============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 62 rings ring int. center anis. iso. PHE 3 1.000 18.857 11.401 32.684 -99.200 -91.000 TRP 16 1.040 7.839 32.753 52.303 -99.200 -91.000 TRP6 16 1.020 9.066 31.352 50.837 -99.200 -91.000 HIS 17 0.900 1.438 27.491 49.488 -99.200 -91.000 TYR 19 0.840 4.558 21.214 49.769 -99.200 -91.000 TYR 40 0.840 16.559 15.088 52.921 -99.200 -91.000 PHE 50 1.000 6.606 16.423 55.374 -99.200 -91.000 TYR 51 0.840 12.997 11.884 50.776 -99.200 -91.000 HIS 63 0.900 16.091 -0.289 72.629 -99.200 -91.000 HIS 69 0.900 24.878 10.433 72.497 -99.200 -91.000 TYR 74 0.840 22.224 0.928 67.163 -99.200 -91.000 TRP 80 1.040 7.230 10.742 56.999 -99.200 -91.000 TRP6 80 1.020 9.487 11.245 57.528 -99.200 -91.000 TYR 89 0.840 3.450 -0.160 62.721 -99.200 -91.000 TRP 98 1.040 27.082 8.081 60.722 -99.200 -91.000 TRP6 98 1.020 28.549 9.634 59.691 -99.200 -91.000 HIS 104 0.900 12.624 10.999 39.995 -99.200 -91.000 TRP 126 1.040 21.955 2.947 48.589 -99.200 -91.000 TRP6 126 1.020 20.895 0.831 48.801 -99.200 -91.000 TYR 127 0.840 20.026 6.635 38.820 -99.200 -91.000 TRP 138 1.040 37.638 14.010 51.206 -99.200 -91.000 TRP6 138 1.020 35.489 13.408 50.414 -99.200 -91.000 HIS 153 0.900 20.220 21.516 33.346 -99.200 -91.000 PHE 161 1.000 29.426 13.523 49.044 -99.200 -91.000 TYR 175 0.840 32.934 13.108 45.027 -99.200 -91.000 TYR 176 0.840 30.114 18.948 39.308 -99.200 -91.000 PHE 177 1.000 27.748 11.430 43.300 -99.200 -91.000 TRP 185 1.040 37.001 13.824 43.080 -99.200 -91.000 TRP6 185 1.020 38.406 15.262 44.318 -99.200 -91.000 HIS 194 0.900 34.022 24.288 58.171 -99.200 -91.000 TYR 201 0.840 17.656 28.430 44.825 -99.200 -91.000 TRP 215 1.040 37.481 28.030 61.654 -99.200 -91.000 TRP6 215 1.020 38.875 28.321 59.769 -99.200 -91.000 HIS 232 0.900 33.011 24.692 42.994 -99.200 -91.000 TYR 236 0.840 31.688 33.234 53.931 -99.200 -91.000 TYR 260 0.840 29.744 40.576 60.627 -99.200 -91.000 PHE 271 1.000 15.243 28.273 53.417 -99.200 -91.000 TYR 273 0.840 14.196 29.122 47.554 -99.200 -91.000 TRP 280 1.040 11.073 36.568 