0.01 -0.04 2.03 2.04 2abjG1 PRO 32 HG3 -0.03 0.01 -0.05 -0.04 2.03 1.92 2abjG1 PRO 32 HD2 0.03 0.07 0.13 -0.04 3.68 3.87 2abjG1 PRO 32 HD3 0.01 0.32 -0.13 -0.04 3.65 3.81 2abjG1 ALA 33 H 0.69 0.07 0.08 -0.55 8.40 8.70 2abjG1 ALA 33 HA 0.06 0.07 0.60 -0.75 4.34 4.32 2abjG1 ALA 33 HB3 -0.08 0.02 0.06 -0.04 1.41 1.38 2abjG1 THR 34 H 0.04 0.09 0.18 -0.55 8.28 8.03 2abjG1 THR 34 HA 0.05 0.18 0.64 -0.75 4.39 4.50 2abjG1 THR 34 HB 0.03 -0.01 0.04 -0.04 4.32 4.34 2abjG1 THR 34 HG23 0.03 0.03 -0.02 -0.04 1.22 1.22 2abjG1 ILE 35 H 0.02 0.05 0.05 -0.55 8.25 7.83 2abjG1 ILE 35 HA 0.03 0.17 0.89 -0.75 4.18 4.52 2abjG1 ILE 35 HB 0.02 -0.02 0.14 -0.04 1.89 1.98 2abjG1 ILE 35 HG12 0.02 0.05 -0.03 -0.04 1.49 1.48 2abjG1 ILE 35 HG13 0.02 -0.11 -0.22 -0.04 1.21 0.86 2abjG1 ILE 35 HG23 0.02 0.01 -0.13 -0.04 0.93 0.80 2abjG1 ILE 35 HD13 0.01 0.00 -0.00 -0.04 0.88 0.85 2abjG1 LEU 36 H 0.04 0.18 0.05 -0.55 8.37 8.10 2abjG1 LEU 36 HA 0.09 0.11 0.75 -0.75 4.35 4.56 2abjG1 LEU 36 HB2 0.06 -0.01 0.02 -0.04 1.64 1.67 2abjG1 LEU 36 HB3 0.12 0.07 0.00 -0.04 1.64 1.79 2abjG1 LEU 36 HG 0.08 0.03 -0.19 -0.04 1.64 1.51 2abjG1 LEU 36 HD13 0.10 0.00 -0.03 -0.04 0.93 0.96 2abjG1 LEU 36 HD23 0.14 0.01 -0.18 -0.04 0.89 0.82 2abjG1 LYS 37 H 0.26 0.10 0.14 -0.55 8.42 8.36 2abjG1 LYS 37 HA 0.10 0.06 0.56 -0.75 4.32 4.29 2abjG1 LYS 37 HB2 0.58 -0.01 0.02 -0.04 1.87 2.41 2abjG1 LYS 37 HB3 0.27 0.11 0.02 -0.04 1.79 2.15 2abjG1 LYS 37 HG2 0.10 -0.02 -0.03 -0.04 1.46 1.47 2abjG1 LYS 37 HG3 0.13 -0.03 0.02 -0.04 1.46 1.53 2abjG1 LYS 37 HD2 0.15 0.03 0.01 -0.04 1.69 1.84 2abjG1 LYS 37 HD3 0.06 -0.03 0.01 -0.04 1.68 1.67 2abjG1 LYS 37 HE2 0.00 -0.09 -0.05 -0.04 2.99 2.81 2abjG1 LYS 37 HE3 0.05 -0.02 -0.12 -0.04 2.99 2.86 2abjG1 GLU 38 H 0.04 0.08 0.14 -0.55 8.60 8.31 2abjG1 GLU 38 HA -0.12 0.03 0.59 -0.75 4.29 4.03 2abjG1 GLU 38 HB2 -0.02 -0.03 0.12 -0.04 2.09 2.11 2abjG1 GLU 38 HB3 -0.00 -0.03 0.09 -0.04 1.99 2.01 2abjG1 GLU 38 HG2 -0.05 0.18 -0.13 -0.04 2.34 2.29 2abjG1 GLU 38 HG3 -0.09 -0.04 0.07 -0.04 2.34 2.24 2abjG1 LYS 39 H -0.34 0.06 0.14 -0.55 8.42 7.73 2abjG1 LYS 39 HA -0.63 0.11 0.49 -0.75 4.32 3.54 2abjG1 LYS 39 HB2 -0.32 -0.10 0.10 -0.04 1.87 1.50 2abjG1 LYS 39 HB3 -0.25 0.15 -0.00 -0.04 1.79 1.64 2abjG1 LYS 39 HG2 -0.56 0.19 -0.01 -0.04 1.46 1.04 2abjG1 LYS 39 HG3 -1.86 -0.02 0.00 -0.04 1.46 -0.46 2abjG1 LYS 39 HD2 -0.91 0.04 0.01 -0.04 1.69 0.78 2abjG1 LYS 39 HD3 -0.48 -0.04 0.00 -0.04 1.68 1.13 2abjG1 LYS 39 HE2 -0.61 0.06 -0.43 -0.04 2.99 1.98 2abjG1 LYS 39 HE3 -2.40 -0.05 -0.17 -0.04 2.99 0.33 2abjG1 PRO 40 HA 0.01 0.05 0.57 -0.51 4.44 4.56 2abjG1 PRO 40 HB2 0.05 0.07 -0.12 -0.04 2.28 2.24 2abjG1 PRO 40 HB3 0.07 0.01 0.05 -0.04 2.02 2.12 2abjG1 PRO 40 HG2 0.11 0.03 -0.06 -0.04 2.03 2.07 2abjG1 PRO 40 HG3 0.17 0.05 0.02 -0.04 2.03 2.24 2abjG1 PRO 40 HD2 0.09 0.10 0.18 -0.04 3.68 4.01 2abjG1 PRO 40 HD3 0.36 0.17 0.15 -0.04 3.65 4.30 2abjG1 ASP 41 H 0.01 0.10 0.09 -0.55 8.40 8.05 2abjG1 ASP 41 HA 0.00 0.15 0.54 -0.75 4.63 4.57 2abjG1 ASP 41 HB2 0.00 0.05 0.12 -0.04 2.71 2.84 2abjG1 ASP 41 HB3 0.01 0.00 0.13 -0.04 2.70 2.81 2abjG1 PRO 42 HA 0.04 0.12 0.25 -0.51 4.44 4.35 2abjG1 PRO 42 HB2 0.05 0.00 -0.12 -0.04 2.28 2.17 2abjG1 PRO 42 HB3 0.07 0.03 -0.01 -0.04 2.02 2.07 2abjG1 PRO 42 HG2 0.04 -0.01 0.01 -0.04 2.03 2.03 2abjG1 PRO 42 HG3 0.07 0.10 0.02 -0.04 2.03 2.18 2abjG1 PRO 42 HD2 0.02 0.01 0.22 -0.04 3.68 3.89 2abjG1 PRO 42 HD3 0.03 0.32 0.24 -0.04 3.65 4.20 2abjG1 ASN 43 H 0.02 0.05 -0.44 -0.55 8.53 7.61 2abjG1 ASN 43 HA 0.02 0.12 0.44 -0.75 4.76 4.59 2abjG1 ASN 43 HB2 0.01 -0.02 -0.04 -0.04 2.88 2.79 2abjG1 ASN 43 HB3 0.01 0.02 0.03 -0.04 2.79 2.81 2abjG1 ASN 43 HD21 0.01 0.01 -0.02 -0.04 7.03 6.99 2abjG1 ASN 43 HD22 0.01 0.04 -0.01 -0.04 7.74 7.74 2abjG1 ASN 44 H 0.02 0.36 -0.43 -0.55 8.53 7.93 2abjG1 ASN 44 HA 0.02 0.21 0.79 -0.75 4.76 5.03 2abjG1 ASN 44 HB2 0.01 -0.02 0.03 -0.04 2.88 2.87 2abjG1 ASN 44 HB3 0.01 -0.01 0.12 -0.04 2.79 2.87 2abjG1 ASN 44 HD21 0.01 -0.04 -0.09 -0.04 7.03 6.87 2abjG1 ASN 44 HD22 0.01 0.05 -0.01 -0.04 7.74 7.75 2abjG1 LEU 45 H 0.03 0.20 -0.16 -0.55 8.37 7.89 2abjG1 LEU 45 HA 0.02 0.07 0.50 -0.75 4.35 4.18 2abjG1 LEU 45 HB2 0.03 -0.05 -0.00 -0.04 1.64 1.58 2abjG1 LEU 45 HB3 0.01 0.14 -0.10 -0.04 1.64 1.64 2abjG1 LEU 45 HG 0.03 -0.04 -0.15 -0.04 1.64 1.45 2abjG1 LEU 45 HD13 0.04 0.00 -0.36 -0.04 0.93 0.58 2abjG1 LEU 45 HD23 0.04 0.04 -0.23 -0.04 0.89 0.69 2abjG1 VAL 46 H -0.00 0.17 0.18 -0.55 8.24 8.04 2abjG1 VAL 46 HA 0.04 0.18 0.89 -0.75 4.13 4.48 2abjG1 VAL 46 HB -0.00 -0.04 0.11 -0.04 2.12 2.15 2abjG1 VAL 46 HG13 0.03 -0.02 -0.08 -0.04 0.97 0.87 2abjG1 VAL 46 HG23 0.02 0.04 -0.06 -0.04 0.95 0.90 2abjG1 PHE 47 H 0.15 0.16 0.07 -0.55 8.34 8.17 2abjG1 PHE 47 HA -0.07 0.05 0.19 -0.75 4.62 4.03 2abjG1 PHE 47 HB2 -0.07 0.09 0.12 -0.04 3.15 3.25 2abjG1 PHE 47 HB3 -0.08 -0.09 0.15 -0.04 3.06 3.00 2abjG1 PHE 47 HD2 -0.13 0.02 0.00 -0.04 7.28 7.12 2abjG1 PHE 47 HE2 -0.37 -0.00 -0.06 -0.04 7.38 6.91 2abjG1 PHE 47 HZ -1.21 -0.05 -0.07 -0.04 7.32 5.95 2abjG1 GLY 48 H 0.01 0.06 -0.01 -0.55 8.43 7.94 2abjG1 GLY 48 HA2 -0.67 0.30 0.75 -0.51 4.01 3.87 2abjG1 GLY 48 HA3 -0.46 -0.05 0.30 -0.51 4.01 3.28 2abjG1 THR 49 H -0.25 0.47 -0.12 -0.55 8.28 7.83 2abjG1 THR 49 HA -0.09 0.15 0.77 -0.75 4.39 4.47 2abjG1 THR 49 HB -0.02 -0.03 0.05 -0.04 4.32 4.28 2abjG1 THR 49 HG23 -0.00 -0.04 -0.17 -0.04 1.22 0.96 2abjG1 VAL 50 H -0.34 0.22 0.13 -0.55 8.24 7.69 2abjG1 VAL 50 HA -0.10 0.13 0.93 -0.75 4.13 4.33 2abjG1 VAL 50 HB -0.07 0.09 0.16 -0.04 2.12 2.26 2abjG1 VAL 50 HG13 0.13 0.00 -0.05 -0.04 0.97 1.00 2abjG1 VAL 50 HG23 -0.00 -0.03 -0.03 -0.04 0.95 0.85 2abjG1 PHE 51 H 0.04 0.16 0.22 -0.55 8.34 8.20 2abjG1 PHE 51 HA -0.22 0.35 1.17 -0.75 4.62 5.17 2abjG1 PHE 51 HB2 -0.15 -0.03 0.07 -0.04 3.15 3.01 2abjG1 PHE 51 HB3 -0.19 -0.01 0.13 -0.04 3.06 2.95 2abjG1 PHE 51 HD2 -0.08 0.01 -0.09 -0.04 7.28 7.07 2abjG1 PHE 51 HE2 -0.03 -0.02 -0.13 -0.04 7.38 7.16 2abjG1 PHE 51 HZ -0.03 0.01 -0.08 -0.04 7.32 7.18 2abjG1 THR 52 H -0.35 0.34 0.26 -0.55 8.28 7.98 2abjG1 THR 52 HA -2.78 0.13 0.46 -0.75 4.39 1.44 2abjG1 THR 52 HB -1.74 -0.14 0.23 -0.04 4.32 2.63 2abjG1 THR 52 HG23 -0.54 0.06 -0.07 -0.04 1.22 0.64 2abjG1 ASP 53 H -0.70 0.10 0.19 -0.55 8.40 7.45 2abjG1 ASP 53 HA -0.19 0.14 0.57 -0.75 4.63 4.39 2abjG1 ASP 53 HB2 -0.07 0.00 0.13 -0.04 2.71 2.73 2abjG1 ASP 53 HB3 -0.45 -0.02 0.07 -0.04 2.70 2.26 2abjG1 HIS 54 H -0.15 0.06 -0.00 -0.55 8.41 7.77 2abjG1 HIS 54 HA -0.05 0.24 1.06 -0.75 4.63 5.13 2abjG1 HIS 54 HB2 -0.03 -0.03 -0.05 -0.04 3.26 3.12 2abjG1 HIS 54 HB3 -0.02 0.09 0.01 -0.04 3.20 3.24 2abjG1 HIS 54 HD2 0.01 0.13 -0.43 -0.04 6.97 6.64 2abjG1 HIS 54 HE1 0.09 0.08 -0.05 -0.04 7.75 7.83 2abjG1 MET 55 H 0.08 0.63 0.29 -0.55 8.47 8.92 2abjG1 MET 55 HA 0.01 0.17 0.83 -0.75 4.52 4.77 2abjG1 MET 55 HB2 0.01 0.10 0.14 -0.04 2.15 2.36 2abjG1 MET 55 HB3 -0.04 -0.04 -0.12 -0.04 2.03 1.78 2abjG1 MET 55 HG2 -0.02 0.13 -0.26 -0.04 2.63 2.44 2abjG1 MET 55 HG3 -0.01 -0.04 -0.34 -0.04 2.56 2.13 2abjG1 MET 55 HE3 -0.15 0.01 -0.07 -0.04 2.10 1.84 2abjG1 LEU 56 H 0.02 0.36 0.34 -0.55 8.37 8.54 2abjG1 LEU 56 HA 0.01 0.41 1.16 -0.75 4.35 5.18 2abjG1 LEU 56 HB2 -0.03 0.01 0.03 -0.04 1.64 1.60 2abjG1 LEU 56 HB3 -0.05 -0.13 0.09 -0.04 1.64 1.52 2abjG1 LEU 56 HG -0.11 0.06 -0.17 -0.04 1.64 1.37 2abjG1 LEU 56 HD13 -0.06 0.06 -0.15 -0.04 0.93 0.74 2abjG1 LEU 56 HD23 -0.17 -0.03 -0.22 -0.04 0.89 0.43 2abjG1 THR 57 H 0.01 0.62 0.38 -0.55 8.28 8.74 2abjG1 THR 57 HA 0.06 0.22 0.93 -0.75 4.39 4.84 2abjG1 THR 57 HB 0.02 0.03 0.02 -0.04 4.32 4.34 2abjG1 THR 57 HG23 -0.01 -0.02 -0.15 -0.04 1.22 1.00 2abjG1 VAL 58 H 0.03 0.69 0.33 -0.55 8.24 8.74 2abjG1 VAL 58 HA 0.06 0.18 0.75 -0.75 4.13 4.36 2abjG1 VAL 58 HB -0.23 -0.07 0.05 -0.04 2.12 1.83 2abjG1 VAL 58 HG13 -0.22 0.01 -0.12 -0.04 0.97 0.60 2abjG1 VAL 58 HG23 -0.76 0.01 -0.22 -0.04 0.95 -0.06 2abjG1 GLU 59 H 0.20 0.21 0.12 -0.55 8.60 8.57 2abjG1 GLU 59 HA 0.20 0.22 0.93 -0.75 4.29 4.88 2abjG1 GLU 59 HB2 0.12 -0.03 0.10 -0.04 2.09 2.24 2abjG1 GLU 59 HB3 0.09 0.04 0.07 -0.04 1.99 2.14 2abjG1 GLU 59 HG2 0.06 -0.07 -0.06 -0.04 2.34 2.23 2abjG1 GLU 59 HG3 0.03 0.02 0.01 -0.04 2.34 2.36 2abjG1 TRP 60 H 0.17 0.57 0.39 -0.55 7.97 8.55 2abjG1 TRP 60 HA -0.23 0.26 0.75 -0.75 4.62 4.65 2abjG1 TRP 60 HB2 -1.77 0.02 -0.23 -0.04 3.23 1.21 2abjG1 TRP 60 HB3 -0.51 -0.08 -0.04 -0.04 3.23 2.56 2abjG1 TRP 60 HD1 -1.61 -0.04 -0.30 -0.04 7.22 5.23 2abjG1 TRP 60 HE1 -0.26 0.00 -0.06 -0.04 10.20 9.84 2abjG1 TRP 60 HE3 -0.17 -0.20 -0.48 -0.04 7.59 6.69 2abjG1 TRP 60 HZ2 -0.09 0.02 -0.05 -0.04 7.44 7.27 2abjG1 TRP 60 HZ3 -0.10 -0.04 -0.55 -0.04 7.13 6.40 2abjG1 TRP 60 HH2 -0.08 0.07 -0.05 -0.04 7.19 7.08 2abjG1 SER 61 H -1.04 0.58 0.14 -0.55 8.46 7.59 2abjG1 SER 61 HA -0.60 0.24 0.95 -0.75 4.49 4.33 2abjG1 SER 61 HB2 -0.27 0.04 0.08 -0.04 3.95 3.76 2abjG1 SER 61 HB3 -0.39 -0.21 0.10 -0.04 3.93 3.39 2abjG1 SER 62 H -0.76 0.68 0.30 -0.55 8.46 8.14 2abjG1 SER 62 HA -0.78 0.13 0.60 -0.75 4.49 3.69 2abjG1 SER 62 HB2 -0.22 -0.00 0.29 -0.04 3.95 3.97 2abjG1 SER 62 HB3 -0.27 -0.06 0.19 -0.04 3.93 3.75 2abjG1 GLU 63 H -0.47 0.05 -0.00 -0.55 8.60 7.64 2abjG1 GLU 63 HA -0.35 0.18 0.48 -0.75 4.29 3.84 2abjG1 GLU 63 HB2 -0.79 0.04 0.05 -0.04 2.09 1.35 2abjG1 GLU 63 HB3 -0.40 -0.01 0.08 -0.04 1.99 1.61 2abjG1 GLU 63 HG2 -0.44 -0.08 0.12 -0.04 2.34 1.90 2abjG1 GLU 63 HG3 -1.25 0.04 -0.04 -0.04 2.34 1.05 2abjG1 PHE 64 H -0.39 -0.05 -0.21 -0.55 8.34 7.14 2abjG1 PHE 64 HA -0.09 0.26 0.93 -0.75 4.62 4.96 2abjG1 PHE 64 HB2 -0.15 -0.02 -0.03 -0.04 3.15 2.92 2abjG1 PHE 64 HB3 -0.06 0.05 0.03 -0.04 3.06 3.03 2abjG1 PHE 64 HD2 -0.08 0.03 -0.03 -0.04 7.28 7.16 2abjG1 PHE 64 HE2 -0.05 -0.00 -0.03 -0.04 7.38 7.25 2abjG1 PHE 64 HZ -0.04 -0.01 -0.03 -0.04 7.32 7.20 2abjG1 GLY 65 H -0.44 0.21 -0.16 -0.55 8.43 7.50 2abjG1 GLY 65 HA2 -0.23 0.09 0.31 -0.51 4.01 3.67 2abjG1 GLY 65 HA3 0.10 0.12 0.51 -0.51 4.01 4.22 2abjG1 TRP 66 H 0.52 0.14 0.04 -0.55 7.97 8.12 2abjG1 TRP 66 HA 0.42 0.07 0.59 -0.75 4.62 4.94 2abjG1 TRP 66 HB2 0.32 0.01 -0.23 -0.04 3.23 3.29 2abjG1 TRP 66 HB3 0.40 0.11 -0.10 -0.04 3.23 3.60 2abjG1 TRP 66 HD1 0.33 0.08 -0.43 -0.04 7.22 7.16 2abjG1 TRP 66 HE1 0.16 0.63 0.01 -0.04 10.20 10.96 2abjG1 TRP 66 HE3 0.25 0.18 -0.19 -0.04 7.59 7.79 2abjG1 TRP 66 HZ2 0.24 0.19 -0.28 -0.04 7.44 7.55 2abjG1 TRP 66 HZ3 -0.06 0.07 -0.29 -0.04 7.13 6.81 2abjG1 TRP 66 HH2 -0.42 -0.03 -0.18 -0.04 7.19 6.52 2abjG1 GLU 67 H 0.42 0.66 0.33 -0.55 8.60 9.47 2abjG1 GLU 67 HA 0.18 0.08 0.60 -0.75 4.29 4.40 2abjG1 GLU 67 HB2 0.18 0.06 0.10 -0.04 2.09 2.40 2abjG1 GLU 67 HB3 0.20 0.02 0.09 -0.04 1.99 2.25 2abjG1 GLU 67 HG2 0.08 -0.05 0.03 -0.04 2.34 2.37 2abjG1 GLU 67 HG3 0.11 -0.03 0.12 -0.04 2.34 2.50 2abjG1 LYS 68 H 0.14 0.07 0.16 -0.55 8.42 8.23 2abjG1 LYS 68 HA 0.13 0.04 0.60 -0.75 4.32 4.33 2abjG1 LYS 68 HB2 0.05 -0.08 0.13 -0.04 1.87 1.94 2abjG1 LYS 68 HB3 -0.02 0.32 0.12 -0.04 1.79 2.17 2abjG1 LYS 68 HG2 0.07 -0.03 0.09 -0.04 1.46 1.54 2abjG1 LYS 68 HG3 0.06 -0.07 0.11 -0.04 1.46 1.52 2abjG1 LYS 68 HD2 -0.01 0.01 0.06 -0.04 1.69 1.70 2abjG1 LYS 68 HD3 0.00 0.09 0.12 -0.04 1.68 1.85 2abjG1 LYS 68 HE2 0.02 -0.04 0.04 -0.04 2.99 2.97 2abjG1 LYS 68 HE3 0.01 -0.01 0.03 -0.04 2.99 2.98 2abjG1 PRO 69 HA 0.01 0.19 0.78 -0.51 4.44 4.91 2abjG1 PRO 69 HB2 -0.07 0.02 -0.07 -0.04 2.28 2.11 2abjG1 PRO 69 HB3 -0.24 -0.03 0.00 -0.04 2.02 1.71 2abjG1 PRO 69 HG2 0.02 -0.00 -0.06 -0.04 2.03 1.95 2abjG1 PRO 69 HG3 0.16 -0.09 -0.19 -0.04 2.03 1.87 2abjG1 PRO 69 HD2 0.03 0.21 -0.01 -0.04 3.68 3.86 2abjG1 PRO 69 HD3 0.15 -0.02 0.21 -0.04 3.65 3.95 2abjG1 HIS 70 H 0.09 0.69 0.44 -0.55 8.41 9.09 2abjG1 HIS 70 HA -0.01 0.26 1.12 -0.75 4.63 5.25 2abjG1 HIS 70 HB2 -0.01 -0.01 0.18 -0.04 3.26 3.38 2abjG1 HIS 70 HB3 -0.00 0.02 -0.06 -0.04 3.20 3.11 2abjG1 HIS 70 HD2 0.00 0.02 -0.05 -0.04 6.97 6.90 2abjG1 HIS 70 HE1 0.02 -0.06 -0.04 -0.04 7.75 7.63 2abjG1 ILE 71 H -0.00 0.53 0.25 -0.55 8.25 8.48 2abjG1 ILE 71 HA 0.03 0.35 0.97 -0.75 4.18 4.78 2abjG1 ILE 71 HB -0.04 -0.06 0.10 -0.04 1.89 1.85 2abjG1 ILE 71 HG12 -0.02 0.01 -0.05 -0.04 1.49 1.40 2abjG1 ILE 71 HG13 -0.02 -0.07 -0.22 -0.04 1.21 0.86 2abjG1 ILE 71 HG23 -0.07 0.01 -0.16 -0.04 0.93 0.67 2abjG1 ILE 71 HD13 -0.04 0.02 -0.19 -0.04 0.88 0.63 2abjG1 LYS 72 H 0.07 0.53 0.25 -0.55 8.42 8.72 2abjG1 LYS 72 HA 0.12 0.35 0.86 -0.75 4.32 4.89 2abjG1 LYS 72 HB2 0.05 0.05 0.14 -0.04 1.87 2.07 2abjG1 LYS 72 HB3 0.10 -0.05 -0.20 -0.04 1.79 1.59 2abjG1 LYS 72 HG2 0.03 -0.04 -0.12 -0.04 1.46 1.29 2abjG1 LYS 72 HG3 0.00 0.24 -0.16 -0.04 1.46 1.49 2abjG1 LYS 72 HD2 -0.03 -0.00 -0.05 -0.04 1.69 1.56 2abjG1 LYS 72 HD3 -0.02 -0.05 -0.10 -0.04 1.68 1.46 2abjG1 LYS 72 HE2 -0.05 -0.04 -0.11 -0.04 2.99 2.75 2abjG1 LYS 72 HE3 -0.06 0.07 -0.09 -0.04 2.99 2.87 2abjG1 PRO 73 HA -0.09 0.16 0.71 -0.51 4.44 4.70 2abjG1 PRO 73 HB2 -0.03 0.02 0.00 -0.04 2.28 2.23 2abjG1 PRO 73 HB3 -0.06 0.03 0.18 -0.04 2.02 2.12 2abjG1 PRO 73 HG2 0.02 -0.03 0.05 -0.04 2.03 2.03 2abjG1 PRO 73 HG3 0.05 -0.03 -0.04 -0.04 2.03 1.98 2abjG1 PRO 73 HD2 0.03 0.03 0.17 -0.04 3.68 3.87 2abjG1 PRO 73 HD3 0.09 0.40 0.22 -0.04 3.65 4.32 2abjG1 LEU 74 H -0.13 0.70 0.34 -0.55 8.37 8.73 2abjG1 LEU 74 HA -0.09 -0.03 0.41 -0.75 4.35 3.89 2abjG1 LEU 74 HB2 -0.13 0.03 -0.17 -0.04 1.64 1.33 2abjG1 LEU 74 HB3 -0.12 0.02 0.10 -0.04 1.64 1.60 2abjG1 LEU 74 HG -0.16 -0.03 -0.30 -0.04 1.64 1.11 2abjG1 LEU 74 HD13 -0.22 -0.02 -0.05 -0.04 0.93 0.60 2abjG1 LEU 74 HD23 -0.12 0.02 -0.08 -0.04 0.89 0.67 2abjG1 GLN 75 H -0.13 0.24 0.19 -0.55 8.47 8.23 2abjG1 GLN 75 HA -0.09 0.06 0.63 -0.75 4.36 4.21 2abjG1 GLN 75 HB2 -0.07 -0.05 0.06 -0.04 2.15 2.04 2abjG1 GLN 75 HB3 -0.06 0.07 -0.19 -0.04 2.02 1.80 2abjG1 GLN 75 HG2 -0.08 0.07 -0.04 -0.04 2.40 2.31 2abjG1 GLN 75 HG3 -0.10 0.04 -0.16 -0.04 2.39 2.13 2abjG1 GLN 75 HE21 -0.02 -0.10 -0.04 -0.04 6.97 6.77 2abjG1 GLN 75 HE22 -0.03 0.28 -0.14 -0.04 7.69 7.76 2abjG1 ASN 76 H -0.09 0.09 0.09 -0.55 8.53 8.08 2abjG1 ASN 76 HA -0.14 0.05 0.54 -0.75 4.76 4.46 2abjG1 ASN 76 HB2 -0.07 -0.03 0.07 -0.04 2.88 2.80 2abjG1 ASN 76 HB3 -0.08 0.11 -0.05 -0.04 2.79 2.72 2abjG1 ASN 76 HD21 -0.05 0.00 0.01 -0.04 7.03 6.94 2abjG1 ASN 76 HD22 -0.06 0.00 -0.00 -0.04 7.74 7.64 2abjG1 LEU 77 H -0.16 0.11 0.13 -0.55 8.37 7.91 2abjG1 LEU 77 HA -0.14 0.13 0.71 -0.75 4.35 4.30 2abjG1 LEU 77 HB2 -0.15 -0.03 0.05 -0.04 1.64 1.47 2abjG1 LEU 77 HB3 -0.15 0.01 -0.07 -0.04 1.64 1.38 2abjG1 LEU 77 HG -0.37 0.00 0.02 -0.04 1.64 1.25 2abjG1 LEU 77 HD13 -0.60 -0.00 -0.06 -0.04 0.93 0.22 2abjG1 LEU 77 HD23 -0.44 0.03 -0.11 -0.04 0.89 0.32 2abjG1 SER 78 H -0.07 0.20 0.05 -0.55 8.46 8.10 2abjG1 SER 78 HA -0.04 0.14 0.79 -0.75 4.49 4.62 2abjG1 SER 78 HB2 -0.04 0.04 0.01 -0.04 3.95 3.91 2abjG1 SER 78 HB3 -0.03 -0.01 0.15 -0.04 3.93 3.99 2abjG1 LEU 79 H -0.02 0.27 0.01 -0.55 8.37 8.08 2abjG1 LEU 79 HA 0.03 0.13 0.85 -0.75 4.35 4.60 2abjG1 LEU 79 HB2 -0.01 0.02 -0.05 -0.04 1.64 1.56 2abjG1 LEU 79 HB3 0.03 0.13 -0.17 -0.04 1.64 1.60 2abjG1 LEU 79 HG 0.04 -0.00 -0.08 -0.04 1.64 1.56 2abjG1 LEU 79 HD13 -0.01 -0.01 -0.30 -0.04 0.93 0.57 2abjG1 LEU 79 HD23 0.00 0.01 -0.11 -0.04 0.89 0.74 2abjG1 HIS 80 H 0.13 0.14 0.12 -0.55 8.41 8.26 2abjG1 HIS 80 HA 0.01 0.11 0.52 -0.75 4.63 4.51 2abjG1 HIS 80 HB2 0.01 0.05 0.17 -0.04 3.26 3.45 2abjG1 HIS 80 HB3 0.02 -0.02 0.06 -0.04 3.20 3.21 2abjG1 HIS 80 HD2 0.00 0.01 0.06 -0.04 6.97 6.99 2abjG1 HIS 80 HE1 -0.00 0.05 0.05 -0.04 7.75 7.80 2abjG1 PRO 81 HA 0.05 0.13 0.41 -0.51 4.44 4.52 2abjG1 PRO 81 HB2 0.05 0.04 0.00 -0.04 2.28 2.32 2abjG1 PRO 81 HB3 -0.02 0.04 0.13 -0.04 2.02 2.13 2abjG1 PRO 81 HG2 -0.14 0.02 0.06 -0.04 2.03 1.93 2abjG1 PRO 81 HG3 -0.14 0.04 0.09 -0.04 2.03 1.97 2abjG1 PRO 81 HD2 -0.87 0.03 0.26 -0.04 3.68 3.06 2abjG1 PRO 81 HD3 -0.20 0.19 0.23 -0.04 3.65 3.83 2abjG1 GLY 82 H 0.68 -0.00 -0.47 -0.55 8.43 8.10 2abjG1 GLY 82 HA2 0.07 0.11 0.47 -0.51 4.01 4.15 2abjG1 GLY 82 HA3 0.08 0.15 0.17 -0.51 4.01 3.90 2abjG1 SER 83 H 0.18 0.43 -0.43 -0.55 8.46 8.10 2abjG1 SER 83 HA 0.06 0.08 -0.04 -0.75 4.49 3.84 2abjG1 SER 83 HB2 0.09 -0.00 0.01 -0.04 3.95 4.00 2abjG1 SER 83 HB3 0.08 0.02 0.06 -0.04 3.93 4.05 2abjG1 SER 84 H 0.06 0.09 0.07 -0.55 8.46 8.14 2abjG1 SER 84 HA 0.02 0.12 0.36 -0.75 4.49 4.24 2abjG1 SER 84 HB2 0.18 -0.01 0.15 -0.04 3.95 4.23 2abjG1 SER 84 HB3 0.12 0.20 0.20 -0.04 3.93 4.40 2abjG1 ALA 85 H 0.07 0.45 -0.23 -0.55 8.40 8.14 2abjG1 ALA 85 HA 0.06 -0.13 0.49 -0.75 4.34 4.01 2abjG1 ALA 85 HB3 0.08 0.01 0.10 -0.04 1.41 1.56 2abjG1 LEU 86 H 0.04 0.58 -0.33 -0.55 8.37 8.11 2abjG1 LEU 86 HA -0.06 0.11 0.56 -0.75 4.35 4.20 2abjG1 LEU 86 HB2 -0.10 0.23 -0.04 -0.04 1.64 1.69 2abjG1 LEU 86 HB3 -0.20 -0.03 0.04 -0.04 1.64 1.41 2abjG1 LEU 86 HG 0.02 -0.10 -0.12 -0.04 1.64 1.41 2abjG1 LEU 86 HD13 0.00 0.00 -0.07 -0.04 0.93 0.83 2abjG1 LEU 86 HD23 -0.02 -0.01 -0.11 -0.04 0.89 0.72 2abjG1 HIS 87 H -0.04 0.07 -0.14 -0.55 8.41 7.75 2abjG1 HIS 87 HA -0.21 0.19 0.87 -0.75 4.63 4.73 2abjG1 HIS 87 HB2 -0.90 0.01 0.05 -0.04 3.26 2.38 2abjG1 HIS 87 HB3 -1.02 -0.02 -0.01 -0.04 3.20 2.11 2abjG1 HIS 87 HD2 -0.13 0.26 -0.43 -0.04 6.97 6.63 2abjG1 HIS 87 HE1 -0.05 -0.08 -0.04 -0.04 7.75 7.54 2abjG1 TYR 88 H -0.03 0.50 0.18 -0.55 8.29 8.39 2abjG1 TYR 88 HA 0.05 0.20 0.82 -0.75 4.56 4.88 2abjG1 TYR 88 HB2 0.04 0.01 0.10 -0.04 3.06 3.16 2abjG1 TYR 88 HB3 0.03 -0.00 0.14 -0.04 2.98 3.11 2abjG1 TYR 88 HD2 0.04 0.05 -0.06 -0.04 7.15 7.14 2abjG1 TYR 88 HE2 0.00 0.05 -0.16 -0.04 6.85 6.70 2abjG1 ALA 89 H 0.06 0.14 -0.25 -0.55 8.40 7.80 2abjG1 ALA 89 HA 0.07 0.19 0.28 -0.75 4.34 4.12 2abjG1 ALA 89 HB3 0.07 0.00 -0.02 -0.04 1.41 1.42 2abjG1 VAL 90 H 0.09 0.18 -0.27 -0.55 8.24 7.68 2abjG1 VAL 90 HA 0.03 0.18 0.64 -0.75 4.13 4.23 2abjG1 VAL 90 HB 0.05 -0.22 0.07 -0.04 2.12 1.98 2abjG1 VAL 90 HG13 -0.04 0.03 0.01 -0.04 0.97 0.93 2abjG1 VAL 90 HG23 0.11 0.05 -0.05 -0.04 0.95 1.01 2abjG1 GLU 91 H 0.03 0.41 0.31 -0.55 8.60 8.81 2abjG1 GLU 91 HA 0.04 0.39 1.00 -0.75 4.29 4.97 2abjG1 GLU 91 HB2 0.12 0.04 0.05 -0.04 2.09 2.26 2abjG1 GLU 91 HB3 0.09 0.01 -0.37 -0.04 1.99 1.67 2abjG1 GLU 91 HG2 0.10 0.16 -0.12 -0.04 2.34 2.43 2abjG1 GLU 91 HG3 0.15 -0.16 -0.13 -0.04 2.34 2.15 2abjG1 LEU 92 H 0.11 0.60 0.46 -0.55 8.37 9.01 2abjG1 LEU 92 HA 0.18 -0.02 0.65 -0.75 4.35 4.41 2abjG1 LEU 92 HB2 0.02 0.17 0.11 -0.04 1.64 1.90 2abjG1 LEU 92 HB3 0.04 0.02 0.04 -0.04 1.64 1.70 2abjG1 LEU 92 HG 0.07 -0.07 -0.18 -0.04 1.64 1.41 2abjG1 LEU 92 HD13 -0.02 0.02 -0.22 -0.04 0.93 0.67 2abjG1 LEU 92 HD23 0.23 -0.00 -0.24 -0.04 0.89 0.83 2abjG1 PHE 93 H -0.14 0.61 0.37 -0.55 8.34 8.62 2abjG1 PHE 93 HA -0.02 0.22 0.95 -0.75 4.62 5.02 2abjG1 PHE 93 HB2 -0.02 0.16 0.21 -0.04 3.15 3.46 2abjG1 PHE 93 HB3 -0.02 -0.07 -0.08 -0.04 3.06 2.85 2abjG1 PHE 93 HD2 0.02 0.03 -0.17 -0.04 7.28 7.12 2abjG1 PHE 93 HE2 -0.19 -0.04 -0.17 -0.04 7.38 6.95 2abjG1 PHE 93 HZ -0.88 -0.03 -0.09 -0.04 7.32 6.28 2abjG1 GLU 94 H 0.12 0.68 0.37 -0.55 8.60 9.23 2abjG1 GLU 94 HA -0.11 0.10 0.73 -0.75 4.29 4.26 2abjG1 GLU 94 HB2 -0.01 0.00 0.05 -0.04 2.09 2.09 2abjG1 GLU 94 HB3 -0.02 -0.03 0.04 -0.04 1.99 1.94 2abjG1 GLU 94 HG2 -0.01 0.03 -0.10 -0.04 2.34 2.21 2abjG1 GLU 94 HG3 0.01 0.05 0.01 -0.04 2.34 2.37 2abjG1 GLY 95 H 0.03 0.15 0.17 -0.55 8.43 8.23 2abjG1 GLY 95 HA2 -0.23 0.40 0.86 -0.51 4.01 4.53 2abjG1 GLY 95 HA3 0.24 -0.04 0.41 -0.51 4.01 4.11 2abjG1 LEU 96 H -0.35 0.63 0.38 -0.55 8.37 8.49 2abjG1 LEU 96 HA 0.06 0.09 0.65 -0.75 4.35 4.39 2abjG1 LEU 96 HB2 0.01 0.04 0.16 -0.04 1.64 1.81 2abjG1 LEU 96 HB3 0.04 0.03 0.20 -0.04 1.64 1.87 2abjG1 LEU 96 HG -0.01 -0.06 -0.08 -0.04 1.64 1.44 2abjG1 LEU 96 HD13 -0.10 -0.02 -0.12 -0.04 0.93 0.65 2abjG1 LEU 96 HD23 -0.01 -0.00 -0.04 -0.04 0.89 0.79 2abjG1 LYS 97 H 0.05 0.17 0.26 -0.55 8.42 8.34 2abjG1 LYS 97 HA -0.17 0.37 1.20 -0.75 4.32 4.96 2abjG1 LYS 97 HB2 -0.25 -0.07 0.01 -0.04 1.87 1.51 2abjG1 LYS 97 HB3 -0.85 0.14 -0.07 -0.04 1.79 0.97 2abjG1 LYS 97 HG2 0.10 0.05 -0.23 -0.04 1.46 1.35 2abjG1 LYS 97 HG3 0.16 -0.21 -0.39 -0.04 1.46 0.98 2abjG1 LYS 97 HD2 0.21 0.01 -0.11 -0.04 1.69 1.76 2abjG1 LYS 97 HD3 -0.08 0.05 -0.17 -0.04 1.68 1.44 2abjG1 LYS 97 HE2 0.18 0.00 -0.17 -0.04 2.99 2.96 2abjG1 LYS 97 HE3 0.31 -0.17 -0.24 -0.04 2.99 2.86 2abjG1 ALA 98 H -0.26 0.69 0.39 -0.55 8.40 8.67 2abjG1 ALA 98 HA -0.08 0.34 0.96 -0.75 4.34 4.80 2abjG1 ALA 98 HB3 -0.06 -0.03 0.06 -0.04 1.41 1.34 2abjG1 PHE 99 H 0.10 0.54 0.33 -0.55 8.34 8.75 2abjG1 PHE 99 HA -0.10 0.18 1.04 -0.75 4.62 4.99 2abjG1 PHE 99 HB2 -0.28 0.12 0.07 -0.04 3.15 3.03 2abjG1 PHE 99 HB3 -0.81 0.08 -0.16 -0.04 3.06 2.13 2abjG1 PHE 99 HD2 -0.35 0.14 -0.14 -0.04 7.28 6.89 2abjG1 PHE 99 HE2 -0.04 -0.02 -0.13 -0.04 7.38 7.15 2abjG1 PHE 99 HZ -0.11 -0.05 -0.10 -0.04 7.32 7.02 2abjG1 ARG 100 H 0.10 0.28 0.12 -0.55 8.46 8.40 2abjG1 ARG 100 HA 0.03 0.01 0.50 -0.75 4.34 4.13 2abjG1 ARG 100 HB2 -0.10 0.01 -0.04 -0.04 1.90 1.72 2abjG1 ARG 100 HB3 0.02 0.13 0.17 -0.04 1.80 2.07 2abjG1 ARG 100 HG2 -0.06 -0.04 -0.12 -0.04 1.67 1.41 2abjG1 ARG 100 HG3 -0.08 -0.03 -0.14 -0.04 1.67 1.37 2abjG1 ARG 100 HD2 -0.66 0.26 -0.22 -0.04 3.22 2.56 2abjG1 ARG 100 HD3 -0.90 -0.13 -0.05 -0.04 3.22 2.10 2abjG1 GLY 101 H 0.08 0.68 0.18 -0.55 8.43 8.82 2abjG1 GLY 101 HA2 0.22 0.07 0.29 -0.51 4.01 4.09 2abjG1 GLY 101 HA3 0.10 -0.02 0.27 -0.51 4.01 3.85 2abjG1 VAL 102 H 0.13 0.77 0.30 -0.55 8.24 8.89 2abjG1 VAL 102 HA 0.06 0.07 0.50 -0.75 4.13 4.01 2abjG1 VAL 102 HB 0.06 0.05 0.15 -0.04 2.12 2.34 2abjG1 VAL 102 HG13 0.05 0.02 -0.10 -0.04 0.97 0.89 2abjG1 VAL 102 HG23 0.02 -0.02 0.05 -0.04 0.95 0.97 2abjG1 ASP 103 H 0.06 0.08 -0.32 -0.55 8.40 7.68 2abjG1 ASP 103 HA 0.04 0.19 0.64 -0.75 4.63 4.75 2abjG1 ASP 103 HB2 0.03 0.00 0.13 -0.04 2.71 2.84 2abjG1 ASP 103 HB3 0.04 0.04 0.01 -0.04 2.70 2.74 2abjG1 ASN 104 H 0.06 0.59 -0.54 -0.55 8.53 8.10 2abjG1 ASN 104 HA 0.04 0.14 0.17 -0.75 4.76 4.36 2abjG1 ASN 104 HB2 0.07 -0.01 -0.26 -0.04 2.88 2.64 2abjG1 ASN 104 HB3 0.06 0.07 0.08 -0.04 2.79 2.96 2abjG1 ASN 104 HD21 0.15 -0.02 0.01 -0.04 7.03 7.13 2abjG1 ASN 104 HD22 0.08 -0.01 0.00 -0.04 7.74 7.77 2abjG1 LYS 105 H 0.05 -0.03 -0.58 -0.55 8.42 7.31 2abjG1 LYS 105 HA 0.03 0.12 0.68 -0.75 4.32 4.40 2abjG1 LYS 105 HB2 0.04 -0.07 0.00 -0.04 1.87 1.80 2abjG1 LYS 105 HB3 0.04 0.04 -0.02 -0.04 1.79 1.81 2abjG1 LYS 105 HG2 0.03 0.03 -0.00 -0.04 1.46 1.47 2abjG1 LYS 105 HG3 0.03 0.10 -0.08 -0.04 1.46 1.47 2abjG1 LYS 105 HD2 0.03 -0.02 -0.03 -0.04 1.69 1.63 2abjG1 LYS 105 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.64 2abjG1 LYS 105 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.93 2abjG1 LYS 105 HE3 0.02 0.01 -0.01 -0.04 2.99 2.98 2abjG1 ILE 106 H 0.03 0.14 0.19 -0.55 8.25 8.06 2abjG1 ILE 106 HA 0.04 0.33 0.87 -0.75 4.18 4.66 2abjG1 ILE 106 HB 0.02 -0.05 0.13 -0.04 1.89 1.95 2abjG1 ILE 106 HG12 -0.02 0.02 -0.13 -0.04 1.49 1.32 2abjG1 ILE 106 HG13 -0.01 0.02 -0.16 -0.04 1.21 1.02 2abjG1 ILE 106 HG23 0.02 -0.02 -0.19 -0.04 0.93 0.69 2abjG1 ILE 106 HD13 -0.00 0.02 -0.00 -0.04 0.88 0.85 2abjG1 ARG 107 H 0.09 0.59 0.38 -0.55 8.46 8.97 2abjG1 ARG 107 HA 0.08 0.22 1.13 -0.75 4.34 5.02 2abjG1 ARG 107 HB2 0.09 0.18 0.11 -0.04 1.90 2.24 2abjG1 ARG 107 HB3 0.13 0.04 -0.02 -0.04 1.80 1.91 2abjG1 ARG 107 HG2 0.07 -0.11 -0.46 -0.04 1.67 1.13 2abjG1 ARG 107 HG3 0.06 -0.04 -0.37 -0.04 1.67 1.28 2abjG1 ARG 107 HD2 0.07 0.07 -0.07 -0.04 3.22 3.26 2abjG1 ARG 107 HD3 0.05 -0.08 -0.13 -0.04 3.22 3.03 2abjG1 LEU 108 H 0.09 0.59 0.39 -0.55 8.37 8.89 2abjG1 LEU 108 HA 0.15 0.34 1.04 -0.75 4.35 5.13 2abjG1 LEU 108 HB2 0.06 -0.03 0.16 -0.04 1.64 1.79 2abjG1 LEU 108 HB3 0.07 -0.07 0.06 -0.04 1.64 1.66 2abjG1 LEU 108 HG 0.02 -0.07 -0.02 -0.04 1.64 1.54 2abjG1 LEU 108 HD13 0.01 0.04 -0.09 -0.04 0.93 0.85 2abjG1 LEU 108 HD23 0.02 -0.00 -0.06 -0.04 0.89 0.81 2abjG1 PHE 109 H 0.29 0.28 0.21 -0.55 8.34 8.56 2abjG1 PHE 109 HA 0.10 0.29 1.02 -0.75 4.62 5.27 2abjG1 PHE 109 HB2 0.15 0.10 -0.07 -0.04 3.15 3.28 2abjG1 PHE 109 HB3 0.22 -0.05 0.17 -0.04 3.06 3.36 2abjG1 PHE 109 HD2 0.04 -0.00 -0.14 -0.04 7.28 7.14 2abjG1 PHE 109 HE2 0.10 -0.05 -0.11 -0.04 7.38 7.28 2abjG1 PHE 109 HZ -0.14 -0.03 -0.06 -0.04 7.32 7.04 2abjG1 GLN 110 H -0.30 0.91 0.34 -0.55 8.47 8.87 2abjG1 GLN 110 HA -0.23 0.03 0.39 -0.75 4.36 3.80 2abjG1 GLN 110 HB2 -0.39 0.11 -0.10 -0.04 2.15 1.73 2abjG1 GLN 110 HB3 -0.33 -0.14 0.24 -0.04 2.02 1.76 2abjG1 GLN 110 HG2 -1.15 0.14 0.10 -0.04 2.40 1.45 2abjG1 GLN 110 HG3 -1.24 0.01 -0.04 -0.04 2.39 1.08 2abjG1 GLN 110 HE21 -0.75 0.01 -0.02 -0.04 6.97 6.18 2abjG1 GLN 110 HE22 -1.38 0.01 -0.01 -0.04 7.69 6.27 2abjG1 PRO 111 HA 0.00 0.13 0.30 -0.51 4.44 4.36 2abjG1 PRO 111 HB2 0.00 0.01 -0.05 -0.04 2.28 2.20 2abjG1 PRO 111 HB3 0.02 0.09 0.02 -0.04 2.02 2.11 2abjG1 PRO 111 HG2 -0.00 0.00 -0.04 -0.04 2.03 1.95 2abjG1 PRO 111 HG3 0.02 0.10 -0.06 -0.04 2.03 2.05 2abjG1 PRO 111 HD2 -0.03 0.13 -0.00 -0.04 3.68 3.73 2abjG1 PRO 111 HD3 0.01 0.09 -0.46 -0.04 3.65 3.26 2abjG1 ASN 112 H -0.04 0.19 -0.26 -0.55 8.53 7.86 2abjG1 ASN 112 HA -0.02 0.06 0.52 -0.75 4.76 4.57 2abjG1 ASN 112 HB2 -0.04 0.05 0.01 -0.04 2.88 2.85 2abjG1 ASN 112 HB3 -0.04 0.02 0.01 -0.04 2.79 2.74 2abjG1 ASN 112 HD21 -0.01 0.06 -0.04 -0.04 7.03 6.99 2abjG1 ASN 112 HD22 -0.02 0.03 -0.02 -0.04 7.74 7.68 2abjG1 LEU 113 H -0.07 0.33 -0.20 -0.55 8.37 7.89 2abjG1 LEU 113 HA -0.05 0.07 0.59 -0.75 4.35 4.21 2abjG1 LEU 113 HB2 -0.09 0.24 0.19 -0.04 1.64 1.94 2abjG1 LEU 113 HB3 -0.07 0.00 0.07 -0.04 1.64 1.60 2abjG1 LEU 113 HG -0.16 -0.03 0.08 -0.04 1.64 1.48 2abjG1 LEU 113 HD13 -0.19 0.01 0.05 -0.04 0.93 0.76 2abjG1 LEU 113 HD23 -0.08 -0.01 -0.03 -0.04 0.89 0.74 2abjG1 ASN 114 H -0.02 0.28 -0.18 -0.55 8.53 8.07 2abjG1 ASN 114 HA 0.00 0.08 0.65 -0.75 4.76 4.74 2abjG1 ASN 114 HB2 0.00 0.16 0.13 -0.04 2.88 3.13 2abjG1 ASN 114 HB3 0.00 -0.03 0.03 -0.04 2.79 2.75 2abjG1 ASN 114 HD21 0.04 0.06 0.14 -0.04 7.03 7.23 2abjG1 ASN 114 HD22 0.01 -0.10 0.09 -0.04 7.74 7.70 2abjG1 MET 115 H 0.01 0.34 -0.13 -0.55 8.47 8.14 2abjG1 MET 115 HA 0.12 0.07 0.47 -0.75 4.52 4.43 2abjG1 MET 115 HB2 0.01 0.07 0.16 -0.04 2.15 2.35 2abjG1 MET 115 HB3 0.08 -0.10 0.06 -0.04 2.03 2.03 2abjG1 MET 115 HG2 0.02 0.27 0.06 -0.04 2.63 2.94 2abjG1 MET 115 HG3 0.03 -0.03 -0.01 -0.04 2.56 2.51 2abjG1 MET 115 HE3 0.01 0.00 -0.17 -0.04 2.10 1.90 2abjG1 ASP 116 H -0.01 0.50 -0.18 -0.55 8.40 8.16 2abjG1 ASP 116 HA -0.04 0.01 0.42 -0.75 4.63 4.26 2abjG1 ASP 116 HB2 -0.03 0.11 0.18 -0.04 2.71 2.93 2abjG1 ASP 116 HB3 -0.04 -0.01 0.03 -0.04 2.70 2.64 2abjG1 ARG 117 H 0.01 0.39 -0.23 -0.55 8.46 8.08 2abjG1 ARG 