49.793 -99.200 -91.000 TRP6 280 1.020 9.608 37.161 51.575 -99.200 -91.000 TYR 293 0.840 13.497 29.332 59.721 -99.200 -91.000 TRP 321 1.040 12.202 24.409 72.338 -99.200 -91.000 TRP6 321 1.020 13.986 25.880 72.860 -99.200 -91.000 TYR 324 0.840 20.576 20.739 61.168 -99.200 -91.000 PHE 328 1.000 10.087 21.227 49.717 -99.200 -91.000 TYR 331 0.840 13.656 21.493 41.173 -99.200 -91.000 TRP 332 1.040 9.818 16.178 37.713 -99.200 -91.000 TRP6 332 1.020 11.252 16.242 39.615 -99.200 -91.000 TYR 338 0.840 11.925 24.844 37.848 -99.200 -91.000 PHE 342 1.000 10.264 28.110 54.458 -99.200 -91.000 TYR 343 0.840 14.021 20.980 55.451 -99.200 -91.000 TRP 357 1.040 16.308 10.355 80.662 -99.200 -91.000 TRP6 357 1.020 18.557 10.821 81.210 -99.200 -91.000 TRP 358 1.040 11.703 11.686 74.172 -99.200 -91.000 TRP6 358 1.020 10.954 13.635 73.056 -99.200 -91.000 PHE 372 1.000 2.480 41.315 48.127 -99.200 -91.000 TRP 376 1.040 -2.112 30.645 62.873 -99.200 -91.000 TRP6 376 1.020 -3.391 28.671 62.552 -99.200 -91.000 TRP 378 1.040 2.244 27.654 60.027 -99.200 -91.000 TRP6 378 1.020 0.203 26.495 59.755 -99.200 -91.000 TYR 386 0.840 -0.348 16.293 77.380 -99.200 -91.000 PHE 387 1.000 6.074 12.815 74.203 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qweA1 ARG 82 HA -0.01 -0.07 0.19 -0.75 4.34 3.70 2qweA1 ARG 82 HB2 0.06 0.03 0.13 -0.04 1.90 2.08 2qweA1 ARG 82 HB3 0.03 -0.04 0.05 -0.04 1.80 1.80 2qweA1 ARG 82 HG2 0.01 0.01 0.05 -0.04 1.67 1.71 2qweA1 ARG 82 HG3 0.03 -0.01 0.03 -0.04 1.67 1.68 2qweA1 ARG 82 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.16 2qweA1 ARG 82 HD3 0.00 0.00 0.02 -0.04 3.22 3.20 2qweA1 ASP 83 H 0.06 0.16 0.09 -0.55 8.40 8.16 2qweA1 ASP 83 HA -0.11 0.12 0.77 -0.75 4.63 4.65 2qweA1 ASP 83 HB2 0.05 -0.04 0.05 -0.04 2.71 2.74 2qweA1 ASP 83 HB3 0.07 0.11 0.00 -0.04 2.70 2.85 2qweA1 PHE 84 H -0.02 0.08 0.08 -0.55 8.34 7.94 2qweA1 PHE 84 HA 0.15 0.12 0.55 -0.75 4.62 4.69 2qweA1 PHE 84 HB2 0.03 -0.01 0.05 -0.04 3.15 3.19 2qweA1 PHE 84 HB3 0.05 -0.12 0.06 -0.04 3.06 3.01 2qweA1 PHE 84 HD2 0.09 0.06 -0.03 -0.04 7.28 7.36 2qweA1 PHE 84 HE2 0.11 -0.03 -0.02 -0.04 7.38 7.40 2qweA1 PHE 84 HZ 0.07 0.01 -0.02 -0.04 7.32 7.35 2qweA1 ASN 85 H 0.39 0.48 0.26 -0.55 8.53 9.11 2qweA1 ASN 85 HA 0.17 0.15 0.67 -0.75 4.76 4.99 2qweA1 ASN 85 HB2 0.41 0.02 -0.01 -0.04 2.88 3.27 2qweA1 ASN 85 HB3 0.16 -0.03 -0.07 -0.04 2.79 2.80 2qweA1 ASN 85 HD21 -0.31 -0.00 -0.15 -0.04 7.03 6.53 2qweA1 ASN 85 HD22 -0.37 0.00 -0.17 -0.04 7.74 7.15 2qweA1 ASN 86 H 0.06 0.28 0.20 -0.55 8.53 8.53 2qweA1 ASN 86 HA -0.09 0.03 0.93 -0.75 4.76 4.88 2qweA1 ASN 86 HB2 0.06 0.02 0.08 -0.04 2.88 2.99 2qweA1 ASN 86 HB3 0.04 0.02 -0.02 -0.04 2.79 2.79 2qweA1 ASN 86 HD21 0.03 0.03 -0.05 -0.04 7.03 6.99 2qweA1 ASN 86 HD22 0.04 -0.00 -0.02 -0.04 7.74 7.71 2qweA1 LEU 87 H 0.72 0.18 0.10 -0.55 8.37 8.82 2qweA1 LEU 87 HA 0.38 0.14 0.59 -0.75 4.35 4.70 2qweA1 LEU 87 HB2 0.08 -0.18 0.20 -0.04 1.64 1.70 2qweA1 LEU 87 HB3 0.24 0.01 -0.09 -0.04 1.64 1.76 2qweA1 LEU 87 HG 0.18 0.05 0.07 -0.04 1.64 1.90 2qweA1 LEU 87 HD13 -0.04 -0.00 -0.16 -0.04 0.93 0.68 2qweA1 LEU 87 HD23 -0.20 0.04 -0.09 -0.04 0.89 0.59 2qweA1 THR 88 H 0.20 0.45 0.22 -0.55 8.28 8.60 2qweA1 THR 88 HA 0.08 0.14 0.71 -0.75 4.39 4.56 2qweA1 THR 88 HB 0.02 0.00 0.07 -0.04 4.32 4.37 2qweA1 THR 88 HG23 0.09 0.02 -0.11 -0.04 1.22 1.18 2qweA1 LYS 89 H -0.27 0.03 0.06 -0.55 8.42 7.68 2qweA1 LYS 89 HA -0.19 0.26 1.00 -0.75 4.32 4.64 2qweA1 LYS 89 HB2 -1.64 -0.07 -0.02 -0.04 1.87 0.09 2qweA1 LYS 89 HB3 -0.45 0.16 0.12 -0.04 1.79 1.58 2qweA1 LYS 89 HG2 -0.23 0.09 -0.13 -0.04 1.46 1.15 2qweA1 LYS 89 HG3 -0.36 -0.16 -0.07 -0.04 1.46 0.83 2qweA1 LYS 89 HD2 -0.48 -0.03 -0.26 -0.04 1.69 0.88 2qweA1 LYS 89 HD3 -0.26 -0.06 -0.64 -0.04 1.68 0.68 2qweA1 LYS 89 HE2 -0.08 -0.02 -0.03 -0.04 2.99 2.82 2qweA1 LYS 89 HE3 -0.04 -0.09 -0.05 -0.04 2.99 2.77 2qweA1 GLY 90 H -0.13 0.22 0.24 -0.55 8.43 8.22 2qweA1 GLY 90 HA2 0.05 0.11 0.81 -0.51 4.01 4.47 2qweA1 GLY 90 HA3 -0.00 0.08 0.36 -0.51 4.01 3.93 2qweA1 LEU 91 H 0.08 0.10 0.13 -0.55 8.37 8.13 2qweA1 LEU 91 HA 0.04 0.13 0.57 -0.75 4.35 4.34 2qweA1 LEU 91 HB2 0.03 -0.02 0.05 -0.04 1.64 1.67 2qweA1 