117 HA 0.02 0.05 0.49 -0.75 4.34 4.15 2abjG1 ARG 117 HB2 -0.01 0.12 0.19 -0.04 1.90 2.16 2abjG1 ARG 117 HB3 0.00 0.04 0.17 -0.04 1.80 1.97 2abjG1 ARG 117 HG2 -0.02 -0.06 -0.04 -0.04 1.67 1.51 2abjG1 ARG 117 HG3 -0.01 0.01 0.12 -0.04 1.67 1.75 2abjG1 ARG 117 HD2 -0.02 0.00 -0.05 -0.04 3.22 3.12 2abjG1 ARG 117 HD3 -0.01 0.09 0.03 -0.04 3.22 3.29 2abjG1 MET 118 H 0.08 0.54 -0.18 -0.55 8.47 8.37 2abjG1 MET 118 HA 0.10 0.04 0.42 -0.75 4.52 4.33 2abjG1 MET 118 HB2 0.11 0.11 0.09 -0.04 2.15 2.42 2abjG1 MET 118 HB3 0.30 0.04 0.07 -0.04 2.03 2.40 2abjG1 MET 118 HG2 0.42 -0.02 -0.23 -0.04 2.63 2.77 2abjG1 MET 118 HG3 0.16 0.01 -0.13 -0.04 2.56 2.55 2abjG1 MET 118 HE3 -0.19 0.01 -0.24 -0.04 2.10 1.64 2abjG1 TYR 119 H 0.19 0.46 -0.24 -0.55 8.29 8.15 2abjG1 TYR 119 HA -0.16 0.03 0.44 -0.75 4.56 4.11 2abjG1 TYR 119 HB2 -0.27 0.04 0.15 -0.04 3.06 2.94 2abjG1 TYR 119 HB3 -0.12 0.14 0.17 -0.04 2.98 3.13 2abjG1 TYR 119 HD2 -0.45 0.02 -0.11 -0.04 7.15 6.57 2abjG1 TYR 119 HE2 -0.18 0.08 0.05 -0.04 6.85 6.75 2abjG1 ARG 120 H 0.14 0.51 -0.06 -0.55 8.46 8.50 2abjG1 ARG 120 HA 0.08 0.01 0.49 -0.75 4.34 4.16 2abjG1 ARG 120 HB2 0.04 0.13 0.21 -0.04 1.90 2.24 2abjG1 ARG 120 HB3 0.02 -0.02 -0.03 -0.04 1.80 1.73 2abjG1 ARG 120 HG2 0.05 -0.05 0.07 -0.04 1.67 1.70 2abjG1 ARG 120 HG3 0.04 0.12 0.09 -0.04 1.67 1.88 2abjG1 ARG 120 HD2 0.00 -0.02 0.02 -0.04 3.22 3.18 2abjG1 ARG 120 HD3 0.00 -0.04 0.01 -0.04 3.22 3.15 2abjG1 SER 121 H 0.04 0.53 -0.20 -0.55 8.46 8.29 2abjG1 SER 121 HA -0.00 -0.01 0.47 -0.75 4.49 4.19 2abjG1 SER 121 HB2 0.05 0.15 0.14 -0.04 3.95 4.25 2abjG1 SER 121 HB3 0.01 -0.04 -0.07 -0.04 3.93 3.79 2abjG1 ALA 122 H 0.06 0.58 -0.16 -0.55 8.40 8.33 2abjG1 ALA 122 HA -0.09 -0.05 0.33 -0.75 4.34 3.78 2abjG1 ALA 122 HB3 0.13 0.05 -0.06 -0.04 1.41 1.49 2abjG1 VAL 123 H -0.13 0.45 -0.21 -0.55 8.24 7.80 2abjG1 VAL 123 HA -0.13 0.06 0.43 -0.75 4.13 3.74 2abjG1 VAL 123 HB -0.05 0.11 0.19 -0.04 2.12 2.33 2abjG1 VAL 123 HG13 -0.03 -0.02 -0.08 -0.04 0.97 0.80 2abjG1 VAL 123 HG23 -0.21 0.03 0.04 -0.04 0.95 0.77 2abjG1 ARG 124 H -0.04 0.49 -0.11 -0.55 8.46 8.25 2abjG1 ARG 124 HA -0.03 0.02 0.39 -0.75 4.34 3.97 2abjG1 ARG 124 HB2 -0.02 -0.01 0.12 -0.04 1.90 1.95 2abjG1 ARG 124 HB3 -0.02 0.05 0.14 -0.04 1.80 1.93 2abjG1 ARG 124 HG2 -0.02 -0.08 0.01 -0.04 1.67 1.54 2abjG1 ARG 124 HG3 -0.02 0.01 -0.06 -0.04 1.67 1.57 2abjG1 ARG 124 HD2 -0.02 0.01 0.07 -0.04 3.22 3.24 2abjG1 ARG 124 HD3 -0.01 -0.03 0.01 -0.04 3.22 3.15 2abjG1 ALA 125 H -0.07 0.38 -0.35 -0.55 8.40 7.81 2abjG1 ALA 125 HA -0.04 0.07 0.61 -0.75 4.34 4.23 2abjG1 ALA 125 HB3 -0.09 -0.04 0.05 -0.04 1.41 1.29 2abjG1 THR 126 H -0.09 0.39 -0.33 -0.55 8.28 7.69 2abjG1 THR 126 HA -0.10 0.07 0.29 -0.75 4.39 3.90 2abjG1 THR 126 HB -0.06 -0.10 0.20 -0.04 4.32 4.32 2abjG1 THR 126 HG23 -0.04 -0.00 -0.17 -0.04 1.22 0.96 2abjG1 LEU 127 H -0.22 0.22 -0.17 -0.55 8.37 7.66 2abjG1 LEU 127 HA -0.40 0.11 0.59 -0.75 4.35 3.90 2abjG1 LEU 127 HB2 -0.57 -0.05 -0.04 -0.04 1.64 0.95 2abjG1 LEU 127 HB3 -1.24 0.04 -0.11 -0.04 1.64 0.29 2abjG1 LEU 127 HG -0.30 0.05 -0.26 -0.04 1.64 1.09 2abjG1 LEU 127 HD13 -0.53 -0.02 -0.29 -0.04 0.93 0.05 2abjG1 LEU 127 HD23 -0.40 -0.02 -0.23 -0.04 0.89 0.21 2abjG1 PRO 128 HA -0.36 0.01 0.32 -0.51 4.44 3.90 2abjG1 PRO 128 HB2 -0.82 0.15 -0.11 -0.04 2.28 1.45 2abjG1 PRO 128 HB3 -2.16 0.02 -0.02 -0.04 2.02 -0.19 2abjG1 PRO 128 HG2 -0.24 -0.00 -0.08 -0.04 2.03 1.66 2abjG1 PRO 128 HG3 -2.31 -0.04 -0.13 -0.04 2.03 -0.49 2abjG1 PRO 128 HD2 -0.62 0.02 0.04 -0.04 3.68 3.08 2abjG1 PRO 128 HD3 -1.11 0.18 0.02 -0.04 3.65 2.70 2abjG1 VAL 129 H -0.05 0.07 0.12 -0.55 8.24 7.84 2abjG1 VAL 129 HA -0.22 0.05 0.55 -0.75 4.13 3.75 2abjG1 VAL 129 HB -0.04 -0.01 0.13 -0.04 2.12 2.16 2abjG1 VAL 129 HG13 0.09 0.00 -0.09 -0.04 0.97 0.93 2abjG1 VAL 129 HG23 -0.64 0.01 0.02 -0.04 0.95 0.30 2abjG1 PHE 130 H -0.48 0.19 0.18 -0.55 8.34 7.68 2abjG1 PHE 130 HA -0.10 0.27 0.68 -0.75 4.62 4.72 2abjG1 PHE 130 HB2 -0.74 -0.10 0.06 -0.04 3.15 2.33 2abjG1 PHE 130 HB3 -0.30 0.15 -0.16 -0.04 3.06 2.70 2abjG1 PHE 130 HD2 0.03 0.15 -0.40 -0.04 7.28 7.02 2abjG1 PHE 130 HE2 0.12 0.01 -0.16 -0.04 7.38 7.31 2abjG1 PHE 130 HZ 0.07 -0.04 -0.24 -0.04 7.32 7.08 2abjG1 ASP 131 H -0.30 0.19 0.15 -0.55 8.40 7.89 2abjG1 ASP 131 HA -0.09 0.15 0.78 -0.75 4.63 4.72 2abjG1 ASP 131 HB2 -0.13 0.15 0.08 -0.04 2.71 2.77 2abjG1 ASP 131 HB3 -0.24 -0.00 0.19 -0.04 2.70 2.61 2abjG1 LYS 132 H -0.10 0.26 0.19 -0.55 8.42 8.21 2abjG1 LYS 132 HA 0.20 0.12 0.36 -0.75 4.32 4.24 2abjG1 LYS 132 HB2 -0.09 -0.01 0.11 -0.04 1.87 1.84 2abjG1 LYS 132 HB3 -0.00 -0.02 -0.01 -0.04 1.79 1.72 2abjG1 LYS 132 HG2 0.00 0.09 -0.02 -0.04 1.46 1.49 2abjG1 LYS 132 HG3 -0.23 0.06 0.09 -0.04 1.46 1.34 2abjG1 LYS 132 HD2 -0.09 -0.08 -0.28 -0.04 1.69 1.20 2abjG1 LYS 132 HD3 -0.16 0.10 -0.11 -0.04 1.68 1.47 2abjG1 LYS 132 HE2 -0.51 0.04 0.04 -0.04 2.99 2.52 2abjG1 LYS 132 HE3 -0.21 -0.05 0.01 -0.04 2.99 2.71 2abjG1 GLU 133 H -0.06 0.13 -0.08 -0.55 8.60 8.05 2abjG1 GLU 133 HA -0.02 0.09 0.45 -0.75 4.29 4.05 2abjG1 GLU 133 HB2 -0.05 -0.00 0.05 -0.04 2.09 2.05 2abjG1 GLU 133 HB3 -0.04 0.06 0.01 -0.04 1.99 1.98 2abjG1 GLU 133 HG2 -0.03 0.04 0.02 -0.04 2.34 2.32 2abjG1 GLU 133 HG3 -0.05 -0.07 0.02 -0.04 2.34 2.20 2abjG1 GLU 134 H -0.10 0.09 -0.36 -0.55 8.60 7.69 2abjG1 GLU 134 HA -0.06 0.02 0.49 -0.75 4.29 3.98 2abjG1 GLU 134 HB2 -0.41 0.15 0.14 -0.04 2.09 1.93 2abjG1 GLU 134 HB3 -0.26 -0.01 0.01 -0.04 1.99 1.68 2abjG1 GLU 134 HG2 -0.14 -0.11 0.05 -0.04 2.34 2.10 2abjG1 GLU 134 HG3 -0.21 0.25 0.13 -0.04 2.34 2.46 2abjG1 LEU 135 H -0.05 0.44 -0.11 -0.55 8.37 8.10 2abjG1 LEU 135 HA 0.19 0.07 0.44 -0.75 4.35 4.30 2abjG1 LEU 135 HB2 0.02 0.03 -0.00 -0.04 1.64 1.64 2abjG1 LEU 135 HB3 0.09 0.04 0.07 -0.04 1.64 1.80 2abjG1 LEU 135 HG -0.05 -0.02 -0.28 -0.04 1.64 1.25 2abjG1 LEU 135 HD13 -0.15 -0.01 -0.09 -0.04 0.93 0.64 2abjG1 LEU 135 HD23 -0.36 0.01 -0.12 -0.04 0.89 0.38 2abjG1 LEU 136 H 0.02 0.57 -0.09 -0.55 8.37 8.33 2abjG1 LEU 136 HA -0.00 0.04 0.36 -0.75 4.35 3.99 2abjG1 LEU 136 HB2 0.01 0.01 0.06 -0.04 1.64 1.67 2abjG1 LEU 136 HB3 -0.00 0.06 0.10 -0.04 1.64 1.75 2abjG1 LEU 136 HG -0.00 0.02 -0.22 -0.04 1.64 1.40 2abjG1 LEU 136 HD13 -0.00 -0.00 -0.04 -0.04 0.93 0.85 2abjG1 LEU 136 HD23 -0.01 -0.01 -0.11 -0.04 0.89 0.73 2abjG1 GLU 137 H -0.00 0.43 -0.30 -0.55 8.60 8.19 2abjG1 GLU 137 HA -0.00 0.02 0.44 -0.75 4.29 3.99 2abjG1 GLU 137 HB2 -0.01 0.05 0.12 -0.04 2.09 2.20 2abjG1 GLU 137 HB3 -0.01 0.04 0.14 -0.04 1.99 2.13 2abjG1 GLU 137 HG2 -0.01 -0.03 -0.02 -0.04 2.34 2.24 2abjG1 GLU 137 HG3 -0.00 0.03 -0.14 -0.04 2.34 2.18 2abjG1 CYS 138 H 0.02 0.46 -0.19 -0.55 8.50 8.25 2abjG1 CYS 138 HA 0.00 0.04 0.46 -0.75 4.58 4.33 2abjG1 CYS 138 HB2 0.04 0.12 0.13 -0.04 2.97 3.22 2abjG1 CYS 138 HB3 -0.03 -0.02 -0.08 -0.04 2.97 2.80 2abjG1 ILE 139 H -0.01 0.58 -0.21 -0.55 8.25 8.06 2abjG1 ILE 139 HA -0.03 0.02 0.40 -0.75 4.18 3.82 2abjG1 ILE 139 HB -0.02 0.09 0.11 -0.04 1.89 2.03 2abjG1 ILE 139 HG12 -0.06 -0.03 -0.08 -0.04 1.49 1.28 2abjG1 ILE 139 HG13 -0.05 0.08 -0.06 -0.04 1.21 1.14 2abjG1 ILE 139 HG23 -0.04 -0.01 -0.18 -0.04 0.93 0.66 2abjG1 ILE 139 HD13 -0.05 -0.03 -0.16 -0.04 0.88 0.60 2abjG1 GLN 140 H -0.01 0.55 -0.12 -0.55 8.47 8.35 2abjG1 GLN 140 HA -0.00 0.02 0.42 -0.75 4.36 4.04 2abjG1 GLN 140 HB2 -0.00 0.10 0.15 -0.04 2.15 2.36 2abjG1 GLN 140 HB3 0.00 -0.05 0.03 -0.04 2.02 1.96 2abjG1 GLN 140 HG2 0.00 -0.04 -0.02 -0.04 2.40 2.30 2abjG1 GLN 140 HG3 -0.00 0.24 -0.02 -0.04 2.39 2.58 2abjG1 GLN 140 HE21 0.01 0.01 -0.06 -0.04 6.97 6.88 2abjG1 GLN 140 HE22 0.00 -0.02 -0.14 -0.04 7.69 7.49 2abjG1 GLN 141 H -0.01 0.51 -0.20 -0.55 8.47 8.23 2abjG1 GLN 141 HA -0.01 0.05 0.43 -0.75 4.36 4.07 2abjG1 GLN 141 HB2 -0.01 0.10 0.12 -0.04 2.15 2.32 2abjG1 GLN 141 HB3 -0.02 -0.02 -0.02 -0.04 2.02 1.91 2abjG1 GLN 141 HG2 -0.01 0.16 0.05 -0.04 2.40 2.56 2abjG1 GLN 141 HG3 -0.01 -0.01 -0.02 -0.04 2.39 2.32 2abjG1 GLN 141 HE21 -0.00 -0.00 -0.06 -0.04 6.97 6.87 2abjG1 GLN 141 HE22 -0.00 -0.04 -0.05 -0.04 7.69 7.56 2abjG1 LEU 142 H -0.02 0.43 -0.29 -0.55 8.37 7.95 2abjG1 LEU 142 HA -0.02 0.03 0.43 -0.75 4.35 4.03 2abjG1 LEU 142 HB2 -0.02 0.03 0.01 -0.04 1.64 1.61 2abjG1 LEU 142 HB3 -0.02 0.09 0.10 -0.04 1.64 1.77 2abjG1 LEU 142 HG -0.01 0.00 -0.40 -0.04 1.64 1.20 2abjG1 LEU 142 HD13 0.02 0.02 -0.36 -0.04 0.93 0.56 2abjG1 LEU 142 HD23 -0.02 -0.00 -0.16 -0.04 0.89 0.67 2abjG1 VAL 143 H -0.01 0.65 -0.08 -0.55 8.24 8.24 2abjG1 VAL 143 HA 0.02 0.02 0.36 -0.75 4.13 3.79 2abjG1 VAL 143 HB -0.01 -0.02 -0.00 -0.04 2.12 2.04 2abjG1 VAL 143 HG13 0.00 0.09 0.05 -0.04 0.97 1.07 2abjG1 VAL 143 HG23 0.01 -0.01 -0.14 -0.04 0.95 0.77 2abjG1 LYS 144 H 0.01 0.60 -0.26 -0.55 8.42 8.22 2abjG1 LYS 144 HA 0.03 -0.01 0.36 -0.75 4.32 3.95 2abjG1 LYS 144 HB2 0.01 0.07 0.05 -0.04 1.87 1.97 2abjG1 LYS 144 HB3 0.00 0.03 0.13 -0.04 1.79 1.92 2abjG1 LYS 144 HG2 0.01 -0.02 -0.20 -0.04 1.46 1.20 2abjG1 LYS 144 HG3 0.02 -0.04 -0.01 -0.04 1.46 1.39 2abjG1 LYS 144 HD2 0.01 0.32 -0.09 -0.04 1.69 1.89 2abjG1 LYS 144 HD3 0.00 -0.07 -0.05 -0.04 1.68 1.53 2abjG1 LYS 144 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 2abjG1 LYS 144 HE3 0.01 -0.07 -0.04 -0.04 2.99 2.85 2abjG1 LEU 145 H 0.00 0.52 -0.20 -0.55 8.37 8.15 2abjG1 LEU 145 HA 0.01 0.01 0.49 -0.75 4.35 4.11 2abjG1 LEU 145 HB2 -0.08 0.06 0.11 -0.04 1.64 1.69 2abjG1 LEU 145 HB3 -0.06 0.10 0.10 -0.04 1.64 1.74 2abjG1 LEU 145 HG -0.22 -0.04 -0.15 -0.04 1.64 1.19 2abjG1 LEU 145 HD13 -0.09 -0.01 0.02 -0.04 0.93 0.81 2abjG1 LEU 145 HD23 -0.58 -0.02 -0.11 -0.04 0.89 0.14 2abjG1 ASP 146 H 0.09 0.49 -0.26 -0.55 8.40 8.17 2abjG1 ASP 146 HA 0.37 0.10 0.72 -0.75 4.63 5.07 2abjG1 ASP 146 HB2 0.08 0.16 0.10 -0.04 2.71 3.01 2abjG1 ASP 146 HB3 0.16 -0.09 0.21 -0.04 2.70 2.95 2abjG1 GLN 147 H 0.12 0.39 -0.58 -0.55 8.47 7.86 2abjG1 GLN 147 HA 0.10 0.05 0.22 -0.75 4.36 3.97 2abjG1 GLN 147 HB2 0.04 -0.09 0.07 -0.04 2.15 2.13 2abjG1 GLN 147 HB3 0.06 0.09 0.15 -0.04 2.02 2.28 2abjG1 GLN 147 HG2 0.07 0.16 0.09 -0.04 2.40 2.68 2abjG1 GLN 147 HG3 0.07 -0.06 -0.10 -0.04 2.39 2.26 2abjG1 GLN 147 HE21 0.03 -0.08 0.02 -0.04 6.97 6.90 2abjG1 GLN 147 HE22 0.04 0.22 0.08 -0.04 7.69 7.98 2abjG1 GLU 148 H 0.14 0.12 -0.24 -0.55 8.60 8.07 2abjG1 GLU 148 HA 0.11 0.13 0.42 -0.75 4.29 4.20 2abjG1 GLU 148 HB2 -0.01 -0.02 0.01 -0.04 2.09 2.03 2abjG1 GLU 148 HB3 -0.02 0.00 0.06 -0.04 1.99 1.99 2abjG1 GLU 148 HG2 0.07 -0.01 0.02 -0.04 2.34 2.39 2abjG1 GLU 148 HG3 0.03 -0.02 0.02 -0.04 2.34 2.34 2abjG1 TRP 149 H 0.34 0.42 -0.43 -0.55 7.97 7.75 2abjG1 TRP 149 HA 0.04 0.07 0.58 -0.75 4.62 4.56 2abjG1 TRP 149 HB2 0.02 0.26 0.10 -0.04 3.23 3.57 2abjG1 TRP 149 HB3 0.01 -0.05 -0.01 -0.04 3.23 3.14 2abjG1 TRP 149 HD1 0.06 0.02 0.06 -0.04 7.22 7.32 2abjG1 TRP 149 HE1 0.04 -0.03 0.07 -0.04 10.20 10.24 2abjG1 TRP 149 HE3 0.00 0.03 -0.01 -0.04 7.59 7.58 2abjG1 TRP 149 HZ2 0.00 -0.10 -0.03 -0.04 7.44 7.28 2abjG1 TRP 149 HZ3 -0.00 0.01 -0.06 -0.04 7.13 7.04 2abjG1 TRP 149 HH2 0.01 0.05 -0.17 -0.04 7.19 7.04 2abjG1 VAL 150 H 0.13 0.34 -0.21 -0.55 8.24 7.95 2abjG1 VAL 150 HA 0.04 -0.01 0.45 -0.75 4.13 3.85 2abjG1 VAL 150 HB -0.05 0.13 0.11 -0.04 2.12 2.27 2abjG1 VAL 150 HG13 -0.04 -0.00 -0.19 -0.04 0.97 0.70 2abjG1 VAL 150 HG23 0.03 -0.03 0.00 -0.04 0.95 0.91 2abjG1 PRO 151 HA 0.07 0.03 0.16 -0.51 4.44 4.19 2abjG1 PRO 151 HB2 0.08 0.02 -0.10 -0.04 2.28 2.23 2abjG1 PRO 151 HB3 0.08 -0.03 -0.02 -0.04 2.02 2.01 2abjG1 PRO 151 HG2 0.06 0.08 0.08 -0.04 2.03 2.21 2abjG1 PRO 151 HG3 0.08 0.07 0.08 -0.04 2.03 2.22 2abjG1 PRO 151 HD2 0.02 -0.06 -0.07 -0.04 3.68 3.52 2abjG1 PRO 151 HD3 0.06 0.17 0.13 -0.04 3.65 3.97 2abjG1 TYR 152 H 0.24 0.14 0.07 -0.55 8.29 8.19 2abjG1 TYR 152 HA 0.05 0.15 0.71 -0.75 4.56 4.71 2abjG1 TYR 152 HB2 -0.00 -0.03 0.21 -0.04 3.06 3.20 2abjG1 TYR 152 HB3 0.01 -0.04 0.15 -0.04 2.98 3.06 2abjG1 TYR 152 HD2 -0.00 -0.01 0.02 -0.04 7.15 7.12 2abjG1 TYR 152 HE2 -0.01 0.01 0.02 -0.04 6.85 6.82 2abjG1 SER 153 H 0.08 0.63 -0.19 -0.55 8.46 8.43 2abjG1 SER 153 HA 0.04 0.03 0.52 -0.75 4.49 4.33 2abjG1 SER 153 HB2 0.06 0.13 -0.20 -0.04 3.95 3.90 2abjG1 SER 153 HB3 0.07 0.04 -0.15 -0.04 3.93 3.85 2abjG1 THR 154 H -0.06 0.14 0.11 -0.55 8.28 7.92 2abjG1 THR 154 HA -0.42 0.29 0.68 -0.75 4.39 4.19 2abjG1 THR 154 HB -0.59 0.01 0.16 -0.04 4.32 3.87 2abjG1 THR 154 HG23 -0.08 0.02 -0.01 -0.04 1.22 1.11 2abjG1 SER 155 H -0.04 -0.05 -0.41 -0.55 8.46 7.42 2abjG1 SER 155 HA -0.04 0.21 0.82 -0.75 4.49 4.73 2abjG1 SER 155 HB2 -0.00 -0.00 0.00 -0.04 3.95 3.91 2abjG1 SER 155 HB3 -0.00 0.01 0.15 -0.04 3.93 4.05 2abjG1 ALA 156 H 0.14 0.34 -0.20 -0.55 8.40 8.14 2abjG1 ALA 156 HA 0.14 0.19 0.89 -0.75 4.34 4.80 2abjG1 ALA 156 HB3 0.08 0.02 0.04 -0.04 1.41 1.51 2abjG1 SER 157 H 0.07 0.77 0.46 -0.55 8.46 9.21 2abjG1 SER 157 HA -0.02 0.09 0.82 -0.75 4.49 4.63 2abjG1 SER 157 HB2 -0.65 0.08 0.10 -0.04 3.95 3.44 2abjG1 SER 157 HB3 -0.09 0.04 -0.21 -0.04 3.93 3.63 2abjG1 LEU 158 H -0.20 0.66 0.38 -0.55 8.37 8.66 2abjG1 LEU 158 HA -0.01 0.20 1.00 -0.75 4.35 4.78 2abjG1 LEU 158 HB2 0.00 0.03 0.03 -0.04 1.64 1.67 2abjG1 LEU 158 HB3 -0.07 -0.14 0.19 -0.04 1.64 1.58 2abjG1 LEU 158 HG -0.03 0.05 -0.23 -0.04 1.64 1.39 2abjG1 LEU 158 HD13 0.05 0.02 -0.32 -0.04 0.93 0.64 2abjG1 LEU 158 HD23 0.02 -0.02 -0.12 -0.04 