LEU 91 HB3 -0.06 0.09 0.12 -0.04 1.64 1.75 2qweA1 LEU 91 HG 0.19 -0.06 0.04 -0.04 1.64 1.77 2qweA1 LEU 91 HD13 0.10 0.00 -0.04 -0.04 0.93 0.95 2qweA1 LEU 91 HD23 0.14 -0.01 -0.05 -0.04 0.89 0.93 2qweA1 CYS 92 H -0.09 0.49 0.21 -0.55 8.50 8.56 2qweA1 CYS 92 HA -0.08 0.05 0.49 -0.75 4.58 4.29 2qweA1 CYS 92 HB2 -0.17 -0.04 -0.07 -0.04 2.97 2.65 2qweA1 CYS 92 HB3 -0.12 0.00 -0.00 -0.04 2.97 2.81 2qweA1 THR 93 H -0.08 0.07 0.09 -0.55 8.28 7.82 2qweA1 THR 93 HA -0.05 0.09 0.49 -0.75 4.39 4.16 2qweA1 THR 93 HB -0.08 -0.04 0.09 -0.04 4.32 4.25 2qweA1 THR 93 HG23 -0.01 0.02 -0.19 -0.04 1.22 0.99 2qweA1 ILE 94 H -0.06 0.17 0.08 -0.55 8.25 7.89 2qweA1 ILE 94 HA -0.57 0.11 0.66 -0.75 4.18 3.64 2qweA1 ILE 94 HB -0.25 -0.00 0.08 -0.04 1.89 1.68 2qweA1 ILE 94 HG12 -0.71 -0.06 -0.07 -0.04 1.49 0.61 2qweA1 ILE 94 HG13 -0.28 0.11 -0.05 -0.04 1.21 0.95 2qweA1 ILE 94 HG23 -1.96 0.00 -0.17 -0.04 0.93 -1.24 2qweA1 ILE 94 HD13 -0.19 0.01 -0.04 -0.04 0.88 0.62 2qweA1 ASN 95 H -0.45 0.63 0.34 -0.55 8.53 8.51 2qweA1 ASN 95 HA -0.19 0.12 0.81 -0.75 4.76 4.75 2qweA1 ASN 95 HB2 -0.66 0.09 -0.30 -0.04 2.88 1.97 2qweA1 ASN 95 HB3 -2.12 -0.09 -0.17 -0.04 2.79 0.37 2qweA1 ASN 95 HD21 -0.07 -0.13 -0.04 -0.04 7.03 6.75 2qweA1 ASN 95 HD22 -0.27 0.65 0.10 -0.04 7.74 8.18 2qweA1 SER 96 H -0.64 0.28 0.29 -0.55 8.46 7.84 2qweA1 SER 96 HA -0.32 0.09 0.20 -0.75 4.49 3.70 2qweA1 SER 96 HB2 0.03 0.01 0.16 -0.04 3.95 4.11 2qweA1 SER 96 HB3 0.00 0.19 0.24 -0.04 3.93 4.32 2qweA1 TRP 97 H 0.11 0.29 0.10 -0.55 7.97 7.92 2qweA1 TRP 97 HA -0.20 0.22 0.91 -0.75 4.62 4.81 2qweA1 TRP 97 HB2 0.05 -0.01 -0.02 -0.04 3.23 3.21 2qweA1 TRP 97 HB3 -0.04 0.04 -0.13 -0.04 3.23 3.05 2qweA1 TRP 97 HD1 -0.23 0.01 -0.22 -0.04 7.22 6.73 2qweA1 TRP 97 HE1 -1.68 0.01 -0.31 -0.04 10.20 8.18 2qweA1 TRP 97 HE3 -0.17 0.01 -0.57 -0.04 7.59 6.83 2qweA1 TRP 97 HZ2 -0.54 -0.01 -0.22 -0.04 7.44 6.63 2qweA1 TRP 97 HZ3 -0.21 0.10 -0.44 -0.04 7.13 6.54 2qweA1 TRP 97 HH2 -0.38 -0.03 -0.21 -0.04 7.19 6.53 2qweA1 HIS 98 H -0.18 0.72 0.27 -0.55 8.41 8.67 2qweA1 HIS 98 HA 0.15 0.18 0.89 -0.75 