0.89 0.73 2abjG1 TYR 159 H 0.03 0.70 0.28 -0.55 8.29 8.76 2abjG1 TYR 159 HA -0.08 0.09 0.78 -0.75 4.56 4.60 2abjG1 TYR 159 HB2 -0.11 0.02 0.07 -0.04 3.06 3.00 2abjG1 TYR 159 HB3 -0.23 0.09 0.16 -0.04 2.98 2.96 2abjG1 TYR 159 HD2 -0.02 0.00 -0.16 -0.04 7.15 6.93 2abjG1 TYR 159 HE2 0.13 -0.08 -0.10 -0.04 6.85 6.77 2abjG1 ILE 160 H -0.54 0.83 0.49 -0.55 8.25 8.48 2abjG1 ILE 160 HA -0.17 0.24 0.98 -0.75 4.18 4.48 2abjG1 ILE 160 HB -0.19 -0.11 0.05 -0.04 1.89 1.59 2abjG1 ILE 160 HG12 -0.09 0.03 -0.17 -0.04 1.49 1.21 2abjG1 ILE 160 HG13 -0.14 0.11 -0.27 -0.04 1.21 0.87 2abjG1 ILE 160 HG23 -0.10 -0.02 -0.16 -0.04 0.93 0.61 2abjG1 ILE 160 HD13 -0.07 -0.03 -0.24 -0.04 0.88 0.49 2abjG1 ARG 161 H -0.11 0.71 0.25 -0.55 8.46 8.76 2abjG1 ARG 161 HA -0.13 0.35 1.02 -0.75 4.34 4.83 2abjG1 ARG 161 HB2 0.11 0.00 -0.10 -0.04 1.90 1.86 2abjG1 ARG 161 HB3 0.07 -0.04 0.15 -0.04 1.80 1.94 2abjG1 ARG 161 HG2 0.13 -0.02 -0.02 -0.04 1.67 1.71 2abjG1 ARG 161 HG3 0.01 -0.07 -0.08 -0.04 1.67 1.49 2abjG1 ARG 161 HD2 0.15 0.11 0.03 -0.04 3.22 3.47 2abjG1 ARG 161 HD3 0.21 0.09 0.14 -0.04 3.22 3.62 2abjG1 PRO 162 HA -0.17 0.26 0.92 -0.51 4.44 4.94 2abjG1 PRO 162 HB2 -0.07 -0.05 -0.01 -0.04 2.28 2.12 2abjG1 PRO 162 HB3 -0.14 0.02 0.02 -0.04 2.02 1.89 2abjG1 PRO 162 HG2 -0.06 -0.03 -0.06 -0.04 2.03 1.84 2abjG1 PRO 162 HG3 -0.09 0.02 -0.07 -0.04 2.03 1.85 2abjG1 PRO 162 HD2 -0.05 0.03 0.05 -0.04 3.68 3.67 2abjG1 PRO 162 HD3 -0.13 0.17 -0.43 -0.04 3.65 3.22 2abjG1 ALA 163 H -0.41 0.83 0.52 -0.55 8.40 8.79 2abjG1 ALA 163 HA -0.08 0.24 1.02 -0.75 4.34 4.76 2abjG1 ALA 163 HB3 -0.83 -0.00 0.01 -0.04 1.41 0.55 2abjG1 PHE 164 H 0.09 0.54 0.34 -0.55 8.34 8.75 2abjG1 PHE 164 HA -0.01 0.21 1.09 -0.75 4.62 5.16 2abjG1 PHE 164 HB2 -0.03 -0.04 -0.25 -0.04 3.15 2.78 2abjG1 PHE 164 HB3 0.03 -0.08 0.09 -0.04 3.06 3.06 2abjG1 PHE 164 HD2 0.12 0.05 -0.09 -0.04 7.28 7.33 2abjG1 PHE 164 HE2 0.26 0.03 -0.20 -0.04 7.38 7.42 2abjG1 PHE 164 HZ 0.29 0.13 -0.14 -0.04 7.32 7.56 2abjG1 ILE 165 H 0.41 0.75 0.40 -0.55 8.25 9.25 2abjG1 ILE 165 HA 0.09 0.27 1.30 -0.75 4.18 5.09 2abjG1 ILE 165 HB 0.15 0.06 0.07 -0.04 1.89 2.12 2abjG1 ILE 165 HG12 0.41 0.10 0.06 -0.04 1.49 2.02 2abjG1 ILE 165 HG13 0.23 -0.17 -0.01 -0.04 1.21 1.22 2abjG1 ILE 165 HG23 0.21 -0.02 -0.15 -0.04 0.93 0.93 2abjG1 ILE 165 HD13 0.19 0.00 -0.10 -0.04 0.88 0.93 2abjG1 GLY 166 H 0.04 0.86 0.40 -0.55 8.43 9.18 2abjG1 GLY 166 HA2 0.04 0.15 0.91 -0.51 4.01 4.60 2abjG1 GLY 166 HA3 0.04 0.02 0.47 -0.51 4.01 4.03 2abjG1 THR 167 H 0.10 0.76 0.32 -0.55 8.28 8.91 2abjG1 THR 167 HA 0.08 0.13 0.76 -0.75 4.39 4.60 2abjG1 THR 167 HB 0.11 -0.02 -0.28 -0.04 4.32 4.09 2abjG1 THR 167 HG23 0.07 -0.00 0.05 -0.04 1.22 1.29 2abjG1 GLU 168 H 0.06 0.08 0.15 -0.55 8.60 8.34 2abjG1 GLU 168 HA -0.00 0.07 0.53 -0.75 4.29 4.13 2abjG1 GLU 168 HB2 0.05 -0.02 0.29 -0.04 2.09 2.37 2abjG1 GLU 168 HB3 0.02 0.16 0.11 -0.04 1.99 2.23 2abjG1 GLU 168 HG2 0.05 -0.23 0.30 -0.04 2.34 2.42 2abjG1 GLU 168 HG3 0.04 0.20 0.20 -0.04 2.34 2.75 2abjG1 PRO 169 HA -0.27 0.02 0.19 -0.51 4.44 3.87 2abjG1 PRO 169 HB2 -0.65 0.01 0.06 -0.04 2.28 1.66 2abjG1 PRO 169 HB3 -0.73 -0.00 0.13 -0.04 2.02 1.38 2abjG1 PRO 169 HG2 -0.16 0.01 0.06 -0.04 2.03 1.90 2abjG1 PRO 169 HG3 -0.15 0.04 0.10 -0.04 2.03 1.99 2abjG1 PRO 169 HD2 -0.07 0.00 0.24 -0.04 3.68 3.82 2abjG1 PRO 169 HD3 -0.06 0.25 0.28 -0.04 3.65 4.07 2abjG1 SER 170 H -0.07 -0.00 -0.48 -0.55 8.46 7.36 2abjG1 SER 170 HA -0.08 0.18 0.80 -0.75 4.49 4.63 2abjG1 SER 170 HB2 -0.03 -0.06 0.07 -0.04 3.95 3.89 2abjG1 SER 170 HB3 -0.06 -0.01 -0.03 -0.04 3.93 3.79 2abjG1 LEU 171 H -0.03 0.07 0.14 -0.55 8.37 8.00 2abjG1 LEU 171 HA -0.04 0.26 0.43 -0.75 4.35 4.25 2abjG1 LEU 171 HB2 -0.00 -0.05 0.03 -0.04 1.64 1.57 2abjG1 LEU 171 HB3 -0.01 0.03 0.11 -0.04 1.64 1.72 2abjG1 LEU 171 HG -0.07 -0.05 0.06 -0.04 1.64 1.54 2abjG1 LEU 171 HD13 -0.03 -0.00 0.00 -0.04 0.93 0.85 2abjG1 LEU 171 HD23 -0.40 0.03 -0.10 -0.04 0.89 0.38 2abjG1 GLY 172 H 0.02 -0.05 -0.20 -0.55 8.43 7.65 2abjG1 GLY 172 HA2 -0.01 0.02 0.52 -0.51 4.01 4.04 2abjG1 GLY 172 HA3 -0.00 -0.01 0.21 -0.51 4.01 3.70 2abjG1 VAL 173 H -0.14 0.09 0.13 -0.55 8.24 7.78 2abjG1 VAL 173 HA -0.35 0.13 0.61 -0.75 4.13 3.77 2abjG1 VAL 173 HB -0.23 -0.05 0.23 -0.04 2.12 2.03 2abjG1 VAL 173 HG13 -0.43 0.01 -0.01 -0.04 0.97 0.50 2abjG1 VAL 173 HG23 -0.67 0.01 0.08 -0.04 0.95 0.32 2abjG1 LYS 174 H -0.02 0.40 0.18 -0.55 8.42 8.43 2abjG1 LYS 174 HA -0.04 0.09 0.61 -0.75 4.32 4.23 2abjG1 LYS 174 HB2 -0.01 -0.03 0.06 -0.04 1.87 1.84 2abjG1 LYS 174 HB3 -0.03 0.02 -0.33 -0.04 1.79 1.41 2abjG1 LYS 174 HG2 -0.00 0.05 -0.31 -0.04 1.46 1.16 2abjG1 LYS 174 HG3 0.01 0.13 -0.31 -0.04 1.46 1.25 2abjG1 LYS 174 HD2 -0.01 0.04 -0.07 -0.04 1.69 1.61 2abjG1 LYS 174 HD3 -0.01 -0.05 -0.13 -0.04 1.68 1.45 2abjG1 LYS 174 HE2 0.00 0.00 -0.07 -0.04 2.99 2.88 2abjG1 LYS 174 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 2abjG1 LYS 175 H -0.01 0.07 0.11 -0.55 8.42 8.04 2abjG1 LYS 175 HA -0.01 0.17 0.54 -0.75 4.32 4.25 2abjG1 LYS 175 HB2 -0.01 -0.03 0.16 -0.04 1.87 1.95 2abjG1 LYS 175 HB3 0.01 -0.10 0.10 -0.04 1.79 1.76 2abjG1 LYS 175 HG2 0.03 0.12 -0.12 -0.04 1.46 1.45 2abjG1 LYS 175 HG3 -0.03 0.21 0.15 -0.04 1.46 1.74 2abjG1 LYS 175 HD2 -0.00 -0.07 0.03 -0.04 1.69 1.61 2abjG1 LYS 175 HD3 0.04 -0.08 -0.02 -0.04 1.68 1.57 2abjG1 LYS 175 HE2 0.01 -0.03 -0.05 -0.04 2.99 2.88 2abjG1 LYS 175 HE3 -0.05 0.18 -0.01 -0.04 2.99 3.06 2abjG1 PRO 176 HA 0.07 -0.03 0.57 -0.51 4.44 4.54 2abjG1 PRO 176 HB2 0.10 0.02 0.08 -0.04 2.28 2.43 2abjG1 PRO 176 HB3 0.05 -0.10 0.27 -0.04 2.02 2.20 2abjG1 PRO 176 HG2 -0.09 0.10 0.08 -0.04 2.03 2.07 2abjG1 PRO 176 HG3 -0.06 -0.01 0.05 -0.04 2.03 1.97 2abjG1 PRO 176 HD2 -0.04 0.26 0.23 -0.04 3.68 4.09 2abjG1 PRO 176 HD3 -0.01 0.17 0.25 -0.04 3.65 4.03 2abjG1 THR 177 H 0.08 0.10 0.26 -0.55 8.28 8.17 2abjG1 THR 177 HA 0.21 0.26 0.86 -0.75 4.39 4.97 2abjG1 THR 177 HB -0.08 -0.09 0.25 -0.04 4.32 4.35 2abjG1 THR 177 HG23 0.01 0.05 0.02 -0.04 1.22 1.25 2abjG1 LYS 178 H 0.20 0.13 -0.04 -0.55 8.42 8.15 2abjG1 LYS 178 HA 0.07 0.31 0.80 -0.75 4.32 4.75 2abjG1 LYS 178 HB2 0.02 -0.14 -0.13 -0.04 1.87 1.58 2abjG1 LYS 178 HB3 0.07 -0.10 -0.32 -0.04 1.79 1.40 2abjG1 LYS 178 HG2 -0.04 0.04 0.17 -0.04 1.46 1.59 2abjG1 LYS 178 HG3 -0.01 -0.02 0.00 -0.04 1.46 1.40 2abjG1 LYS 178 HD2 0.05 -0.02 -0.06 -0.04 1.69 1.62 2abjG1 LYS 178 HD3 0.05 0.16 0.14 -0.04 1.68 1.99 2abjG1 LYS 178 HE2 0.03 0.02 0.03 -0.04 2.99 3.02 2abjG1 LYS 178 HE3 -0.00 -0.04 0.04 -0.04 2.99 2.95 2abjG1 ALA 179 H 0.31 0.60 0.29 -0.55 8.40 9.05 2abjG1 ALA 179 HA 0.18 0.09 0.92 -0.75 4.34 4.78 2abjG1 ALA 179 HB3 0.16 0.02 -0.08 -0.04 1.41 1.47 2abjG1 LEU 180 H 0.27 0.64 0.32 -0.55 8.37 9.06 2abjG1 LEU 180 HA 0.25 0.24 0.90 -0.75 4.35 4.99 2abjG1 LEU 180 HB2 0.16 -0.05 -0.04 -0.04 1.64 1.66 2abjG1 LEU 180 HB3 0.27 -0.04 0.08 -0.04 1.64 1.91 2abjG1 LEU 180 HG 0.08 -0.02 -0.04 -0.04 1.64 1.62 2abjG1 LEU 180 HD13 0.08 -0.01 -0.14 -0.04 0.93 0.83 2abjG1 LEU 180 HD23 0.13 0.03 -0.10 -0.04 0.89 0.91 2abjG1 LEU 181 H 0.24 0.70 0.31 -0.55 8.37 9.07 2abjG1 LEU 181 HA -0.01 0.27 1.15 -0.75 4.35 5.00 2abjG1 LEU 181 HB2 -0.47 -0.02 0.02 -0.04 1.64 1.13 2abjG1 LEU 181 HB3 -0.32 -0.06 0.12 -0.04 1.64 1.35 2abjG1 LEU 181 HG -0.61 0.11 0.00 -0.04 1.64 1.09 2abjG1 LEU 181 HD13 -1.23 -0.02 -0.12 -0.04 0.93 -0.48 2abjG1 LEU 181 HD23 -0.42 -0.01 -0.27 -0.04 0.89 0.16 2abjG1 PHE 182 H -0.31 0.76 0.39 -0.55 8.34 8.64 2abjG1 PHE 182 HA -0.10 0.19 0.74 -0.75 4.62 4.70 2abjG1 PHE 182 HB2 -0.05 0.14 0.20 -0.04 3.15 3.41 2abjG1 PHE 182 HB3 -0.03 -0.07 -0.01 -0.04 3.06 2.91 2abjG1 PHE 182 HD2 -0.01 -0.01 -0.25 -0.04 7.28 6.97 2abjG1 PHE 182 HE2 0.00 -0.01 -0.10 -0.04 7.38 7.23 2abjG1 PHE 182 HZ 0.00 -0.01 -0.08 -0.04 7.32 7.20 2abjG1 VAL 183 H 0.09 0.54 0.33 -0.55 8.24 8.65 2abjG1 VAL 183 HA -0.08 0.32 0.98 -0.75 4.13 4.59 2abjG1 VAL 183 HB -0.04 -0.09 0.07 -0.04 2.12 2.02 2abjG1 VAL 183 HG13 -0.06 0.00 -0.26 -0.04 0.97 0.61 2abjG1 VAL 183 HG23 -0.12 -0.02 -0.21 -0.04 0.95 0.55 2abjG1 LEU 184 H 0.02 0.51 0.22 -0.55 8.37 8.57 2abjG1 LEU 184 HA 0.05 0.17 0.93 -0.75 4.35 4.74 2abjG1 LEU 184 HB2 0.13 0.05 0.14 -0.04 1.64 1.92 2abjG1 LEU 184 HB3 0.23 0.07 -0.07 -0.04 1.64 1.82 2abjG1 LEU 184 HG -0.16 0.05 0.00 -0.04 1.64 1.48 2abjG1 LEU 184 HD13 0.08 0.00 -0.12 -0.04 0.93 0.85 2abjG1 LEU 184 HD23 0.05 0.00 -0.06 -0.04 0.89 0.85 2abjG1 LEU 185 H 0.03 0.24 0.24 -0.55 8.37 8.33 2abjG1 LEU 185 HA -0.03 0.33 1.02 -0.75 4.35 4.92 2abjG1 LEU 185 HB2 -0.14 -0.08 0.12 -0.04 1.64 1.50 2abjG1 LEU 185 HB3 -0.07 0.05 0.00 -0.04 1.64 1.58 2abjG1 LEU 185 HG -0.04 -0.04 -0.26 -0.04 1.64 1.26 2abjG1 LEU 185 HD13 -0.04 -0.01 -0.18 -0.04 0.93 0.66 2abjG1 LEU 185 HD23 -0.05 0.02 -0.15 -0.04 0.89 0.67 2abjG1 SER 186 H -0.04 0.59 0.24 -0.55 8.46 8.70 2abjG1 SER 186 HA -0.25 0.30 1.07 -0.75 4.49 4.86 2abjG1 SER 186 HB2 -0.41 -0.06 -0.19 -0.04 3.95 3.24 2abjG1 SER 186 HB3 -0.16 -0.13 0.07 -0.04 3.93 3.67 2abjG1 PRO 187 HA 0.03 0.12 0.79 -0.51 4.44 4.86 2abjG1 PRO 187 HB2 0.08 -0.05 0.01 -0.04 2.28 2.28 2abjG1 PRO 187 HB3 0.15 0.16 0.14 -0.04 2.02 2.43 2abjG1 PRO 187 HG2 0.31 -0.02 0.03 -0.04 2.03 2.30 2abjG1 PRO 187 HG3 0.50 0.06 0.05 -0.04 2.03 2.60 2abjG1 PRO 187 HD2 -0.11 0.30 0.10 -0.04 3.68 3.93 2abjG1 PRO 187 HD3 -0.08 0.01 0.01 -0.04 3.65 3.55 2abjG1 VAL 188 H 0.01 0.67 0.52 -0.55 8.24 8.89 2abjG1 VAL 188 HA -0.04 0.09 0.78 -0.75 4.13 4.20 2abjG1 VAL 188 HB -0.02 -0.06 0.10 -0.04 2.12 2.10 2abjG1 VAL 188 HG13 0.16 -0.03 -0.09 -0.04 0.97 0.97 2abjG1 VAL 188 HG23 -0.51 -0.04 -0.14 -0.04 0.95 0.22 2abjG1 GLY 189 H 0.07 0.08 0.08 -0.55 8.43 8.10 2abjG1 GLY 189 HA2 0.08 0.13 0.94 -0.51 4.01 4.65 2abjG1 GLY 189 HA3 0.06 0.01 0.38 -0.51 4.01 3.95 2abjG1 PRO 190 HA 0.08 0.18 0.49 -0.51 4.44 4.68 2abjG1 PRO 190 HB2 0.02 -0.03 0.18 -0.04 2.28 2.41 2abjG1 PRO 190 HB3 0.04 0.10 0.17 -0.04 2.02 2.30 2abjG1 PRO 190 HG2 0.03 -0.02 0.11 -0.04 2.03 2.10 2abjG1 PRO 190 HG3 0.02 -0.03 0.12 -0.04 2.03 2.10 2abjG1 PRO 190 HD2 0.04 0.04 0.18 -0.04 3.68 3.90 2abjG1 PRO 190 HD3 0.05 0.23 0.17 -0.04 3.65 4.06 2abjG1 PHE 197 HA 0.01 -0.07 0.26 -0.75 4.62 4.06 2abjG1 PHE 197 HB2 0.00 0.01 0.06 -0.04 3.15 3.18 2abjG1 PHE 197 HB3 0.01 -0.04 -0.14 -0.04 3.06 2.84 2abjG1 PHE 197 HD2 -0.01 0.03 0.02 -0.04 7.28 7.28 2abjG1 PHE 197 HE2 -0.04 0.07 -0.09 -0.04 7.38 7.28 2abjG1 PHE 197 HZ -0.07 0.02 -0.15 -0.04 7.32 7.07 2abjG1 ASN 198 H 0.21 0.12 0.08 -0.55 8.53 8.39 2abjG1 ASN 198 HA 0.09 0.22 0.93 -0.75 4.76 5.25 2abjG1 ASN 198 HB2 0.08 -0.05 0.21 -0.04 2.88 3.08 2abjG1 ASN 198 HB3 0.05 0.03 0.08 -0.04 2.79 2.91 2abjG1 ASN 198 HD21 0.04 -0.04 0.02 -0.04 7.03 7.00 2abjG1 ASN 198 HD22 0.05 0.03 0.09 -0.04 7.74 7.87 2abjG1 PRO 199 HA 0.00 0.23 0.31 -0.51 4.44 4.47 2abjG1 PRO 199 HB2 0.02 -0.07 -0.13 -0.04 2.28 2.06 2abjG1 PRO 199 HB3 0.00 -0.04 -0.11 -0.04 2.02 1.83 2abjG1 PRO 199 HG2 0.05 0.00 0.00 -0.04 2.03 2.04 2abjG1 PRO 199 HG3 0.05 0.02 -0.00 -0.04 2.03 2.06 2abjG1 PRO 199 HD2 0.07 0.12 0.19 -0.04 3.68 4.02 2abjG1 PRO 199 HD3 0.09 0.23 -0.09 -0.04 3.65 3.84 2abjG1 VAL 200 H 0.01 0.47 0.38 -0.55 8.24 8.55 2abjG1 VAL 200 HA 0.02 0.24 1.01 -0.75 4.13 4.66 2abjG1 VAL 200 HB 0.02 -0.04 0.02 -0.04 2.12 2.08 2abjG1 VAL 200 HG13 0.02 0.04 -0.09 -0.04 0.97 0.90 2abjG1 VAL 200 HG23 0.02 0.03 -0.08 -0.04 0.95 0.88 2abjG1 SER 201 H 0.03 0.21 0.24 -0.55 8.46 8.39 2abjG1 SER 201 HA 0.03 0.15 1.00 -0.75 4.49 4.92 2abjG1 SER 201 HB2 0.05 0.08 0.21 -0.04 3.95 4.24 2abjG1 SER 201 HB3 0.08 0.04 -0.07 -0.04 3.93 3.94 2abjG1 LEU 202 H 0.03 0.67 0.30 -0.55 8.37 8.83 2abjG1 LEU 202 HA 0.05 0.31 1.00 -0.75 4.35 4.95 2abjG1 LEU 202 HB2 -0.02 -0.02 0.11 -0.04 1.64 1.67 2abjG1 LEU 202 HB3 -0.03 -0.04 -0.14 -0.04 1.64 1.39 2abjG1 LEU 202 HG -0.01 0.06 -0.16 -0.04 1.64 1.49 2abjG1 LEU 202 HD13 -0.04 -0.01 -0.16 -0.04 0.93 0.69 2abjG1 LEU 202 HD23 0.00 0.01 -0.35 -0.04 0.89 0.51 2abjG1 TRP 203 H 0.16 0.56 0.37 -0.55 7.97 8.51 2abjG1 TRP 203 HA -0.02 0.17 1.08 -0.75 4.62 5.10 2abjG1 TRP 203 HB2 -0.05 0.03 0.08 -0.04 3.23 3.25 2abjG1 TRP 203 HB3 -0.06 -0.05 0.09 -0.04 3.23 3.17 2abjG1 TRP 203 HD1 -0.01 0.01 -0.01 -0.04 7.22 7.17 2abjG1 TRP 203 HE1 -0.00 0.01 -0.03 -0.04 10.20 10.13 2abjG1 TRP 203 HE3 0.03 -0.05 -0.17 -0.04 7.59 7.35 2abjG1 TRP 203 HZ2 -0.00 -0.01 -0.05 -0.04 7.44 7.33 2abjG1 TRP 203 HZ3 0.13 -0.05 -0.08 -0.04 7.13 7.09 2abjG1 TRP 203 HH2 0.02 -0.03 -0.05 -0.04 7.19 7.09 2abjG1 ALA 204 H -0.54 0.77 0.32 -0.55 8.40 8.40 2abjG1 ALA 204 HA -0.16 0.22 0.97 -0.75 4.34 4.63 2abjG1 ALA 204 HB3 -0.14 -0.01 0.02 -0.04 1.41 1.24 2abjG1 ASN 205 H -0.10 0.30 0.17 -0.55 8.53 8.35 2abjG1 ASN 205 HA -0.29 0.19 0.96 -0.75 4.76 4.87 2abjG1 ASN 205 HB2 -0.25 0.05 -0.04 -0.04 2.88 2.61 2abjG1 ASN 205 HB3 0.08 -0.00 0.18 -0.04 2.79 3.01 2abjG1 ASN 205 HD21 -0.08 0.03 -0.02 -0.04 7.03 6.92 2abjG1 ASN 205 HD22 0.34 0.04 -0.02 -0.04 7.74 8.05 2abjG1 PRO 206 HA 0.09 0.16 0.44 -0.51 4.44 4.62 2abjG1 PRO 206 HB2 0.10 0.05 0.00 -0.04 2.28 2.39 2abjG1 PRO 206 HB3 0.01 0.00 0.07 -0.04 2.02 2.05 2abjG1 PRO 206 HG2 -0.09 0.04 0.03 -0.04 2.03 1.97 2abjG1 PRO 206 HG3 -0.22 0.04 0.06 -0.04 2.03 1.87 2abjG1 PRO 206 HD2 -0.19 0.08 0.26 -0.04 3.68 3.80 2abjG1 PRO 206 HD3 -0.03 0.17 0.07 -0.04 3.65 3.82 