4.63 5.10 2qweA1 HIS 98 HB2 0.07 -0.01 0.07 -0.04 3.26 3.36 2qweA1 HIS 98 HB3 0.02 -0.08 -0.07 -0.04 3.20 3.03 2qweA1 HIS 98 HD2 -0.08 -0.04 -0.33 -0.04 6.97 6.48 2qweA1 HIS 98 HE1 0.15 -0.03 -0.09 -0.04 7.75 7.74 2qweA1 ILE 99 H 0.25 0.10 0.12 -0.55 8.25 8.17 2qweA1 ILE 99 HA -0.23 0.10 0.50 -0.75 4.18 3.79 2qweA1 ILE 99 HB -0.22 0.01 0.08 -0.04 1.89 1.71 2qweA1 ILE 99 HG12 -0.77 -0.01 -0.08 -0.04 1.49 0.58 2qweA1 ILE 99 HG13 -0.30 0.02 -0.27 -0.04 1.21 0.62 2qweA1 ILE 99 HG23 0.18 -0.00 0.04 -0.04 0.93 1.11 2qweA1 ILE 99 HD13 -1.33 0.03 0.03 -0.04 0.88 -0.43 2qweA1 TYR 100 H -0.06 0.61 0.47 -0.55 8.29 8.76 2qweA1 TYR 100 HA 0.08 0.17 0.90 -0.75 4.56 4.95 2qweA1 TYR 100 HB2 -0.11 -0.04 -0.17 -0.04 3.06 2.70 2qweA1 TYR 100 HB3 -0.04 -0.00 -0.27 -0.04 2.98 2.63 2qweA1 TYR 100 HD2 0.20 0.01 -0.13 -0.04 7.15 7.19 2qweA1 TYR 100 HE2 0.17 -0.03 -0.13 -0.04 6.85 6.83 2qweA1 GLY 101 H 0.06 0.41 0.31 -0.55 8.43 8.66 2qweA1 GLY 101 HA2 -0.09 0.20 0.62 -0.51 4.01 4.23 2qweA1 GLY 101 HA3 0.09 -0.02 0.25 -0.51 4.01 3.81 2qweA1 LYS 102 H 0.07 0.35 0.14 -0.55 8.42 8.42 2qweA1 LYS 102 HA 0.12 0.26 0.63 -0.75 4.32 4.57 2qweA1 LYS 102 HB2 -0.11 0.03 -0.03 -0.04 1.87 1.72 2qweA1 LYS 102 HB3 0.06 0.02 0.07 -0.04 1.79 1.90 2qweA1 LYS 102 HG2 0.12 -0.22 0.02 -0.04 1.46 1.34 2qweA1 LYS 102 HG3 0.07 0.07 0.21 -0.04 1.46 1.77 2qweA1 LYS 102 HD2 0.29 -0.01 -0.01 -0.04 1.69 1.92 2qweA1 LYS 102 HD3 0.21 -0.01 -0.04 -0.04 1.68 1.80 2qweA1 LYS 102 HE2 0.25 0.02 -0.15 -0.04 2.99 3.06 2qweA1 LYS 102 HE3 0.26 0.00 -0.08 -0.04 2.99 3.13 2qweA1 ASP 103 H 0.23 0.23 0.25 -0.55 8.40 8.56 2qweA1 ASP 103 HA 0.16 0.59 0.98 -0.75 4.63 5.61 2qweA1 ASP 103 HB2 0.28 0.06 -0.52 -0.04 2.71 2.48 2qweA1 ASP 103 HB3 0.55 -0.03 -0.23 -0.04 2.70 2.95 2qweA1 ASN 104 H 0.13 0.12 0.06 -0.55 8.53 8.30 2qweA1 ASN 104 HA 0.10 0.09 0.36 -0.75 4.76 4.55 2qweA1 ASN 104 HB2 0.08 0.19 -0.20 -0.04 2.88 2.91 2qweA1 ASN 104 HB3 0.08 -0.08 0.16 -0.04 2.79 2.91 2qweA1 ASN 104 HD21 0.12 0.03 -0.11 -0.04 7.03 7.02 2qweA1 ASN 104 HD22 0.09 0.09 -0.24 -0.04 7.74 7.64 2qweA1 ALA 105 