2abjG1 LYS 207 H -0.16 0.01 -0.49 -0.55 8.42 7.23 2abjG1 LYS 207 HA -0.02 0.13 0.51 -0.75 4.32 4.19 2abjG1 LYS 207 HB2 -0.33 -0.03 0.02 -0.04 1.87 1.49 2abjG1 LYS 207 HB3 -0.18 0.02 0.07 -0.04 1.79 1.66 2abjG1 LYS 207 HG2 -0.05 0.03 0.00 -0.04 1.46 1.40 2abjG1 LYS 207 HG3 -0.07 -0.06 -0.09 -0.04 1.46 1.20 2abjG1 LYS 207 HD2 -0.07 0.02 -0.00 -0.04 1.69 1.60 2abjG1 LYS 207 HD3 -0.05 0.01 -0.01 -0.04 1.68 1.59 2abjG1 LYS 207 HE2 -0.13 0.00 -0.00 -0.04 2.99 2.83 2abjG1 LYS 207 HE3 -0.06 0.02 0.00 -0.04 2.99 2.91 2abjG1 TYR 208 H 0.00 0.33 -0.17 -0.55 8.29 7.90 2abjG1 TYR 208 HA 0.21 0.15 0.90 -0.75 4.56 5.07 2abjG1 TYR 208 HB2 0.27 0.02 0.13 -0.04 3.06 3.44 2abjG1 TYR 208 HB3 0.48 0.04 0.03 -0.04 2.98 3.48 2abjG1 TYR 208 HD2 0.16 0.07 -0.00 -0.04 7.15 7.34 2abjG1 TYR 208 HE2 0.24 0.02 -0.05 -0.04 6.85 7.02 2abjG1 VAL 209 H 0.33 0.24 0.10 -0.55 8.24 8.37 2abjG1 VAL 209 HA 0.42 0.22 0.98 -0.75 4.13 5.00 2abjG1 VAL 209 HB 0.21 -0.01 0.06 -0.04 2.12 2.34 2abjG1 VAL 209 HG13 0.57 -0.03 -0.06 -0.04 0.97 1.40 2abjG1 VAL 209 HG23 0.28 0.03 -0.15 -0.04 0.95 1.06 2abjG1 ARG 210 H 0.14 0.15 0.13 -0.55 8.46 8.33 2abjG1 ARG 210 HA -0.70 0.12 0.42 -0.75 4.34 3.43 2abjG1 ARG 210 HB2 -1.61 -0.05 0.12 -0.04 1.90 0.31 2abjG1 ARG 210 HB3 -0.47 -0.01 0.10 -0.04 1.80 1.38 2abjG1 ARG 210 HG2 -0.69 0.04 -0.02 -0.04 1.67 0.96 2abjG1 ARG 210 HG3 -1.66 -0.00 0.04 -0.04 1.67 0.00 2abjG1 ARG 210 HD2 -0.56 0.04 -0.01 -0.04 3.22 2.65 2abjG1 ARG 210 HD3 -1.08 -0.05 0.02 -0.04 3.22 2.06 2abjG1 ALA 211 H 0.03 0.17 0.03 -0.55 8.40 8.09 2abjG1 ALA 211 HA -0.01 0.14 0.77 -0.75 4.34 4.48 2abjG1 ALA 211 HB3 -0.12 0.03 -0.04 -0.04 1.41 1.24 2abjG1 TRP 212 H 0.17 0.17 0.15 -0.55 7.97 7.92 2abjG1 TRP 212 HA 0.01 0.14 0.79 -0.75 4.62 4.81 2abjG1 TRP 212 HB2 0.02 0.01 -0.08 -0.04 3.23 3.14 2abjG1 TRP 212 HB3 0.03 0.14 -0.12 -0.04 3.23 3.23 2abjG1 TRP 212 HD1 0.19 0.09 -0.17 -0.04 7.22 7.29 2abjG1 TRP 212 HE1 0.08 -0.03 0.03 -0.04 10.20 10.23 2abjG1 TRP 212 HE3 0.05 0.15 0.00 -0.04 7.59 7.75 2abjG1 TRP 212 HZ2 -0.04 -0.04 0.02 -0.04 7.44 7.35 2abjG1 TRP 212 HZ3 0.03 0.03 0.02 -0.04 7.13 7.16 2abjG1 TRP 212 HH2 0.00 -0.01 0.02 -0.04 7.19 7.16 2abjG1 LYS 213 H -0.28 0.14 0.09 -0.55 8.42 7.82 2abjG1 LYS 213 HA -0.06 0.04 0.56 -0.75 4.32 4.10 2abjG1 LYS 213 HB2 -0.16 0.00 0.13 -0.04 1.87 1.80 2abjG1 LYS 213 HB3 -0.08 0.08 0.05 -0.04 1.79 1.79 2abjG1 LYS 213 HG2 -0.24 -0.01 -0.09 -0.04 1.46 1.07 2abjG1 LYS 213 HG3 -0.41 -0.06 0.03 -0.04 1.46 0.97 2abjG1 LYS 213 HD2 -0.17 -0.02 0.02 -0.04 1.69 1.47 2abjG1 LYS 213 HD3 -0.12 0.12 0.04 -0.04 1.68 1.68 2abjG1 LYS 213 HE2 -0.15 0.08 -0.09 -0.04 2.99 2.78 2abjG1 LYS 213 HE3 -0.41 -0.07 -0.08 -0.04 2.99 2.39 2abjG1 GLY 214 H 0.01 0.16 0.22 -0.55 8.43 8.27 2abjG1 GLY 214 HA2 0.03 0.03 0.37 -0.51 4.01 3.94 2abjG1 GLY 214 HA3 0.08 0.14 0.79 -0.51 4.01 4.51 2abjG1 GLY 215 H 0.04 0.12 0.08 -0.55 8.43 8.12 2abjG1 GLY 215 HA2 0.03 0.24 0.77 -0.51 4.01 4.54 2abjG1 GLY 215 HA3 0.05 -0.06 0.38 -0.51 4.01 3.87 2abjG1 THR 216 H -0.02 0.15 0.17 -0.55 8.28 8.04 2abjG1 THR 216 HA -0.02 0.23 0.83 -0.75 4.39 4.68 2abjG1 THR 216 HB -0.02 -0.03 0.17 -0.04 4.32 4.40 2abjG1 THR 216 HG23 -0.01 0.03 -0.12 -0.04 1.22 1.08 2abjG1 GLY 217 H -0.05 0.14 -0.03 -0.55 8.43 7.94 2abjG1 GLY 217 HA2 -0.13 0.15 0.33 -0.51 4.01 3.85 2abjG1 GLY 217 HA3 -0.10 0.01 0.24 -0.51 4.01 3.65 2abjG1 ASP 218 H -0.05 0.10 -0.39 -0.55 8.40 7.52 2abjG1 ASP 218 HA -0.04 0.17 0.49 -0.75 4.63 4.49 2abjG1 ASP 218 HB2 -0.04 -0.00 0.12 -0.04 2.71 2.76 2abjG1 ASP 218 HB3 -0.05 -0.11 -0.15 -0.04 2.70 2.36 2abjG1 CYS 219 H -0.04 0.44 -0.33 -0.55 8.50 8.02 2abjG1 CYS 219 HA -0.02 0.16 0.84 -0.75 4.58 4.81 2abjG1 CYS 219 HB2 -0.02 0.12 0.12 -0.04 2.97 3.15 2abjG1 CYS 219 HB3 -0.01 -0.07 0.08 -0.04 2.97 2.94 2abjG1 LYS 220 H -0.05 0.17 0.07 -0.55 8.42 8.06 2abjG1 LYS 220 HA 0.04 0.21 0.75 -0.75 4.32 4.57 2abjG1 LYS 220 HB2 -0.18 -0.06 0.14 -0.04 1.87 1.74 2abjG1 LYS 220 HB3 -0.47 0.21 0.37 -0.04 1.79 1.85 2abjG1 LYS 220 HG2 -1.18 -0.01 0.01 -0.04 1.46 0.23 2abjG1 LYS 220 HG3 -0.14 0.02 -0.02 -0.04 1.46 1.28 2abjG1 LYS 220 HD2 -0.12 -0.04 -0.01 -0.04 1.69 1.48 2abjG1 LYS 220 HD3 -0.29 0.07 0.11 -0.04 1.68 1.52 2abjG1 LYS 220 HE2 -0.01 -0.08 0.03 -0.04 2.99 2.88 2abjG1 LYS 220 HE3 -0.23 0.03 -0.11 -0.04 2.99 2.64 2abjG1 MET 221 H 0.05 0.25 -0.53 -0.55 8.47 7.69 2abjG1 MET 221 HA 0.09 0.15 0.92 -0.75 4.52 4.94 2abjG1 MET 221 HB2 0.03 0.02 0.12 -0.04 2.15 2.28 2abjG1 MET 221 HB3 0.06 0.01 0.13 -0.04 2.03 2.18 2abjG1 MET 221 HG2 0.01 0.10 0.07 -0.04 2.63 2.77 2abjG1 MET 221 HG3 0.01 -0.14 -0.02 -0.04 2.56 2.36 2abjG1 MET 221 HE3 0.00 0.01 0.01 -0.04 2.10 2.08 2abjG1 GLY 222 H 0.20 0.54 0.19 -0.55 8.43 8.82 2abjG1 GLY 222 HA2 0.50 0.04 0.24 -0.51 4.01 4.29 2abjG1 GLY 222 HA3 0.23 0.09 0.27 -0.51 4.01 4.09 2abjG1 GLY 223 H 0.12 0.23 -0.16 -0.55 8.43 8.07 2abjG1 GLY 223 HA2 0.07 0.02 0.40 -0.51 4.01 3.99 2abjG1 GLY 223 HA3 0.04 0.12 0.29 -0.51 4.01 3.95 2abjG1 ASN 224 H 0.01 0.49 -0.36 -0.55 8.53 8.12 2abjG1 ASN 224 HA -0.21 0.07 0.45 -0.75 4.76 4.32 2abjG1 ASN 224 HB2 -0.86 0.10 0.03 -0.04 2.88 2.11 2abjG1 ASN 224 HB3 -0.63 -0.03 0.07 -0.04 2.79 2.16 2abjG1 ASN 224 HD21 -0.06 0.23 0.10 -0.04 7.03 7.27 2abjG1 ASN 224 HD22 -0.07 0.09 0.16 -0.04 7.74 7.88 2abjG1 TYR 225 H 0.11 0.45 -0.28 -0.55 8.29 8.01 2abjG1 TYR 225 HA 0.04 0.16 0.67 -0.75 4.56 4.68 2abjG1 TYR 225 HB2 0.10 0.12 0.07 -0.04 3.06 3.31 2abjG1 TYR 225 HB3 0.09 -0.05 0.00 -0.04 2.98 2.98 2abjG1 TYR 225 HD2 0.18 0.01 -0.06 -0.04 7.15 7.24 2abjG1 TYR 225 HE2 0.10 -0.00 -0.14 -0.04 6.85 6.77 2abjG1 GLY 226 H 0.12 0.28 0.07 -0.55 8.43 8.36 2abjG1 GLY 226 HA2 0.10 0.06 0.43 -0.51 4.01 4.09 2abjG1 GLY 226 HA3 0.08 0.11 0.33 -0.51 4.01 4.02 2abjG1 SER 227 H 0.03 0.25 -0.28 -0.55 8.46 7.91 2abjG1 SER 227 HA 0.05 0.05 0.42 -0.75 4.49 4.25 2abjG1 SER 227 HB2 -0.00 0.01 0.08 -0.04 3.95 4.00 2abjG1 SER 227 HB3 -0.00 0.00 0.08 -0.04 3.93 3.97 2abjG1 SER 228 H 0.12 0.42 -0.77 -0.55 8.46 7.68 2abjG1 SER 228 HA 0.42 0.12 0.67 -0.75 4.49 4.94 2abjG1 SER 228 HB2 0.23 0.26 0.12 -0.04 3.95 4.52 2abjG1 SER 228 HB3 0.44 -0.12 0.01 -0.04 3.93 4.22 2abjG1 LEU 229 H 0.14 0.37 0.00 -0.55 8.37 8.34 2abjG1 LEU 229 HA 0.10 0.03 0.27 -0.75 4.35 3.99 2abjG1 LEU 229 HB2 0.10 0.16 0.18 -0.04 1.64 2.04 2abjG1 LEU 229 HB3 0.07 0.00 -0.03 -0.04 1.64 1.64 2abjG1 LEU 229 HG 0.06 -0.02 0.04 -0.04 1.64 1.68 2abjG1 LEU 229 HD13 0.11 0.01 0.04 -0.04 0.93 1.04 2abjG1 LEU 229 HD23 0.05 0.01 0.03 -0.04 0.89 0.95 2abjG1 PHE 230 H 0.20 0.19 -0.24 -0.55 8.34 7.94 2abjG1 PHE 230 HA -0.04 0.08 0.42 -0.75 4.62 4.33 2abjG1 PHE 230 HB2 -0.03 0.04 0.06 -0.04 3.15 3.18 2abjG1 PHE 230 HB3 -0.13 0.03 0.02 -0.04 3.06 2.94 2abjG1 PHE 230 HD2 -0.18 0.01 -0.14 -0.04 7.28 6.93 2abjG1 PHE 230 HE2 0.10 0.01 -0.04 -0.04 7.38 7.40 2abjG1 PHE 230 HZ 0.06 0.01 -0.03 -0.04 7.32 7.32 2abjG1 ALA 231 H 0.08 0.21 -0.21 -0.55 8.40 7.94 2abjG1 ALA 231 HA -0.16 0.02 0.40 -0.75 4.34 3.85 2abjG1 ALA 231 HB3 -0.10 0.05 0.09 -0.04 1.41 1.41 2abjG1 GLN 232 H 0.04 0.48 -0.12 -0.55 8.47 8.32 2abjG1 GLN 232 HA -0.04 -0.02 0.44 -0.75 4.36 3.99 2abjG1 GLN 232 HB2 0.07 -0.04 0.05 -0.04 2.15 2.19 2abjG1 GLN 232 HB3 0.03 0.10 0.09 -0.04 2.02 2.20 2abjG1 GLN 232 HG2 0.03 0.00 -0.03 -0.04 2.40 2.35 2abjG1 GLN 232 HG3 -0.02 0.02 -0.25 -0.04 2.39 2.10 2abjG1 GLN 232 HE21 -0.01 0.51 0.02 -0.04 6.97 7.46 2abjG1 GLN 232 HE22 -0.01 -0.04 -0.02 -0.04 7.69 7.59 2abjG1 CYS 233 H -0.11 0.57 -0.13 -0.55 8.50 8.28 2abjG1 CYS 233 HA -0.13 0.03 0.48 -0.75 4.58 4.21 2abjG1 CYS 233 HB2 -0.29 0.13 0.20 -0.04 2.97 2.97 2abjG1 CYS 233 HB3 -0.23 -0.04 -0.01 -0.04 2.97 2.65 2abjG1 GLU 234 H -0.31 0.52 -0.11 -0.55 8.60 8.16 2abjG1 GLU 234 HA -0.37 0.02 0.44 -0.75 4.29 3.64 2abjG1 GLU 234 HB2 -0.28 0.03 0.09 -0.04 2.09 1.89 2abjG1 GLU 234 HB3 -0.13 0.11 0.08 -0.04 1.99 2.01 2abjG1 GLU 234 HG2 -0.91 -0.01 -0.16 -0.04 2.34 1.21 2abjG1 GLU 234 HG3 -0.32 -0.01 0.02 -0.04 2.34 1.99 2abjG1 ASP 235 H -0.22 0.45 -0.31 -0.55 8.40 7.78 2abjG1 ASP 235 HA -0.42 -0.06 0.39 -0.75 4.63 3.79 2abjG1 ASP 235 HB2 -0.07 0.14 0.15 -0.04 2.71 2.89 2abjG1 ASP 235 HB3 -0.10 0.32 0.07 -0.04 2.70 2.95 2abjG1 VAL 236 H -0.17 0.52 -0.07 -0.55 8.24 7.97 2abjG1 VAL 236 HA -0.11 0.24 0.45 -0.75 4.13 3.96 2abjG1 VAL 236 HB -0.07 0.05 0.10 -0.04 2.12 2.16 2abjG1 VAL 236 HG13 -0.11 0.06 0.12 -0.04 0.97 1.00 2abjG1 VAL 236 HG23 -0.07 -0.02 -0.05 -0.04 0.95 0.77 2abjG1 ASP 237 H -0.24 0.50 -0.22 -0.55 8.40 7.90 2abjG1 ASP 237 HA -0.14 0.00 0.45 -0.75 4.63 4.19 2abjG1 ASP 237 HB2 -0.32 0.15 0.13 -0.04 2.71 2.63 2abjG1 ASP 237 HB3 -0.20 -0.07 0.03 -0.04 2.70 2.42 2abjG1 ASN 238 H -0.40 0.38 -0.54 -0.55 8.53 7.42 2abjG1 ASN 238 HA -0.16 0.14 0.78 -0.75 4.76 4.77 2abjG1 ASN 238 HB2 -1.07 0.09 0.12 -0.04 2.88 1.97 2abjG1 ASN 238 HB3 -0.16 -0.09 0.16 -0.04 2.79 2.66 2abjG1 ASN 238 HD21 -0.55 -0.12 -0.06 -0.04 7.03 6.26 2abjG1 ASN 238 HD22 -0.94 0.73 0.09 -0.04 7.74 7.59 2abjG1 GLY 239 H -0.12 0.50 -0.36 -0.55 8.43 7.90 2abjG1 GLY 239 HA2 -0.04 0.04 0.28 -0.51 4.01 3.79 2abjG1 GLY 239 HA3 -0.02 0.00 0.34 -0.51 4.01 3.82 2abjG1 CYS 240 H -0.10 0.42 -0.27 -0.55 8.50 8.01 2abjG1 CYS 240 HA 0.04 0.08 0.74 -0.75 4.58 4.68 2abjG1 CYS 240 HB2 0.03 0.05 -0.13 -0.04 2.97 2.88 2abjG1 CYS 240 HB3 0.10 -0.00 -0.17 -0.04 2.97 2.85 2abjG1 GLN 241 H 0.03 0.50 0.32 -0.55 8.47 8.77 2abjG1 GLN 241 HA -0.01 0.19 0.69 -0.75 4.36 4.47 2abjG1 GLN 241 HB2 0.02 -0.06 0.17 -0.04 2.15 2.23 2abjG1 GLN 241 HB3 0.01 0.00 0.05 -0.04 2.02 2.04 2abjG1 GLN 241 HG2 0.01 0.07 0.03 -0.04 2.40 2.47 2abjG1 GLN 241 HG3 0.00 0.05 -0.08 -0.04 2.39 2.32 2abjG1 GLN 241 HE21 0.01 0.35 0.03 -0.04 6.97 7.32 2abjG1 GLN 241 HE22 -0.00 0.00 -0.27 -0.04 7.69 7.38 2abjG1 GLN 242 H 0.02 0.35 0.27 -0.55 8.47 8.57 2abjG1 GLN 242 HA 0.01 0.15 0.66 -0.75 4.36 4.42 2abjG1 GLN 242 HB2 0.02 -0.01 -0.14 -0.04 2.15 1.98 2abjG1 GLN 242 HB3 0.02 -0.04 -0.06 -0.04 2.02 1.90 2abjG1 GLN 242 HG2 0.02 0.09 -0.44 -0.04 2.40 2.03 2abjG1 GLN 242 HG3 0.03 -0.00 -0.16 -0.04 2.39 2.22 2abjG1 GLN 242 HE21 0.04 -0.09 0.09 -0.04 6.97 6.96 2abjG1 GLN 242 HE22 0.02 0.65 0.30 -0.04 7.69 8.62 2abjG1 VAL 243 H -0.07 0.12 0.17 -0.55 8.24 7.91 2abjG1 VAL 243 HA -0.12 0.21 0.88 -0.75 4.13 4.35 2abjG1 VAL 243 HB -0.63 -0.07 0.12 -0.04 2.12 1.49 2abjG1 VAL 243 HG13 -1.34 0.01 -0.19 -0.04 0.97 -0.58 2abjG1 VAL 243 HG23 -0.17 -0.00 -0.21 -0.04 0.95 0.53 2abjG1 LEU 244 H -0.16 0.59 0.16 -0.55 8.37 8.41 2abjG1 LEU 244 HA -0.10 0.17 0.96 -0.75 4.35 4.63 2abjG1 LEU 244 HB2 -0.08 -0.02 -0.08 -0.04 1.64 1.42 2abjG1 LEU 244 HB3 -0.12 -0.02 -0.05 -0.04 1.64 1.41 2abjG1 LEU 244 HG -0.07 -0.01 -0.33 -0.04 1.64 1.19 2abjG1 LEU 244 HD13 -0.03 0.03 -0.13 -0.04 0.93 0.76 2abjG1 LEU 244 HD23 -0.14 -0.01 -0.15 -0.04 0.89 0.55 2abjG1 TRP 245 H 0.13 0.69 0.29 -0.55 7.97 8.54 2abjG1 TRP 245 HA 0.10 0.11 0.65 -0.75 4.62 4.73 2abjG1 TRP 245 HB2 0.04 -0.13 0.32 -0.04 3.23 3.42 2abjG1 TRP 245 HB3 0.08 -0.03 0.10 -0.04 3.23 3.34 2abjG1 TRP 245 HD1 0.05 0.04 -0.09 -0.04 7.22 7.17 2abjG1 TRP 245 HE1 0.08 -0.02 0.04 -0.04 10.20 10.26 2abjG1 TRP 245 HE3 0.15 0.07 -0.04 -0.04 7.59 7.73 2abjG1 TRP 245 HZ2 0.07 -0.02 0.02 -0.04 7.44 7.48 2abjG1 TRP 245 HZ3 0.19 -0.03 -0.27 -0.04 7.13 6.97 2abjG1 TRP 245 HH2 0.05 0.03 0.04 -0.04 7.19 7.27 2abjG1 LEU 246 H 0.27 0.27 0.30 -0.55 8.37 8.66 2abjG1 LEU 246 HA 0.15 0.35 0.88 -0.75 4.35 4.98 2abjG1 LEU 246 HB2 0.14 0.02 0.05 -0.04 1.64 1.80 2abjG1 LEU 246 HB3 0.14 -0.05 -0.06 -0.04 1.64 1.63 2abjG1 LEU 246 HG -0.01 0.12 -0.14 -0.04 1.64 1.57 2abjG1 LEU 246 HD13 -0.08 -0.03 -0.14 -0.04 0.93 0.63 2abjG1 LEU 246 HD23 -0.10 0.01 -0.27 -0.04 0.89 0.49 2abjG1 TYR 247 H 0.21 0.56 0.27 -0.55 8.29 8.77 2abjG1 TYR 247 HA 0.14 0.19 0.98 -0.75 4.56 5.12 2abjG1 TYR 247 HB2 0.07 0.07 -0.08 -0.04 3.06 3.08 2abjG1 TYR 247 HB3 0.02 0.01 0.02 -0.04 2.98 2.99 2abjG1 TYR 247 HD2 -0.05 0.04 -0.02 -0.04 7.15 7.08 2abjG1 TYR 247 HE2 -0.92 -0.02 0.02 -0.04 6.85 5.89 2abjG1 GLY 248 H -0.42 0.21 0.15 -0.55 8.43 7.83 2abjG1 GLY 248 HA2 -0.59 0.09 0.39 -0.51 4.01 3.38 2abjG1 GLY 248 HA3 -0.61 0.05 0.38 -0.51 4.01 3.32 2abjG1 ARG 249 H -0.23 0.16 0.18 -0.55 8.46 8.01 2abjG1 ARG 249 HA -0.24 0.16 0.49 -0.75 4.34 3.99 2abjG1 ARG 249 HB2 -0.13 0.06 0.06 -0.04 1.90 1.84 2abjG1 ARG 249 HB3 -0.11 0.04 0.13 -0.04 1.80 1.83 2abjG1 ARG 249 HG2 -0.15 -0.07 0.16 -0.04 1.67 1.56 2abjG1 ARG 249 HG3 -0.13 -0.00 0.02 -0.04 1.67 1.51 2abjG1 ARG 249 HD2 -0.08 0.01 0.02 -0.04 3.22 3.14 2abjG1 ARG 249 HD3 -0.07 0.03 0.00 -0.04 3.22 3.15 2abjG1 ASP 250 H -0.20 0.04 -0.14 -0.55 8.40 7.56 2abjG1 ASP 250 HA -0.17 0.20 0.65 -0.75 4.63 4.56 2abjG1 ASP 250 HB2 -0.05 -0.03 0.08 -0.04 2.71 2.67 2abjG1 ASP 250 HB3 -0.09 0.03 0.03 -0.04 2.70 2.64 2abjG1 HIS 251 H -0.29 0.34 -0.58 -0.55 8.41 7.34 2abjG1 HIS 251 HA 0.00 0.13 0.18 -0.75 4.63 4.19 2abjG1 HIS 251 HB2 -0.00 -0.05 0.12 -0.04 3.26 3.29 2abjG1 HIS 251 HB3 -0.02 -0.02 0.11 -0.04 3.20 3.23 2abjG1 HIS 251 HD2 0.09 -0.06 -0.10 -0.04 6.97 6.86 2abjG1 HIS 251 HE1 0.02 -0.01 -0.02 -0.04 7.75 7.70 2abjG1 GLN 252 H 0.05 0.50 0.12 -0.55 8.47 8.59 2abjG1 GLN 252 HA 0.04 0.07 0.83 -0.75 4.36 4.54 2abjG1 GLN 252 HB2 0.10 0.11 0.08 -0.04 2.15 2.39 2abjG1 GLN 252 HB3 0.06 -0.11 -0.04 -0.04 2.02 1.89 2abjG1 GLN 252 HG2 0.21 0.26 0.14 -0.04 2.40 2.96 2abjG1 GLN 252 HG3 0.20 0.02 -0.10 -0.04 2.39 2.47 2abjG1 GLN 252 HE21 -0.04 -0.02 -0.05 -0.04 6.97 6.83 2abjG1 GLN 252 HE22 0.11 0.02 -0.08 -0.04 7.69 7.70 2abjG1 ILE 253 H -0.01 0.71 0.39 -0.55 8.25 8.79 2abjG1 ILE 253 HA 0.01 0.12 0.63 -0.75 4.18 4.18 2abjG1 ILE 253 HB -0.09 0.01 0.03 -0.04 1.89 1.80 2abjG1 ILE 253 HG12 -0.12 0.01 -0.16 -0.04 1.49 1.18 2abjG1 ILE 253 HG13 -0.09 -0.01 -0.18 -0.04 1.21 0.89 2abjG1 ILE 253 HG23 -0.08 0.00 -0.28 -0.04 0.93 0.54 2abjG1 ILE 253 HD13 -0.15 -0.01 -0.30 -0.04 0.88 0.37 2abjG1 THR 254 H 0.09 0.50 0.27 -0.55 8.28 8.59 2abjG1 THR 254 HA -0.00 0.16 0.92 -0.75 4.39 4.71 2abjG1 THR 254 HB 0.00 0.01 -0.04 -0.04 4.32 4.24 2abjG1 THR 254 HG23 0.07 0.01 -0.22 -0.04 1.22 1.04 2abjG1 GLU 255 H 0.21 0.21 0.33 -0.55 8.60 8.80 2abjG1 GLU 255 HA 0.05 0.13 0.94 -0.75 4.29 4.66 2abjG1 GLU 255 HB2 0.21 -0.05 0.06 -0.04 2.09 2.27 2abjG1 GLU 255 HB3 0.15 0.24 0.03 -0.04 1.99 2.37 2abjG1 GLU 255 HG2 -0.00 0.14 -0.36 -0.04 2.34 2.08 2abjG1 GLU 255 HG3 -0.01 0.02 -0.10 -0.04 2.34 2.21 2abjG1 VAL 256 H 0.11 0.54 0.04 -0.55 8.24 8.38 2abjG1 VAL 256 HA 0.08 0.21 1.04 -0.75 4.13 4.70 2abjG1 VAL 256 HB 0.03 0.01 -0.07 -0.04 2.12 2.05 2abjG1 VAL 256 HG13 -0.01 -0.01 -0.23 -0.04 0.97 0.68 2abjG1 VAL 256 HG23 0.06 0.00 -0.05 -0.04 0.95 0.92 2abjG1 GLY 257 H 0.13 0.60 0.22 -0.55 8.43 8.83 2abjG1 GLY 257 HA2 0.40 0.00 0.39 -0.51 4.01 4.29 2abjG1 GLY 257 HA3 0.18 0.00 0.55 -0.51 4.01 4.23 2abjG1 THR 258 H 0.17 0.15 0.17 -0.55 8.28 8.22 2abjG1 THR 258 HA 0.25 0.19 0.70 -0.75 4.39 4.78 2abjG1 THR 258 HB 0.18 -0.01 0.19 -0.04 4.32 4.63 2abjG1 THR 258 HG23 0.28 0.01 -0.05 -0.04 1.22 1.41 2abjG1 MET 259 H 0.16 0.43 -0.51 -0.55 8.47 8.00 2abjG1 MET 259 HA 0.11 0.17 1.01 -0.75 4.52 5.05 2abjG1 MET 259 HB2 0.10 0.18 0.07 -0.04 2.15 2.46 2abjG1 MET 259 HB3 0.11 -0.11 0.03 -0.04 2.03 2.02 2abjG1 MET 259 HG2 0.09 -0.07 -0.41 -0.04 2.63 2.19 2abjG1 MET 259 HG3 0.08 -0.11 -0.40 -0.04 2.56 2.09 2abjG1 MET 259 HE3 0.06 0.01 -0.10 -0.04 2.10 2.03 2abjG1 ASN 260 H 0.10 0.38 0.35 -0.55 8.53 8.81 2abjG1 ASN 260 HA -0.01 0.16 0.82 -0.75 4.76 4.98 2abjG1 ASN 260 HB2 0.11 -0.09 0.16 -0.04 2.88 3.02 2abjG1 ASN 260 HB3 -0.15 0.09 0.10 -0.04 2.79 2.79 2abjG1 ASN 260 HD21 -0.01 0.49 0.16 -0.04 7.03 7.62 2abjG1 ASN 260 HD22 -0.04 0.03 0.11 -0.04 7.74 7.80 2abjG1 LEU 261 H -0.20 0.28 0.27 -0.55 8.37 8.18 2abjG1 LEU 261 HA -0.10 0.17 0.83 -0.75 4.35 4.51 2abjG1 LEU 261 HB2 -0.07 -0.12 -0.19 -0.04 1.64 1.22 2abjG1 LEU 261 HB3 -0.17 0.14 0.06 -0.04 1.64 1.62 2abjG1 LEU 261 HG -0.10 -0.08 -0.31 -0.04 1.64 1.11 2abjG1 LEU 261 HD13 -0.22 0.01 -0.40 -0.04 0.93 0.27 2abjG1 LEU 261 HD23 -0.11 0.01 -0.14 -0.04 0.89 0.61 2abjG1 PHE 262 H -0.20 0.71 0.37 -0.55 8.34 8.68 2abjG1 PHE 262 HA -0.29 0.34 1.07 -0.75 4.62 4.99 2abjG1 PHE 262 HB2 -1.44 0.02 0.02 -0.04 3.15 1.70 2abjG1 PHE 262 HB3 -0.76 -0.04 -0.11 -0.04 3.06 2.11 2abjG1 PHE 262 HD2 -0.12 0.04 -0.27 -0.04 7.28 6.89 2abjG1 PHE 262 HE2 0.00 -0.07 -0.19 -0.04 7.38 7.09 2abjG1 PHE 262 HZ 0.00 0.01 -0.02 -0.04 7.32 7.27 2abjG1 LEU 263 H -0.17 0.81 0.32 -0.55 8.37 8.78 2abjG1 LEU 263 HA -0.20 0.19 1.03 -0.75 4.35 4.62 2abjG1 LEU 263 HB2 -0.41 0.01 -0.06 -0.04 1.64 1.15 2abjG1 LEU 263 HB3 -0.67 -0.06 0.05 -0.04 1.64 0.92 2abjG1 LEU 263 HG -0.38 -0.02 -0.08 -0.04 1.64 1.11 2abjG1 LEU 263 HD13 -1.38 -0.02 -0.16 -0.04 0.93 -0.67 2abjG1 LEU 263 HD23 -0.19 0.03 -0.11 -0.04 0.89 0.57 2abjG1 TYR 264 H 0.10 0.77 0.31 -0.55 8.29 8.92 2abjG1 TYR 264 HA 0.07 0.32 1.10 -0.75 4.56 5.30 2abjG1 TYR 264 HB2 0.13 -0.04 0.02 -0.04 3.06 3.13 2abjG1 TYR 264 HB3 0.09 -0.17 0.27 -0.04 2.98 3.13 2abjG1 TYR 264 HD2 -0.05 0.07 -0.01 -0.04 7.15 7.12 2abjG1 TYR 264 HE2 -0.38 -0.00 -0.11 -0.04 6.85 6.31 2abjG1 TRP 265 H 0.37 0.67 0.39 -0.55 7.97 8.85 2abjG1 TRP 265 HA -0.19 0.12 0.91 -0.75 4.62 4.71 2abjG1 TRP 265 HB2 -0.05 0.12 -0.14 -0.04 3.23 3.12 2abjG1 TRP 265 HB3 -0.04 -0.06 -0.48 -0.04 3.23 2.61 2abjG1 TRP 265 HD1 0.01 0.22 0.02 -0.04 7.22 7.43 2abjG1 TRP 265 HE1 0.02 -0.05 -0.19 -0.04 10.20 9.94 2abjG1 TRP 265 HE3 -0.02 0.00 -0.19 -0.04 7.59 7.34 2abjG1 TRP 265 HZ2 0.01 -0.02 -0.09 -0.04 7.44 7.29 2abjG1 TRP 265 HZ3 -0.01 0.15 -0.15 -0.04 7.13 7.08 2abjG1 TRP 265 HH2 0.00 -0.07 -0.07 -0.04 7.19 7.02 2abjG1 ILE 266 H -0.08 0.82 0.29 -0.55 8.25 8.73 2abjG1 ILE 266 HA -0.27 0.13 0.76 -0.75 4.18 4.05 2abjG1 ILE 266 HB -0.18 0.01 0.20 -0.04 1.89 1.88 2abjG1 ILE 266 HG12 -0.12 -0.07 -0.10 -0.04 1.49 1.16 2abjG1 ILE 266 HG13 -0.12 0.03 -0.01 -0.04 1.21 1.06 2abjG1 ILE 266 HG23 -0.18 0.03 -0.30 -0.04 0.93 0.44 2abjG1 ILE 266 HD13 -0.08 0.02 -0.02 -0.04 0.88 0.76 2abjG1 ASN 267 H -0.50 0.71 0.14 -0.55 8.53 8.33 2abjG1 ASN 267 HA -1.94 0.15 0.41 -0.75 4.76 2.62 2abjG1 ASN 267 HB2 -0.30 -0.11 0.12 -0.04 2.88 2.56 2abjG1 ASN 267 HB3 -0.38 0.10 -0.01 -0.04 2.79 2.46 2abjG1 ASN 267 HD21 -0.01 0.01 -0.09 -0.04 7.03 6.90 2abjG1 ASN 267 HD22 0.04 0.05 -0.10 -0.04 7.74 7.69 2abjG1 GLU 268 H -0.30 0.13 0.12 -0.55 8.60 8.01 2abjG1 GLU 268 HA -0.20 0.19 0.29 -0.75 4.29 3.80 2abjG1 GLU 268 HB2 -0.06 -0.03 0.07 -0.04 2.09 2.03 2abjG1 GLU 268 HB3 -0.06 0.05 0.05 -0.04 1.99 1.99 2abjG1 GLU 268 HG2 0.01 0.01 0.02 -0.04 2.34 2.33 2abjG1 GLU 268 HG3 -0.10 0.07 0.00 -0.04 2.34 2.27 2abjG1 ASP 269 H -0.13 -0.00 -0.22 -0.55 8.40 7.50 2abjG1 ASP 269 HA -0.05 0.20 0.62 -0.75 4.63 4.65 2abjG1 ASP 269 HB2 -0.05 -0.06 -0.01 -0.04 2.71 2.56 2abjG1 ASP 269 HB3 -0.03 0.06 0.11 -0.04 2.70 2.81 2abjG1 GLY 270 H -0.16 0.37 -0.57 -0.55 8.43 7.52 2abjG1 GLY 270 HA2 -0.12 0.12 0.18 -0.51 4.01 3.67 2abjG1 GLY 270 HA3 -0.07 0.10 0.42 -0.51 4.01 3.94 2abjG1 GLU 271 H -0.12 -0.08 -0.30 -0.55 8.60 7.55 2abjG1 GLU 271 HA -0.03 0.21 0.77 -0.75 4.29 4.49 2abjG1 GLU 271 HB2 -0.03 -0.14 -0.04 -0.04 2.09 1.83 2abjG1 GLU 271 HB3 0.03 0.11 -0.05 -0.04 1.99 2.04 2abjG1 GLU 271 HG2 0.01 0.07 -0.07 -0.04 2.34 2.31 2abjG1 GLU 271 HG3 -0.02 0.07 -0.27 -0.04 2.34 2.08 2abjG1 GLU 272 H 0.02 0.17 0.20 -0.55 8.60 8.44 2abjG1 GLU 272 HA -0.07 0.20 0.77 -0.75 4.29 4.44 2abjG1 GLU 272 HB2 0.02 0.04 0.16 -0.04 2.09 2.26 2abjG1 GLU 272 HB3 0.15 -0.02 0.17 -0.04 1.99 2.25 2abjG1 GLU 272 HG2 0.06 -0.03 -0.12 -0.04 2.34 2.20 2abjG1 GLU 272 HG3 -0.20 0.04 -0.01 -0.04 2.34 2.13 2abjG1 GLU 273 H 0.10 0.68 0.43 -0.55 8.60 9.27 2abjG1 GLU 273 HA 0.32 0.25 0.95 -0.75 4.29 5.06 2abjG1 GLU 273 HB2 0.12 -0.03 -0.37 -0.04 2.09 1.76 2abjG1 GLU 273 HB3 0.31 -0.02 -0.03 -0.04 1.99 2.21 2abjG1 GLU 273 HG2 0.36 0.01 -0.54 -0.04 2.34 2.14 2abjG1 GLU 273 HG3 0.24 -0.01 -0.30 -0.04 2.34 2.23 2abjG1 LEU 274 H 0.43 0.79 0.31 -0.55 8.37 9.36 2abjG1 LEU 274 HA 0.27 0.23 1.01 -0.75 4.35 5.11 2abjG1 LEU 274 HB2 0.10 -0.03 0.06 -0.04 1.64 1.72 2abjG1 LEU 274 HB3 0.38 -0.01 0.16 -0.04 1.64 2.14 2abjG1 LEU 274 HG 0.32 0.02 -0.31 -0.04 1.64 1.62 2abjG1 LEU 274 HD13 0.10 0.02 -0.16 -0.04 0.93 0.85 2abjG1 LEU 274 HD23 0.13 -0.01 -0.14 -0.04 0.89 0.82 2abjG1 ALA 275 H 0.08 0.75 0.29 -0.55 8.40 8.97 2abjG1 ALA 275 HA 0.06 0.35 1.06 -0.75 4.34 5.05 2abjG1 ALA 275 HB3 -0.03 -0.02 -0.05 -0.04 1.41 1.27 2abjG1 THR 276 H -0.10 0.56 0.39 -0.55 8.28 8.58 2abjG1 THR 276 HA -0.36 0.24 0.78 -0.75 4.39 4.30 2abjG1 THR 276 HB -0.72 -0.08 -0.17 -0.04 4.32 3.30 2abjG1 THR 276 HG23 -0.18 -0.00 -0.12 -0.04 1.22 0.87 2abjG1 PRO 277 HA -0.20 0.20 0.52 -0.51 4.44 4.44 2abjG1 PRO 277 HB2 -0.13 -0.04 0.11 -0.04 2.28 2.18 2abjG1 PRO 277 HB3 -0.07 -0.05 0.16 -0.04 2.02 2.01 2abjG1 PRO 277 HG2 -0.11 0.18 0.29 -0.04 2.03 2.35 2abjG1 PRO 277 HG3 -0.12 0.04 0.23 -0.04 2.03 2.15 2abjG1 PRO 277 HD2 -0.28 0.07 0.35 -0.04 3.68 3.78 2abjG1 PRO 277 HD3 -0.26 0.12 0.24 -0.04 3.65 3.71 2abjG1 PRO 278 HA -0.14 0.13 0.43 -0.51 4.44 4.35 2abjG1 PRO 278 HB2 -0.19 -0.02 -0.17 -0.04 2.28 1.86 2abjG1 PRO 278 HB3 -0.21 0.09 -0.05 -0.04 2.02 1.81 2abjG1 PRO 278 HG2 -1.18 0.00 -0.08 -0.04 2.03 0.74 2abjG1 PRO 278 HG3 -0.65 0.06 -0.25 -0.04 2.03 1.15 2abjG1 PRO 278 HD2 -0.33 0.04 0.06 -0.04 3.68 3.42 2abjG1 PRO 278 HD3 -0.46 0.24 -0.17 -0.04 3.65 3.22 2abjG1 LEU 279 H -0.08 0.18 0.05 -0.55 8.37 7.98 2abjG1 LEU 279 HA -0.07 0.09 0.51 -0.75 4.35 4.13 2abjG1 LEU 279 HB2 -0.04 0.01 0.20 -0.04 1.64 1.77 2abjG1 LEU 279 HB3 -0.04 0.04 0.14 -0.04 1.64 1.74 2abjG1 LEU 279 HG -0.05 -0.02 0.02 -0.04 1.64 1.55 2abjG1 LEU 279 HD13 -0.03 0.01 0.01 -0.04 0.93 0.88 2abjG1 LEU 279 HD23 -0.06 0.04 -0.22 -0.04 0.89 0.61 2abjG1 ASP 280 H -0.05 0.44 -0.09 -0.55 8.40 8.16 2abjG1 ASP 280 HA -0.02 0.23 0.66 -0.75 4.63 4.75 2abjG1 ASP 280 HB2 0.02 0.02 0.11 -0.04 2.71 2.82 2abjG1 ASP 280 HB3 0.06 0.00 -0.09 -0.04 2.70 2.63 2abjG1 GLY 281 H -0.07 0.06 -0.25 -0.55 8.43 7.63 2abjG1 GLY 281 HA2 -0.06 0.10 0.19 -0.51 4.01 3.73 2abjG1 GLY 281 HA3 -0.08 0.20 0.79 -0.51 4.01 4.41 2abjG1 ILE 282 H -0.14 0.09 -0.15 -0.55 8.25 7.49 2abjG1 ILE 282 HA -0.13 0.16 0.63 -0.75 4.18 4.08 2abjG1 ILE 282 HB -0.26 0.05 -0.06 -0.04 1.89 1.59 2abjG1 ILE 282 HG12 -0.30 -0.07 -0.14 -0.04 1.49 0.94 2abjG1 ILE 282 HG13 -0.20 0.08 -0.29 -0.04 1.21 0.76 2abjG1 ILE 282 HG23 -0.43 -0.00 -0.48 -0.04 0.93 -0.02 2abjG1 ILE 282 HD13 -0.79 0.00 -0.11 -0.04 0.88 -0.05 2abjG1 ILE 283 H -0.09 -0.03 -0.23 -0.55 8.25 7.35 2abjG1 ILE 283 HA -0.07 0.20 0.81 -0.75 4.18 4.36 2abjG1 ILE 283 HB -0.08 -0.09 -0.08 -0.04 1.89 1.60 2abjG1 ILE 283 HG12 -0.09 0.12 -0.06 -0.04 1.49 1.42 2abjG1 ILE 283 HG13 -0.07 0.07 -0.15 -0.04 1.21 1.02 2abjG1 ILE 283 HG23 -0.07 0.02 -0.27 -0.04 0.93 0.56 2abjG1 ILE 283 HD13 -0.08 -0.02 -0.21 -0.04 0.88 0.53 2abjG1 LEU 284 H -0.04 0.14 0.02 -0.55 8.37 7.95 2abjG1 LEU 284 HA -0.03 0.17 0.59 -0.75 4.35 4.34 2abjG1 LEU 284 HB2 0.00 0.16 0.05 -0.04 1.64 1.80 2abjG1 LEU 284 HB3 0.02 -0.12 0.03 -0.04 1.64 1.53 2abjG1 LEU 284 HG 0.07 0.01 -0.14 -0.04 1.64 1.54 2abjG1 LEU 284 HD13 0.02 -0.03 -0.37 -0.04 0.93 0.51 2abjG1 LEU 284 HD23 -0.01 0.07 -0.40 -0.04 0.89 0.51 2abjG1 PRO 285 HA -0.02 0.05 0.51 -0.51 4.44 4.47 2abjG1 PRO 285 HB2 -0.02 -0.02 0.19 -0.04 2.28 2.40 2abjG1 PRO 285 HB3 -0.02 0.00 0.09 -0.04 2.02 2.05 2abjG1 PRO 285 HG2 -0.02 0.04 0.13 -0.04 2.03 2.14 2abjG1 PRO 285 HG3 -0.03 0.02 0.10 -0.04 2.03 2.08 2abjG1 PRO 285 HD2 -0.02 0.10 0.13 -0.04 3.68 3.85 2abjG1 PRO 285 HD3 -0.03 0.21 0.35 -0.04 3.65 4.15 2abjG1 GLY 286 H 0.01 0.34 0.17 -0.55 8.43 8.41 2abjG1 GLY 286 HA2 0.03 0.09 0.38 -0.51 4.01 4.00 2abjG1 GLY 286 HA3 0.05 -0.05 0.32 -0.51 4.01 3.83 2abjG1 VAL 287 H 0.03 0.18 0.19 -0.55 8.24 8.10 2abjG1 VAL 287 HA -0.05 0.18 0.76 -0.75 4.13 4.27 2abjG1 VAL 287 HB -0.10 0.02 0.13 -0.04 2.12 2.12 2abjG1 VAL 287 HG13 -0.00 0.03 0.06 -0.04 0.97 1.02 2abjG1 VAL 287 HG23 0.05 0.01 -0.10 -0.04 0.95 0.87 2abjG1 THR 288 H 0.07 0.08 -0.04 -0.55 8.28 7.84 2abjG1 THR 288 HA 0.05 0.14 0.40 -0.75 4.39 4.23 2abjG1 THR 288 HB 0.12 -0.04 -0.16 -0.04 4.32 4.19 2abjG1 THR 288 HG23 0.06 0.08 -0.02 -0.04 1.22 1.29 2abjG1 ARG 289 H 0.12 0.01 -0.33 -0.55 8.46 7.70 2abjG1 ARG 289 HA 0.45 0.08 0.35 -0.75 4.34 4.46 2abjG1 ARG 289 HB2 0.16 -0.04 0.06 -0.04 1.90 2.04 2abjG1 ARG 289 HB3 0.08 0.16 0.04 -0.04 1.80 2.05 2abjG1 ARG 289 HG2 0.11 0.01 -0.30 -0.04 1.67 1.45 2abjG1 ARG 289 HG3 -0.02 0.03 -0.06 -0.04 1.67 1.58 2abjG1 ARG 289 HD2 -0.05 -0.01 0.05 -0.04 3.22 3.16 2abjG1 ARG 289 HD3 -0.01 -0.02 -0.00 -0.04 3.22 3.15 2abjG1 ARG 290 H 0.03 0.46 -0.28 -0.55 8.46 8.11 2abjG1 ARG 290 HA 0.03 0.01 0.39 -0.75 4.34 4.02 2abjG1 ARG 290 HB2 -0.03 0.05 0.09 -0.04 1.90 1.96 2abjG1 ARG 290 HB3 -0.09 0.08 0.20 -0.04 1.80 1.95 2abjG1 ARG 290 HG2 -0.13 -0.03 -0.02 -0.04 1.67 1.45 2abjG1 ARG 290 HG3 -0.12 -0.01 -0.28 -0.04 1.67 1.22 2abjG1 ARG 290 HD2 -0.03 0.02 0.00 -0.04 3.22 3.17 2abjG1 ARG 290 HD3 -0.03 -0.01 -0.02 -0.04 3.22 3.12 2abjG1 CYS 291 H -0.13 0.63 -0.16 -0.55 8.50 8.29 2abjG1 CYS 291 HA -0.32 -0.01 0.38 -0.75 4.58 3.88 2abjG1 CYS 291 HB2 -0.10 0.09 0.13 -0.04 2.97 3.05 2abjG1 CYS 291 HB3 -0.22 -0.03 -0.03 -0.04 2.97 2.66 2abjG1 ILE 292 H -0.02 0.63 -0.14 -0.55 8.25 8.17 2abjG1 ILE 292 HA -0.11 0.00 0.41 -0.75 4.18 3.73 2abjG1 ILE 292 HB -0.22 0.08 0.09 -0.04 1.89 1.80 2abjG1 ILE 292 HG12 -0.10 -0.05 -0.06 -0.04 1.49 1.24 2abjG1 ILE 292 HG13 -0.05 0.10 -0.00 -0.04 1.21 1.22 2abjG1 ILE 292 HG23 -0.51 -0.01 -0.20 -0.04 0.93 0.16 2abjG1 ILE 292 HD13 -0.13 -0.02 -0.20 -0.04 0.88 0.49 2abjG1 LEU 293 H 0.07 0.62 -0.11 -0.55 8.37 8.40 2abjG1 LEU 293 HA -0.03 -0.01 0.40 -0.75 4.35 3.95 2abjG1 LEU 293 HB2 0.11 0.18 0.14 -0.04 1.64 2.03 2abjG1 LEU 293 HB3 0.14 -0.01 -0.06 -0.04 1.64 1.66 2abjG1 LEU 293 HG 0.11 -0.03 -0.07 -0.04 1.64 1.61 2abjG1 LEU 293 HD13 0.23 -0.01 -0.13 -0.04 0.93 0.98 2abjG1 LEU 293 HD23 0.10 0.01 -0.12 -0.04 0.89 0.83 2abjG1 ASP 294 H 0.06 0.63 -0.13 -0.55 8.40 8.41 2abjG1 ASP 294 HA 0.14 -0.01 0.40 -0.75 4.63 4.41 2abjG1 ASP 294 HB2 0.28 0.13 0.18 -0.04 2.71 3.26 2abjG1 ASP 294 HB3 0.30 -0.05 -0.03 -0.04 2.70 2.89 2abjG1 LEU 295 H -0.05 0.64 -0.10 -0.55 8.37 8.32 2abjG1 LEU 295 HA -0.49 0.00 0.45 -0.75 4.35 3.56 2abjG1 LEU 295 HB2 -0.34 0.16 0.22 -0.04 1.64 1.64 2abjG1 LEU 295 HB3 -1.52 -0.03 -0.05 -0.04 1.64 0.00 2abjG1 LEU 295 HG -0.16 -0.02 -0.02 -0.04 1.64 1.39 2abjG1 LEU 295 HD13 0.03 -0.00 -0.02 -0.04 0.93 0.89 2abjG1 LEU 295 HD23 0.17 -0.00 -0.10 -0.04 0.89 0.92 2abjG1 ALA 296 H -0.47 0.74 -0.02 -0.55 8.40 8.10 2abjG1 ALA 296 HA -0.42 -0.03 0.39 -0.75 4.34 3.52 2abjG1 ALA 296 HB3 -0.04 -0.00 0.04 -0.04 1.41 1.37 2abjG1 HIS 297 H -0.18 0.63 -0.17 -0.55 8.41 8.14 2abjG1 HIS 297 HA -0.06 0.01 0.58 -0.75 4.63 4.40 2abjG1 HIS 297 HB2 -0.06 0.14 0.18 -0.04 3.26 3.48 2abjG1 HIS 297 HB3 -0.04 -0.04 -0.02 -0.04 3.20 3.06 2abjG1 HIS 297 HD2 0.00 -0.01 0.08 -0.04 6.97 7.00 2abjG1 HIS 297 HE1 0.02 -0.07 -0.06 -0.04 7.75 7.60 2abjG1 GLN 298 H -0.11 0.53 -0.07 -0.55 8.47 8.27 2abjG1 GLN 298 HA 0.00 0.00 0.43 -0.75 4.36 4.04 2abjG1 GLN 298 HB2 -0.20 0.12 0.24 -0.04 2.15 2.27 2abjG1 GLN 298 HB3 -0.04 -0.04 -0.00 -0.04 2.02 1.90 2abjG1 GLN 298 HG2 -0.06 -0.07 0.01 -0.04 2.40 2.25 2abjG1 GLN 298 HG3 -0.02 -0.03 0.05 -0.04 2.39 2.34 2abjG1 GLN 298 HE21 0.05 -0.09 -0.04 -0.04 6.97 6.86 2abjG1 GLN 298 HE22 -0.07 -0.04 -0.04 -0.04 7.69 7.49 2abjG1 TRP 299 H -0.18 0.53 -0.11 -0.55 7.97 7.66 2abjG1 TRP 299 HA -0.05 0.02 0.41 -0.75 4.62 4.24 2abjG1 TRP 299 HB2 -0.24 0.03 0.11 -0.04 3.23 3.09 2abjG1 TRP 299 HB3 -0.12 -0.07 -0.01 -0.04 3.23 2.99 2abjG1 TRP 299 HD1 -0.03 0.00 -0.09 -0.04 7.22 7.07 2abjG1 TRP 299 HE1 -0.01 -0.03 -0.05 -0.04 10.20 10.07 2abjG1 TRP 299 HE3 0.01 -0.02 -0.07 -0.04 7.59 7.47 2abjG1 TRP 299 HZ2 0.03 0.00 -0.10 -0.04 7.44 7.34 2abjG1 TRP 299 HZ3 0.13 -0.04 -0.09 -0.04 7.13 7.08 2abjG1 TRP 299 HH2 0.02 -0.04 -0.17 -0.04 7.19 6.96 2abjG1 GLY 300 H -0.01 0.36 -0.21 -0.55 8.43 8.02 2abjG1 GLY 300 HA2 -0.02 0.04 0.31 -0.51 4.01 3.82 2abjG1 GLY 300 HA3 0.02 0.06 0.28 -0.51 4.01 3.86 2abjG1 GLU 301 H -0.22 0.03 -0.15 -0.55 8.60 7.71 2abjG1 GLU 301 HA 0.04 0.20 0.76 -0.75 4.29 4.53 2abjG1 GLU 301 HB2 -0.04 -0.06 -0.05 -0.04 2.09 1.91 2abjG1 GLU 301 HB3 0.15 -0.04 0.01 -0.04 1.99 2.07 2abjG1 GLU 301 HG2 0.02 0.01 -0.07 -0.04 2.34 2.26 2abjG1 GLU 301 HG3 0.03 0.23 -0.32 -0.04 2.34 2.23 2abjG1 PHE 302 H -0.45 0.17 0.07 -0.55 8.34 7.58 2abjG1 PHE 302 HA 0.12 0.14 0.57 -0.75 4.62 4.69 2abjG1 PHE 302 HB2 0.22 0.09 -0.16 -0.04 3.15 3.26 2abjG1 PHE 302 HB3 0.21 0.05 -0.11 -0.04 3.06 3.18 2abjG1 PHE 302 HD2 0.19 0.14 -0.30 -0.04 7.28 7.27 2abjG1 PHE 302 HE2 0.12 -0.01 -0.08 -0.04 7.38 7.37 2abjG1 PHE 302 HZ 0.30 -0.02 -0.06 -0.04 7.32 7.50 2abjG1 LYS 303 H 0.28 0.45 0.23 -0.55 8.42 8.82 2abjG1 LYS 303 HA 0.14 0.07 0.58 -0.75 4.32 4.35 2abjG1 LYS 303 HB2 0.13 0.02 0.10 -0.04 1.87 2.08 2abjG1 LYS 303 HB3 0.18 -0.04 0.04 -0.04 1.79 1.93 2abjG1 LYS 303 HG2 0.13 0.03 -0.19 -0.04 1.46 1.40 2abjG1 LYS 303 HG3 0.10 0.02 0.02 -0.04 1.46 1.56 2abjG1 LYS 303 HD2 0.07 -0.01 -0.07 -0.04 1.69 1.65 2abjG1 LYS 303 HD3 0.10 -0.05 -0.14 -0.04 1.68 1.55 2abjG1 LYS 303 HE2 0.08 0.04 -0.09 -0.04 2.99 2.98 2abjG1 LYS 303 HE3 0.07 0.02 -0.04 -0.04 2.99 3.00 2abjG1 VAL 304 H 0.12 0.21 0.18 -0.55 8.24 8.20 2abjG1 VAL 304 HA 0.18 0.24 0.96 -0.75 4.13 4.75 2abjG1 VAL 304 HB -0.22 -0.02 0.14 -0.04 2.12 1.98 2abjG1 VAL 304 HG13 -0.32 -0.01 -0.10 -0.04 0.97 0.50 2abjG1 VAL 304 HG23 -0.12 0.03 -0.28 -0.04 0.95 0.54 2abjG1 SER 305 H 0.13 0.83 0.24 -0.55 8.46 9.12 2abjG1 SER 305 HA 0.08 0.17 1.01 -0.75 4.49 5.00 2abjG1 SER 305 HB2 0.14 -0.04 -0.02 -0.04 3.95 3.99 2abjG1 SER 305 HB3 0.08 0.03 -0.18 -0.04 3.93 3.83 2abjG1 GLU 306 H 0.03 0.15 0.08 -0.55 8.60 8.33 2abjG1 GLU 306 HA -0.09 0.42 0.87 -0.75 4.29 4.74 2abjG1 GLU 306 HB2 -0.04 -0.04 0.17 -0.04 2.09 2.14 2abjG1 GLU 306 HB3 -0.10 -0.06 -0.01 -0.04 1.99 1.78 2abjG1 GLU 306 HG2 -0.04 0.09 -0.04 -0.04 2.34 2.31 2abjG1 GLU 306 HG3 0.04 -0.03 -0.01 -0.04 2.34 2.29 2abjG1 ARG 307 H -0.15 0.68 0.18 -0.55 8.46 8.62 2abjG1 ARG 307 HA -0.27 0.04 0.60 -0.75 4.34 3.96 2abjG1 ARG 307 HB2 0.02 -0.02 0.01 -0.04 1.90 1.87 2abjG1 ARG 307 HB3 -0.00 0.06 -0.28 -0.04 1.80 1.54 2abjG1 ARG 307 HG2 0.04 0.10 -0.29 -0.04 1.67 1.48 2abjG1 ARG 307 HG3 -0.01 0.00 -0.33 -0.04 1.67 1.29 2abjG1 ARG 307 HD2 0.16 -0.03 -0.13 -0.04 3.22 3.17 2abjG1 ARG 307 HD3 0.28 -0.03 -0.15 -0.04 3.22 3.28 2abjG1 TYR 308 H -0.16 0.10 0.12 -0.55 8.29 7.80 2abjG1 TYR 308 HA -0.04 0.10 0.62 -0.75 4.56 4.49 2abjG1 TYR 308 HB2 0.01 -0.01 0.07 -0.04 3.06 3.09 2abjG1 TYR 308 HB3 -0.00 -0.01 0.00 -0.04 2.98 2.93 2abjG1 TYR 308 HD2 -0.01 0.03 0.03 -0.04 7.15 7.15 2abjG1 TYR 308 HE2 -0.04 0.01 -0.03 -0.04 6.85 6.76 2abjG1 LEU 309 H 0.06 0.28 0.19 -0.55 8.37 8.36 2abjG1 LEU 309 HA -0.03 0.09 0.75 -0.75 4.35 4.41 2abjG1 LEU 309 HB2 -0.13 0.10 0.07 -0.04 1.64 1.64 2abjG1 LEU 309 HB3 -0.18 -0.02 -0.05 -0.04 1.64 1.35 2abjG1 LEU 309 HG -0.51 -0.02 -0.12 -0.04 1.64 0.95 2abjG1 LEU 309 HD13 -0.27 0.01 -0.21 -0.04 0.93 0.42 2abjG1 LEU 309 HD23 -0.30 0.02 -0.23 -0.04 0.89 0.33 2abjG1 THR 310 H 0.01 0.11 0.12 -0.55 8.28 7.97 2abjG1 THR 310 HA -0.00 0.27 1.03 -0.75 4.39 4.94 2abjG1 THR 310 HB 0.03 0.36 0.11 -0.04 4.32 4.78 2abjG1 THR 310 HG23 0.03 -0.01 -0.20 -0.04 1.22 1.00 2abjG1 MET 311 H -0.02 0.60 0.26 -0.55 8.47 8.76 2abjG1 MET 311 HA -0.16 0.08 0.47 -0.75 4.52 4.16 2abjG1 MET 311 HB2 -0.10 0.04 0.16 -0.04 2.15 2.21 2abjG1 MET 311 HB3 -0.32 0.01 0.00 -0.04 2.03 1.68 2abjG1 MET 311 HG2 -0.28 0.18 0.06 -0.04 2.63 2.55 2abjG1 MET 311 HG3 -1.14 0.00 -0.00 -0.04 2.56 1.38 2abjG1 MET 311 HE3 -0.56 0.00 -0.06 -0.04 2.10 1.44 2abjG1 ASP 312 H 0.04 0.19 -0.08 -0.55 8.40 8.00 2abjG1 ASP 312 HA 0.05 0.11 0.48 -0.75 4.63 4.52 2abjG1 ASP 312 HB2 0.05 -0.01 0.07 -0.04 2.71 2.78 2abjG1 ASP 312 HB3 0.05 0.05 -0.03 -0.04 2.70 2.74 2abjG1 ASP 313 H 0.05 0.03 -0.24 -0.55 8.40 7.69 2abjG1 ASP 313 HA 0.16 0.07 0.40 -0.75 4.63 4.51 2abjG1 ASP 313 HB2 0.02 0.14 0.14 -0.04 2.71 2.97 2abjG1 ASP 313 HB3 0.25 0.07 -0.05 -0.04 2.70 2.93 2abjG1 LEU 314 H -0.01 0.39 -0.31 -0.55 8.37 7.89 2abjG1 LEU 314 HA 0.02 0.04 0.31 -0.75 4.35 3.97 2abjG1 LEU 314 HB2 -0.10 0.10 0.10 -0.04 1.64 1.69 2abjG1 LEU 314 HB3 -0.06 0.08 0.03 -0.04 1.64 1.65 2abjG1 LEU 314 HG -0.18 -0.01 -0.10 -0.04 1.64 1.31 2abjG1 LEU 314 HD13 -0.11 -0.00 -0.13 -0.04 0.93 0.65 2abjG1 LEU 314 HD23 -0.06 -0.00 -0.10 -0.04 0.89 0.68 2abjG1 THR 315 H 0.01 0.72 0.03 -0.55 8.28 8.50 2abjG1 THR 315 HA 0.04 0.03 0.44 -0.75 4.39 4.14 2abjG1 THR 315 HB 0.04 0.09 0.23 -0.04 4.32 4.64 2abjG1 THR 315 HG23 0.05 -0.00 -0.10 -0.04 1.22 1.12 2abjG1 THR 316 H 0.08 0.64 -0.15 -0.55 8.28 8.30 2abjG1 THR 316 HA 0.05 0.07 0.51 -0.75 4.39 4.26 2abjG1 THR 316 HB 0.04 -0.02 0.09 -0.04 4.32 4.39 2abjG1 THR 316 HG23 0.05 0.12 0.03 -0.04 1.22 1.38 2abjG1 ALA 317 H 0.15 0.38 -0.28 -0.55 8.40 8.11 2abjG1 ALA 317 HA 0.07 0.09 0.56 -0.75 4.34 4.30 2abjG1 ALA 317 HB3 0.38 0.02 0.06 -0.04 1.41 1.82 2abjG1 LEU 318 H 0.09 0.59 -0.10 -0.55 8.37 8.40 2abjG1 LEU 318 HA 0.07 -0.04 0.51 -0.75 4.35 4.13 2abjG1 LEU 318 HB2 0.05 0.09 0.16 -0.04 1.64 1.90 2abjG1 LEU 318 HB3 0.05 0.01 0.01 -0.04 1.64 1.67 2abjG1 LEU 318 HG 0.05 -0.01 0.00 -0.04 1.64 1.65 2abjG1 LEU 318 HD13 0.01 -0.03 -0.15 -0.04 0.93 0.73 2abjG1 LEU 318 HD23 0.03 0.01 0.05 -0.04 0.89 0.94 2abjG1 GLU 319 H 0.05 0.43 -0.09 -0.55 8.60 8.44 2abjG1 GLU 319 HA 0.03 0.03 0.52 -0.75 4.29 4.12 2abjG1 GLU 319 HB2 0.03 0.09 0.17 -0.04 2.09 2.34 2abjG1 GLU 319 HB3 0.02 -0.03 0.02 -0.04 1.99 1.96 2abjG1 GLU 319 HG2 0.03 -0.04 0.06 -0.04 2.34 2.35 2abjG1 GLU 319 HG3 0.04 0.07 0.11 -0.04 2.34 2.52 2abjG1 GLY 320 H 0.03 0.33 -0.34 -0.55 8.43 7.90 2abjG1 GLY 320 HA2 0.01 0.07 0.52 -0.51 4.01 4.10 2abjG1 GLY 320 HA3 0.00 -0.01 0.33 -0.51 4.01 3.83 2abjG1 ASN 321 H 0.03 0.35 -0.71 -0.55 8.53 7.65 2abjG1 ASN 321 HA 0.03 0.04 0.34 -0.75 4.76 4.41 2abjG1 ASN 321 HB2 0.00 0.08 -0.05 -0.04 2.88 2.88 2abjG1 ASN 321 HB3 0.01 -0.04 0.21 -0.04 2.79 2.93 2abjG1 ASN 321 HD21 0.01 -0.04 -0.00 -0.04 7.03 6.96 2abjG1 ASN 321 HD22 0.01 -0.01 -0.15 -0.04 7.74 7.55 2abjG1 ARG 322 H 0.04 0.69 -0.06 -0.55 8.46 8.58 2abjG1 ARG 322 HA -0.03 0.15 0.58 -0.75 4.34 4.29 2abjG1 ARG 322 HB2 0.01 0.00 0.11 -0.04 1.90 1.99 2abjG1 ARG 322 HB3 -0.11 0.05 0.16 -0.04 1.80 1.86 2abjG1 ARG 322 HG2 -0.11 -0.08 0.00 -0.04 1.67 1.44 2abjG1 ARG 322 HG3 -0.05 0.25 -0.15 -0.04 1.67 1.69 2abjG1 ARG 322 HD2 -0.11 -0.04 -0.03 -0.04 3.22 3.00 2abjG1 ARG 322 HD3 -0.06 -0.04 0.01 -0.04 3.22 3.10 2abjG1 VAL 323 H 0.08 0.12 -0.16 -0.55 8.24 7.72 2abjG1 VAL 323 HA 0.20 0.03 0.63 -0.75 4.13 4.23 2abjG1 VAL 323 HB 0.07 0.04 -0.01 -0.04 2.12 2.17 2abjG1 VAL 323 HG13 0.04 -0.00 -0.29 -0.04 0.97 0.68 2abjG1 VAL 323 HG23 0.17 -0.02 -0.18 -0.04 0.95 0.88 2abjG1 ARG 324 H 0.04 0.56 0.44 -0.55 8.46 8.95 2abjG1 ARG 324 HA 0.01 0.21 0.81 -0.75 4.34 4.61 2abjG1 ARG 324 HB2 -0.19 -0.04 0.08 -0.04 1.90 1.71 2abjG1 ARG 324 HB3 -0.02 -0.05 0.02 -0.04 1.80 1.71 2abjG1 ARG 324 HG2 -0.15 0.05 -0.22 -0.04 1.67 1.31 2abjG1 ARG 324 HG3 -0.59 -0.07 -0.14 -0.04 1.67 0.83 2abjG1 ARG 324 HD2 -0.06 0.08 -0.04 -0.04 3.22 3.16 2abjG1 ARG 324 HD3 -0.13 0.01 -0.07 -0.04 3.22 2.99 2abjG1 GLU 325 H 0.14 0.54 0.36 -0.55 8.60 9.10 2abjG1 GLU 325 HA 0.10 0.16 0.88 -0.75 4.29 4.67 2abjG1 GLU 325 HB2 0.39 -0.07 0.01 -0.04 2.09 2.38 2abjG1 GLU 325 HB3 0.27 0.01 -0.03 -0.04 1.99 2.20 2abjG1 GLU 325 HG2 0.12 0.23 -0.04 -0.04 2.34 2.60 2abjG1 GLU 325 HG3 0.22 0.00 -0.43 -0.04 2.34 2.09 2abjG1 MET 326 H 0.07 0.27 0.23 -0.55 8.47 8.50 2abjG1 MET 326 HA -0.08 0.29 0.79 -0.75 4.52 4.76 2abjG1 MET 326 HB2 -0.06 -0.00 -0.02 -0.04 2.15 2.02 2abjG1 MET 326 HB3 -0.04 0.00 0.10 -0.04 2.03 2.06 2abjG1 MET 326 HG2 -0.08 -0.01 -0.13 -0.04 2.63 2.37 2abjG1 MET 326 HG3 -0.15 0.14 0.08 -0.04 2.56 2.59 2abjG1 MET 326 HE3 -0.12 -0.00 -0.12 -0.04 2.10 1.81 2abjG1 PHE 327 H -0.36 0.59 0.28 -0.55 8.34 8.29 2abjG1 PHE 327 HA -0.04 0.23 0.69 -0.75 4.62 4.74 2abjG1 PHE 327 HB2 -0.06 0.02 -0.14 -0.04 3.15 2.92 2abjG1 PHE 327 HB3 -0.11 -0.01 -0.21 -0.04 3.06 2.68 2abjG1 PHE 327 HD2 -0.01 0.04 -0.40 -0.04 7.28 6.86 2abjG1 PHE 327 HE2 -0.26 -0.01 -0.22 -0.04 7.38 6.85 2abjG1 PHE 327 HZ -0.23 0.02 -0.21 -0.04 7.32 6.86 2abjG1 SER 328 H 0.16 0.57 0.26 -0.55 8.46 8.90 2abjG1 SER 328 HA 0.12 0.42 1.04 -0.75 4.49 5.32 2abjG1 SER 328 HB2 0.10 -0.04 0.00 -0.04 3.95 3.98 2abjG1 SER 328 HB3 0.07 -0.03 0.01 -0.04 3.93 3.94 2abjG1 SER 329 H 0.19 0.41 0.26 -0.55 8.46 8.78 2abjG1 SER 329 HA 0.17 0.37 0.81 -0.75 4.49 5.09 2abjG1 SER 329 HB2 0.17 0.05 -0.04 -0.04 3.95 4.09 2abjG1 SER 329 HB3 0.30 0.05 -0.18 -0.04 3.93 4.05 2abjG1 GLY 330 H 0.11 0.52 0.11 -0.55 8.43 8.63 2abjG1 GLY 330 HA2 0.11 -0.01 0.45 -0.51 4.01 4.05 2abjG1 GLY 330 HA3 0.09 0.14 0.41 -0.51 4.01 4.14 2abjG1 THR 331 H 0.13 0.19 0.17 -0.55 8.28 8.22 2abjG1 THR 331 HA 0.13 0.09 0.43 -0.75 4.39 4.30 2abjG1 THR 331 HB 0.24 0.01 0.09 -0.04 4.32 4.62 2abjG1 THR 331 HG23 0.26 0.03 -0.21 -0.04 1.22 1.25 2abjG1 ALA 332 H 0.07 0.01 -0.16 -0.55 8.40 7.77 2abjG1 ALA 332 HA 0.09 0.17 0.34 -0.75 4.34 4.19 2abjG1 ALA 332 HB3 -0.31 0.01 -0.01 -0.04 1.41 1.06 2abjG1 CYS 333 H 0.05 -0.05 -0.34 -0.55 8.50 7.61 2abjG1 CYS 333 HA 0.07 0.32 0.82 -0.75 4.58 5.04 2abjG1 CYS 333 HB2 0.08 0.13 -0.09 -0.04 2.97 3.06 2abjG1 CYS 333 HB3 0.02 -0.03 -0.19 -0.04 2.97 2.73 2abjG1 VAL 334 H 0.09 0.29 -0.16 -0.55 8.24 7.91 2abjG1 VAL 334 HA 0.06 -0.01 0.37 -0.75 4.13 3.80 2abjG1 VAL 334 HB 0.09 0.16 0.44 -0.04 2.12 2.76 2abjG1 VAL 334 HG13 0.02 -0.03 -0.10 -0.04 0.97 0.82 2abjG1 VAL 334 HG23 0.06 0.01 -0.22 -0.04 0.95 0.76 2abjG1 VAL 335 H 0.13 0.75 -0.11 -0.55 8.24 8.46 2abjG1 VAL 335 HA 0.12 0.28 0.84 -0.75 4.13 4.61 2abjG1 VAL 335 HB 0.05 -0.01 -0.07 -0.04 2.12 2.05 2abjG1 VAL 335 HG13 -0.29 -0.01 -0.18 -0.04 0.97 0.46 2abjG1 VAL 335 HG23 -0.06 0.00 -0.15 -0.04 0.95 0.70 2abjG1 CYS 336 H 0.12 0.51 0.15 -0.55 8.50 8.73 2abjG1 CYS 336 HA -0.02 0.28 0.85 -0.75 4.58 4.94 2abjG1 CYS 336 HB2 0.06 0.02 -0.24 -0.04 2.97 2.77 2abjG1 CYS 336 HB3 0.07 -0.15 0.02 -0.04 2.97 2.87 2abjG1 PRO 337 HA -0.03 0.11 0.58 -0.51 4.44 4.60 2abjG1 PRO 337 HB2 -0.13 -0.01 -0.07 -0.04 2.28 2.02 2abjG1 PRO 337 HB3 -0.19 0.01 0.02 -0.04 2.02 1.82 2abjG1 PRO 337 HG2 -0.73 0.11 -0.06 -0.04 2.03 1.32 2abjG1 PRO 337 HG3 -1.10 -0.01 -0.04 -0.04 2.03 0.83 2abjG1 PRO 337 HD2 -0.19 0.15 0.03 -0.04 3.68 3.63 2abjG1 PRO 337 HD3 -0.67 0.23 -0.04 -0.04 3.65 3.12 2abjG1 VAL 338 H 0.01 0.67 0.42 -0.55 8.24 8.79 2abjG1 VAL 338 HA -0.01 0.15 1.02 -0.75 4.13 4.54 2abjG1 VAL 338 HB -0.02 -0.03 0.01 -0.04 2.12 2.04 2abjG1 VAL 338 HG13 -0.04 0.00 -0.18 -0.04 0.97 0.71 2abjG1 VAL 338 HG23 0.00 0.01 -0.18 -0.04 0.95 0.74 2abjG1 SER 339 H -0.02 0.54 0.28 -0.55 8.46 8.72 2abjG1 SER 339 HA -0.15 0.22 1.03 -0.75 4.49 4.83 2abjG1 SER 339 HB2 0.01 0.00 0.07 -0.04 3.95 3.99 2abjG1 SER 339 HB3 0.00 -0.03 -0.05 -0.04 3.93 3.81 2abjG1 ASP 340 H -0.03 0.26 0.30 -0.55 8.40 8.39 2abjG1 ASP 340 HA -0.04 0.30 0.93 -0.75 4.63 5.07 2abjG1 ASP 340 HB2 0.05 -0.07 0.00 -0.04 2.71 2.65 2abjG1 ASP 340 HB3 0.06 0.02 -0.08 -0.04 2.70 2.66 2abjG1 ILE 341 H 0.00 0.76 0.30 -0.55 8.25 8.77 2abjG1 ILE 341 HA -0.01 0.20 0.93 -0.75 4.18 4.55 2abjG1 ILE 341 HB -0.05 -0.01 0.08 -0.04 1.89 1.87 2abjG1 ILE 341 HG12 -0.06 0.00 -0.07 -0.04 1.49 1.32 2abjG1 ILE 341 HG13 -0.05 -0.05 -0.49 -0.04 1.21 0.58 2abjG1 ILE 341 HG23 -0.11 -0.02 -0.22 -0.04 0.93 0.55 2abjG1 ILE 341 HD13 -0.10 -0.01 -0.15 -0.04 0.88 0.58 2abjG1 LEU 342 H 0.02 0.77 0.36 -0.55 8.37 8.97 2abjG1 LEU 342 HA 0.01 0.35 1.13 -0.75 4.35 5.08 2abjG1 LEU 342 HB2 -0.00 -0.11 0.22 -0.04 1.64 1.71 2abjG1 LEU 342 HB3 0.08 0.02 0.03 -0.04 1.64 1.73 2abjG1 LEU 342 HG 0.31 -0.00 -0.08 -0.04 1.64 1.83 2abjG1 LEU 342 HD13 0.31 0.03 -0.04 -0.04 0.93 1.18 2abjG1 LEU 342 HD23 0.10 -0.04 -0.21 -0.04 0.89 0.70 2abjG1 TYR 343 H -0.03 0.69 0.27 -0.55 8.29 8.68 2abjG1 TYR 343 HA -0.37 0.23 0.94 -0.75 4.56 4.61 2abjG1 TYR 343 HB2 -0.18 -0.00 -0.28 -0.04 3.06 2.55 2abjG1 TYR 343 HB3 -0.13 0.02 0.01 -0.04 2.98 2.84 2abjG1 TYR 343 HD2 -0.19 0.13 0.02 -0.04 7.15 7.06 2abjG1 TYR 343 HE2 -0.22 -0.02 -0.04 -0.04 6.85 6.53 2abjG1 LYS 344 H -0.55 0.24 0.22 -0.55 8.42 7.77 2abjG1 LYS 344 HA -0.35 0.04 0.38 -0.75 4.32 3.63 2abjG1 LYS 344 HB2 -0.41 0.10 -0.01 -0.04 1.87 1.51 2abjG1 LYS 344 HB3 -0.30 0.03 0.22 -0.04 1.79 1.70 2abjG1 LYS 344 HG2 -0.68 0.01 0.09 -0.04 1.46 0.84 2abjG1 LYS 344 HG3 -1.83 -0.04 -0.08 -0.04 1.46 -0.53 2abjG1 LYS 344 HD2 -0.27 0.02 0.03 -0.04 1.69 1.42 2abjG1 LYS 344 HD3 -0.40 -0.00 0.00 -0.04 1.68 1.24 2abjG1 LYS 344 HE2 -0.29 -0.02 -0.06 -0.04 2.99 2.58 2abjG1 LYS 344 HE3 -0.21 0.03 -0.01 -0.04 2.99 2.76 2abjG1 GLY 345 H -0.17 0.07 -0.28 -0.55 8.43 7.50 2abjG1 GLY 345 HA2 -0.01 0.00 0.26 -0.51 4.01 3.75 2abjG1 GLY 345 HA3 -0.04 0.11 0.47 -0.51 4.01 4.04 2abjG1 GLU 346 H -0.07 0.47 -0.39 -0.55 8.60 8.06 2abjG1 GLU 346 HA 0.01 0.13 0.80 -0.75 4.29 4.48 2abjG1 GLU 346 HB2 -0.01 0.01 0.01 -0.04 2.09 2.05 2abjG1 GLU 346 HB3 -0.01 0.13 0.10 -0.04 1.99 2.17 2abjG1 GLU 346 HG2 0.03 -0.03 -0.42 -0.04 2.34 1.88 2abjG1 GLU 346 HG3 0.02 -0.01 0.01 -0.04 2.34 2.32 2abjG1 THR 347 H 0.03 0.19 0.14 -0.55 8.28 8.09 2abjG1 THR 347 HA 0.05 0.17 0.94 -0.75 4.39 4.79 2abjG1 THR 347 HB 0.05 -0.01 0.17 -0.04 4.32 4.49 2abjG1 THR 347 HG23 0.08 -0.01 -0.19 -0.04 1.22 1.06 2abjG1 ILE 348 H 0.04 0.87 0.26 -0.55 8.25 8.87 2abjG1 ILE 348 HA 0.06 0.10 0.69 -0.75 4.18 4.27 2abjG1 ILE 348 HB 0.01 -0.01 0.20 -0.04 1.89 2.05 2abjG1 ILE 348 HG12 0.05 0.01 -0.07 -0.04 1.49 1.44 2abjG1 ILE 348 HG13 0.05 -0.04 -0.19 -0.04 1.21 0.99 2abjG1 ILE 348 HG23 0.01 0.01 -0.16 -0.04 0.93 0.75 2abjG1 ILE 348 HD13 0.08 -0.01 -0.05 -0.04 0.88 0.85 2abjG1 HIS 349 H 0.14 0.17 0.20 -0.55 8.41 8.36 2abjG1 HIS 349 HA 0.02 0.14 0.74 -0.75 4.63 4.77 2abjG1 HIS 349 HB2 0.02 -0.01 0.07 -0.04 3.26 3.31 2abjG1 HIS 349 HB3 0.02 -0.02 0.09 -0.04 3.20 3.25 2abjG1 HIS 349 HD2 0.02 -0.04 -0.28 -0.04 6.97 6.63 2abjG1 HIS 349 HE1 0.02 -0.06 0.00 -0.04 7.75 7.66 2abjG1 ILE 350 H -0.53 1.01 0.34 -0.55 8.25 8.52 2abjG1 ILE 350 HA -0.10 0.19 0.79 -0.75 4.18 4.30 2abjG1 ILE 350 HB -0.15 0.09 -0.02 -0.04 1.89 1.76 2abjG1 ILE 350 HG12 -0.11 0.01 -0.46 -0.04 1.49 0.89 2abjG1 ILE 350 HG13 -0.08 -0.05 -0.33 -0.04 1.21 0.71 2abjG1 ILE 350 HG23 -0.05 -0.03 -0.14 -0.04 0.93 0.67 2abjG1 ILE 350 HD13 -0.06 0.03 -0.38 -0.04 0.88 0.43 2abjG1 PRO 351 HA 0.09 0.04 0.34 -0.51 4.44 4.40 2abjG1 PRO 351 HB2 0.06 0.04 0.14 -0.04 2.28 2.48 2abjG1 PRO 351 HB3 0.11 0.01 0.06 -0.04 2.02 2.16 2abjG1 PRO 351 HG2 0.03 0.20 -0.18 -0.04 2.03 2.04 2abjG1 PRO 351 HG3 0.05 0.08 0.02 -0.04 2.03 2.14 2abjG1 PRO 351 HD2 -0.01 0.01 -0.04 -0.04 3.68 3.61 2abjG1 PRO 351 HD3 0.02 0.21 0.10 -0.04 3.65 3.93 2abjG1 THR 352 H -0.06 0.31 -0.63 -0.55 8.28 7.35 2abjG1 THR 352 HA 0.04 0.21 0.49 -0.75 4.39 4.38 2abjG1 THR 352 HB -0.02 0.05 0.10 -0.04 4.32 4.40 2abjG1 THR 352 HG23 0.01 -0.04 0.02 -0.04 1.22 1.18 2abjG1 MET 353 H 0.02 0.17 -0.10 -0.55 8.47 8.02 2abjG1 MET 353 HA 0.05 0.13 0.22 -0.75 4.52 4.16 2abjG1 MET 353 HB2 0.08 -0.01 0.02 -0.04 2.15 2.19 2abjG1 MET 353 HB3 0.06 0.08 0.01 -0.04 2.03 2.14 2abjG1 MET 353 HG2 0.02 -0.07 -0.05 -0.04 2.63 2.49 2abjG1 MET 353 HG3 0.05 0.06 -0.02 -0.04 2.56 2.62 2abjG1 MET 353 HE3 0.12 0.06 0.02 -0.04 2.10 2.27 2abjG1 GLU 354 H 0.08 0.12 -0.29 -0.55 8.60 7.96 2abjG1 GLU 354 HA 0.05 0.17 0.78 -0.75 4.29 4.54 2abjG1 GLU 354 HB2 0.05 0.02 0.16 -0.04 2.09 2.28 2abjG1 GLU 354 HB3 0.06 -0.01 0.08 -0.04 1.99 2.08 2abjG1 GLU 354 HG2 0.10 0.16 0.04 -0.04 2.34 2.60 2abjG1 GLU 354 HG3 0.10 0.00 0.02 -0.04 2.34 2.42 2abjG1 ASN 355 H 0.05 0.30 -0.54 -0.55 8.53 7.79 2abjG1 ASN 355 HA 0.04 0.17 0.79 -0.75 4.76 5.01 2abjG1 ASN 355 HB2 0.06 0.22 0.14 -0.04 2.88 3.26 2abjG1 ASN 355 HB3 0.07 -0.22 0.23 -0.04 2.79 2.83 2abjG1 ASN 355 HD21 0.03 -0.01 0.07 -0.04 7.03 7.07 2abjG1 ASN 355 HD22 0.04 0.38 0.04 -0.04 7.74 8.16 2abjG1 GLY 356 H 0.05 0.33 -0.39 -0.55 8.43 7.88 2abjG1 GLY 356 HA2 0.05 0.04 0.26 -0.51 4.01 3.85 2abjG1 GLY 356 HA3 0.05 -0.06 0.80 -0.51 4.01 4.29 2abjG1 PRO 357 HA 0.05 0.26 -0.11 -0.51 4.44 4.13 2abjG1 PRO 357 HB2 -0.06 -0.26 -0.04 -0.04 2.28 1.88 2abjG1 PRO 357 HB3 -0.00 0.19 -0.03 -0.04 2.02 2.13 2abjG1 PRO 357 HG2 -0.10 -0.09 0.06 -0.04 2.03 1.86 2abjG1 PRO 357 HG3 -0.16 0.02 -0.02 -0.04 2.03 1.83 2abjG1 PRO 357 HD2 0.23 0.11 0.19 -0.04 3.68 4.17 2abjG1 PRO 357 HD3 0.09 0.15 0.25 -0.04 3.65 4.10 2abjG1 LYS 358 H 0.07 0.70 0.33 -0.55 8.42 8.97 2abjG1 LYS 358 HA 0.03 0.10 0.37 -0.75 4.32 4.06 2abjG1 LYS 358 HB2 0.09 0.02 0.21 -0.04 1.87 2.15 2abjG1 LYS 358 HB3 0.04 -0.01 -0.02 -0.04 1.79 1.75 2abjG1 LYS 358 HG2 0.03 -0.02 0.03 -0.04 1.46 1.46 2abjG1 LYS 358 HG3 0.05 0.13 0.05 -0.04 1.46 1.64 2abjG1 LYS 358 HD2 0.03 0.01 -0.02 -0.04 1.69 1.68 2abjG1 LYS 358 HD3 0.07 0.03 0.02 -0.04 1.68 1.75 2abjG1 LYS 358 HE2 0.04 0.01 -0.02 -0.04 2.99 2.99 2abjG1 LYS 358 HE3 0.04 -0.04 -0.03 -0.04 2.99 2.92 2abjG1 LEU 359 H 0.02 0.14 -0.05 -0.55 8.37 7.94 2abjG1 LEU 359 HA -0.08 0.12 0.38 -0.75 4.35 4.01 2abjG1 LEU 359 HB2 -0.48 0.06 0.03 -0.04 1.64 1.21 2abjG1 LEU 359 HB3 -0.19 -0.04 0.00 -0.04 1.64 1.37 2abjG1 LEU 359 HG -0.10 -0.02 -0.26 -0.04 1.64 1.23 2abjG1 LEU 359 HD13 0.20 0.01 -0.04 -0.04 0.93 1.06 2abjG1 LEU 359 HD23 -0.63 0.01 -0.11 -0.04 0.89 0.12 2abjG1 ALA 360 H -0.20 0.07 -0.26 -0.55 8.40 7.47 2abjG1 ALA 360 HA -0.75 0.03 0.31 -0.75 4.34 3.18 2abjG1 ALA 360 HB3 -0.50 0.04 -0.06 -0.04 1.41 0.84 2abjG1 SER 361 H 0.04 0.51 -0.27 -0.55 8.46 8.19 2abjG1 SER 361 HA 0.23 0.05 0.40 -0.75 4.49 4.42 2abjG1 SER 361 HB2 0.05 0.10 0.09 -0.04 3.95 4.14 2abjG1 SER 361 HB3 0.04 -0.04 -0.04 -0.04 3.93 3.84 2abjG1 ARG 362 H -0.01 0.44 -0.19 -0.55 8.46 8.15 2abjG1 ARG 362 HA -0.02 0.03 0.40 -0.75 4.34 3.99 2abjG1 ARG 362 HB2 -0.09 0.10 0.12 -0.04 1.90 1.99 2abjG1 ARG 362 HB3 -0.04 0.05 0.14 -0.04 1.80 1.91 2abjG1 ARG 362 HG2 -0.20 -0.04 -0.18 -0.04 1.67 1.21 2abjG1 ARG 362 HG3 -0.21 -0.01 0.01 -0.04 1.67 1.42 2abjG1 ARG 362 HD2 -0.37 0.01 -0.04 -0.04 3.22 2.78 2abjG1 ARG 362 HD3 -0.58 -0.03 -0.05 -0.04 3.22 2.52 2abjG1 ILE 363 H 0.04 0.57 -0.14 -0.55 8.25 8.17 2abjG1 ILE 363 HA 0.25 -0.01 0.42 -0.75 4.18 4.09 2abjG1 ILE 363 HB -0.12 0.13 0.08 -0.04 1.89 1.94 2abjG1 ILE 363 HG12 0.15 -0.05 -0.03 -0.04 1.49 1.52 2abjG1 ILE 363 HG13 0.22 0.08 0.01 -0.04 1.21 1.48 2abjG1 ILE 363 HG23 -0.01 -0.02 -0.20 -0.04 0.93 0.66 2abjG1 ILE 363 HD13 -0.13 -0.03 -0.17 -0.04 0.88 0.51 2abjG1 LEU 364 H 0.05 0.60 -0.10 -0.55 8.37 8.38 2abjG1 LEU 364 HA 0.05 -0.04 0.38 -0.75 4.35 3.99 2abjG1 LEU 364 HB2 0.23 0.13 0.15 -0.04 1.64 2.11 2abjG1 LEU 364 HB3 0.03 0.08 0.11 -0.04 1.64 1.82 2abjG1 LEU 364 HG 0.21 0.03 0.07 -0.04 1.64 1.91 2abjG1 LEU 364 HD13 -0.30 0.00 -0.01 -0.04 0.93 0.58 2abjG1 LEU 364 HD23 0.04 -0.02 0.05 -0.04 0.89 0.91 2abjG1 SER 365 H 0.03 0.68 -0.14 -0.55 8.46 8.48 2abjG1 SER 365 HA 0.00 0.02 0.42 -0.75 4.49 4.18 2abjG1 SER 365 HB2 0.01 0.09 0.14 -0.04 3.95 4.15 2abjG1 SER 365 HB3 0.00 -0.06 -0.03 -0.04 3.93 3.80 2abjG1 LYS 366 H 0.10 0.69 -0.06 -0.55 8.42 8.60 2abjG1 LYS 366 HA 0.10 -0.01 0.38 -0.75 4.32 4.05 2abjG1 LYS 366 HB2 0.26 0.12 0.22 -0.04 1.87 2.42 2abjG1 LYS 366 HB3 0.24 -0.06 -0.07 -0.04 1.79 1.86 2abjG1 LYS 366 HG2 0.22 0.04 0.02 -0.04 1.46 1.70 2abjG1 LYS 366 HG3 0.65 -0.04 -0.03 -0.04 1.46 2.00 2abjG1 LYS 366 HD2 0.24 -0.03 -0.04 -0.04 1.69 1.82 2abjG1 LYS 366 HD3 0.14 -0.03 0.01 -0.04 1.68 1.75 2abjG1 LYS 366 HE2 0.08 0.00 -0.04 -0.04 2.99 3.00 2abjG1 LYS 366 HE3 0.15 0.01 -0.03 -0.04 2.99 3.07 2abjG1 LEU 367 H 0.10 0.74 -0.06 -0.55 8.37 8.61 2abjG1 LEU 367 HA 0.13 -0.04 0.33 -0.75 4.35 4.02 2abjG1 LEU 367 HB2 -0.00 0.14 0.08 -0.04 1.64 1.81 2abjG1 LEU 367 HB3 -0.16 -0.06 -0.02 -0.04 1.64 1.36 2abjG1 LEU 367 HG 0.13 0.09 0.01 -0.04 1.64 1.83 2abjG1 LEU 367 HD13 0.02 -0.02 -0.10 -0.04 0.93 0.79 2abjG1 LEU 367 HD23 0.34 -0.03 -0.08 -0.04 0.89 1.08 2abjG1 THR 368 H 0.01 0.66 -0.10 -0.55 8.28 8.30 2abjG1 THR 368 HA -0.01 0.00 0.45 -0.75 4.39 4.08 2abjG1 THR 368 HB 0.02 0.06 0.15 -0.04 4.32 4.52 2abjG1 THR 368 HG23 0.07 -0.01 -0.06 -0.04 1.22 1.17 2abjG1 ASP 369 H 0.04 0.69 -0.16 -0.55 8.40 8.42 2abjG1 ASP 369 HA 0.06 -0.02 0.34 -0.75 4.63 4.25 2abjG1 ASP 369 HB2 0.05 0.18 0.14 -0.04 2.71 3.03 2abjG1 ASP 369 HB3 0.04 -0.11 -0.12 -0.04 2.70 2.47 2abjG1 ILE 370 H 0.06 0.52 -0.18 -0.55 8.25 8.10 2abjG1 ILE 370 HA 0.06 0.13 0.51 -0.75 4.18 4.13 2abjG1 ILE 370 HB 0.24 0.09 0.10 -0.04 1.89 2.28 2abjG1 ILE 370 HG12 0.03 -0.03 -0.14 -0.04 1.49 1.31 2abjG1 ILE 370 HG13 0.09 0.14 -0.02 -0.04 1.21 1.38 2abjG1 ILE 370 HG23 0.36 -0.03 -0.18 -0.04 0.93 1.04 2abjG1 ILE 370 HD13 0.12 -0.04 -0.12 -0.04 0.88 0.79 2abjG1 GLN 371 H -0.15 0.63 -0.09 -0.55 8.47 8.31 2abjG1 GLN 371 HA -0.23 -0.04 0.23 -0.75 4.36 3.57 2abjG1 GLN 371 HB2 -0.77 0.12 0.13 -0.04 2.15 1.59 2abjG1 GLN 371 HB3 -2.30 -0.03 -0.06 -0.04 2.02 -0.41 2abjG1 GLN 371 HG2 -1.09 -0.11 -0.05 -0.04 2.40 1.11 2abjG1 GLN 371 HG3 -0.76 0.05 0.03 -0.04 2.39 1.67 2abjG1 GLN 371 HE21 -0.31 -0.01 -0.10 -0.04 6.97 6.52 2abjG1 GLN 371 HE22 -1.16 -0.10 -0.07 -0.04 7.69 6.31 2abjG1 TYR 372 H -0.00 0.56 -0.21 -0.55 8.29 8.08 2abjG1 TYR 372 HA 0.01 0.17 0.55 -0.75 4.56 4.54 2abjG1 TYR 372 HB2 -0.04 0.09 0.09 -0.04 3.06 3.15 2abjG1 TYR 372 HB3 0.00 -0.15 0.19 -0.04 2.98 2.97 2abjG1 TYR 372 HD2 -0.03 0.19 0.01 -0.04 7.15 7.29 2abjG1 TYR 372 HE2 0.08 0.07 0.03 -0.04 6.85 6.99 2abjG1 GLY 373 H 0.03 0.46 -0.55 -0.55 8.43 7.82 2abjG1 GLY 373 HA2 0.05 0.15 0.29 -0.51 4.01 3.99 2abjG1 GLY 373 HA3 0.06 -0.06 0.25 -0.51 4.01 3.75 2abjG1 ARG 374 H 0.07 0.31 -0.26 -0.55 8.46 8.02 2abjG1 ARG 374 HA 0.03 0.03 0.52 -0.75 4.34 4.17 2abjG1 ARG 374 HB2 0.04 0.05 0.12 -0.04 1.90 2.08 2abjG1 ARG 374 HB3 0.02 -0.05 0.07 -0.04 1.80 1.80 2abjG1 ARG 374 HG2 0.03 -0.02 0.04 -0.04 1.67 1.68 2abjG1 ARG 374 HG3 0.06 0.04 -0.01 -0.04 1.67 1.71 2abjG1 ARG 374 HD2 0.00 -0.03 0.01 -0.04 3.22 3.17 2abjG1 ARG 374 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.17 2abjG1 GLU 375 H 0.03 0.28 -0.36 -0.55 8.60 8.01 2abjG1 GLU 375 HA 0.01 0.08 0.70 -0.75 4.29 4.33 2abjG1 GLU 375 HB2 0.02 0.02 -0.33 -0.04 2.09 1.76 2abjG1 GLU 375 HB3 0.03 -0.03 -0.32 -0.04 1.99 1.63 2abjG1 GLU 375 HG2 -0.02 0.06 -0.30 -0.04 2.34 2.03 2abjG1 GLU 375 HG3 -0.01 -0.02 -0.01 -0.04 2.34 2.27 2abjG1 GLU 376 H -0.01 0.12 0.09 -0.55 8.60 8.26 2abjG1 GLU 376 HA 0.00 0.14 0.68 -0.75 4.29 4.35 2abjG1 GLU 376 HB2 -0.02 -0.02 0.11 -0.04 2.09 2.12 2abjG1 GLU 376 HB3 -0.02 -0.01 0.01 -0.04 1.99 1.92 2abjG1 GLU 376 HG2 0.00 0.05 -0.02 -0.04 2.34 2.33 2abjG1 GLU 376 HG3 0.00 0.01 -0.04 -0.04 2.34 2.28 2abjG1 SER 377 H -0.02 0.38 0.25 -0.55 8.46 8.52 2abjG1 SER 377 HA -0.16 0.09 0.51 -0.75 4.49 4.17 2abjG1 SER 377 HB2 -0.12 0.15 -0.33 -0.04 3.95 3.61 2abjG1 SER 377 HB3 -0.08 -0.10 -0.03 -0.04 3.93 3.68 2abjG1 ASP 378 H -0.18 0.19 0.14 -0.55 8.40 8.00 2abjG1 ASP 378 HA -0.00 0.19 0.57 -0.75 4.63 4.63 2abjG1 ASP 378 HB2 0.01 0.02 0.14 -0.04 2.71 2.85 2abjG1 ASP 378 HB3 -0.04 0.02 0.12 -0.04 2.70 2.77 2abjG1 TRP 379 H -0.02 0.02 -0.44 -0.55 7.97 6.99 2abjG1 TRP 379 HA -0.20 0.03 0.47 -0.75 4.62 4.17 2abjG1 TRP 379 HB2 -0.09 0.07 -0.03 -0.04 3.23 3.13 2abjG1 TRP 379 HB3 -0.68 -0.04 0.05 -0.04 3.23 2.52 2abjG1 TRP 379 HD1 -0.13 -0.00 -0.14 -0.04 7.22 6.91 2abjG1 TRP 379 HE1 -0.07 0.02 -0.04 -0.04 10.20 10.07 2abjG1 TRP 379 HE3 0.26 0.04 -0.06 -0.04 7.59 7.80 2abjG1 TRP 379 HZ2 -0.04 0.00 -0.02 -0.04 7.44 7.34 2abjG1 TRP 379 HZ3 0.13 0.03 -0.07 -0.04 7.13 7.17 2abjG1 TRP 379 HH2 -0.04 0.13 0.03 -0.04 7.19 7.27 2abjG1 THR 380 H 0.10 0.33 -0.28 -0.55 8.28 7.88 2abjG1 THR 380 HA 0.10 0.28 1.23 -0.75 4.39 5.25 2abjG1 THR 380 HB 0.11 0.03 0.01 -0.04 4.32 4.44 2abjG1 THR 380 HG23 0.27 0.02 -0.18 -0.04 1.22 1.29 2abjG1 ILE 381 H 0.08 0.49 0.28 -0.55 8.25 8.55 2abjG1 ILE 381 HA 0.04 0.17 0.87 -0.75 4.18 4.50 2abjG1 ILE 381 HB 0.03 -0.10 0.06 -0.04 1.89 1.85 2abjG1 ILE 381 HG12 0.02 -0.05 -0.24 -0.04 1.49 1.18 2abjG1 ILE 381 HG13 0.01 -0.09 -0.07 -0.04 1.21 1.02 2abjG1 ILE 381 HG23 0.02 0.05 -0.09 -0.04 0.93 0.87 2abjG1 ILE 381 HD13 0.02 0.08 -0.10 -0.04 0.88 0.83 2abjG1 VAL 382 H 0.03 0.13 0.10 -0.55 8.24 7.95 2abjG1 VAL 382 HA 0.04 0.31 0.78 -0.75 4.13 4.51 2abjG1 VAL 382 HB 0.03 -0.07 0.11 -0.04 2.12 2.14 2abjG1 VAL 382 HG13 0.03 0.05 -0.05 -0.04 0.97 0.97 2abjG1 VAL 382 HG23 0.03 -0.00 -0.03 -0.04 0.95 0.92 2abjG1 LEU 383 H 0.03 0.48 0.24 -0.55 8.37 8.58 2abjG1 LEU 383 HA 0.02 -0.08 0.29 -0.75 4.35 3.82 2abjG1 LEU 383 HB2 0.02 0.06 0.01 -0.04 1.64 1.69 2abjG1 LEU 383 HB3 0.02 -0.06 0.03 -0.04 1.64 1.59 2abjG1 LEU 383 HG 0.02 -0.01 0.01 -0.04 1.64 1.62 2abjG1 LEU 383 HD13 0.02 0.01 0.02 -0.04 0.93 0.94 2abjG1 LEU 383 HD23 0.02 0.01 -0.12 -0.04 0.89 0.77 2abjG1 SER 384 H 0.01 -0.00 0.06 -0.55 8.46 7.98 2abjG1 SER 384 HA 0.01 0.22 0.51 -0.75 4.49 4.48 2abjG1 SER 384 HB2 0.01 -0.04 0.07 -0.04 3.95 3.95 2abjG1 SER 384 HB3 0.01 0.01 0.05 -0.04 3.93 3.96