H 0.09 -0.04 -0.26 -0.55 8.40 7.64 2qweA1 ALA 105 HA 0.00 0.14 0.26 -0.75 4.34 3.98 2qweA1 ALA 105 HB3 -0.02 0.04 0.12 -0.04 1.41 1.51 2qweA1 VAL 106 H 0.05 0.05 -0.19 -0.55 8.24 7.61 2qweA1 VAL 106 HA -0.02 0.13 0.32 -0.75 4.13 3.81 2qweA1 VAL 106 HB 0.12 -0.06 -0.08 -0.04 2.12 2.06 2qweA1 VAL 106 HG13 0.06 0.01 -0.17 -0.04 0.97 0.83 2qweA1 VAL 106 HG23 0.01 0.02 -0.20 -0.04 0.95 0.73 2qweA1 ARG 107 H 0.11 0.10 -0.29 -0.55 8.46 7.84 2qweA1 ARG 107 HA 0.18 -0.01 0.27 -0.75 4.34 4.02 2qweA1 ARG 107 HB2 0.09 0.14 0.12 -0.04 1.90 2.21 2qweA1 ARG 107 HB3 0.09 0.04 -0.09 -0.04 1.80 1.80 2qweA1 ARG 107 HG2 0.13 0.05 -0.22 -0.04 1.67 1.58 2qweA1 ARG 107 HG3 0.13 -0.15 -0.30 -0.04 1.67 1.30 2qweA1 ARG 107 HD2 0.08 -0.01 -0.02 -0.04 3.22 3.23 2qweA1 ARG 107 HD3 0.09 0.03 0.04 -0.04 3.22 3.34 2qweA1 ILE 108 H 0.06 0.55 -0.05 -0.55 8.25 8.26 2qweA1 ILE 108 HA 0.02 0.04 0.34 -0.75 4.18 3.83 2qweA1 ILE 108 HB 0.01 0.07 0.08 -0.04 1.89 2.01 2qweA1 ILE 108 HG12 0.03 -0.04 0.01 -0.04 1.49 1.44 2qweA1 ILE 108 HG13 0.05 -0.04 0.06 -0.04 1.21 1.24 2qweA1 ILE 108 HG23 -0.01 -0.02 -0.11 -0.04 0.93 0.76 2qweA1 ILE 108 HD13 0.04 0.04 -0.02 -0.04 0.88 0.89 2qweA1 GLY 109 H 0.02 0.57 -0.27 -0.55 8.43 8.21 2qweA1 GLY 109 HA2 -0.04 -0.06 0.20 -0.51 4.01 3.60 2qweA1 GLY 109 HA3 -0.04 0.05 0.30 -0.51 4.01 3.82 2qweA1 GLU 110 H 0.05 0.43 -0.65 -0.55 8.60 7.88 2qweA1 GLU 110 HA -0.19 -0.01 0.45 -0.75 4.29 3.79 2qweA1 GLU 110 HB2 -0.23 0.01 0.10 -0.04 2.09 1.93 2qweA1 GLU 110 HB3 -0.14 0.11 0.06 -0.04 1.99 1.98 2qweA1 GLU 110 HG2 -1.02 -0.01 0.01 -0.04 2.34 1.29 2qweA1 GLU 110 HG3 -0.48 -0.10 -0.04 -0.04 2.34 1.68 2qweA1 ASP 111 H -0.04 0.48 -0.26 -0.55 8.40 8.02 2qweA1 ASP 111 HA -0.06 0.12 0.69 -0.75 4.63 4.64 2qweA1 ASP 111 HB2 -0.10 0.05 -0.18 -0.04 2.71 2.44 2qweA1 ASP 111 HB3 -0.06 0.01 0.06 -0.04 2.70 2.67 2qweA1 SER 112 H -0.03 0.47 0.05 -0.55 8.46 8.40 2qweA1 SER 112 HA -0.00 0.04 0.23 -0.75 4.49 4.01 2qweA1 SER 112 HB2 0.00 -0.12 0.13 -0.04 3.95 3.92 2qweA1 SER 112 HB3 -0.01 0.27 0.20 -0.04 3.93 4.35 2qweA1 ASP 113 H 0.01 0.17 0.08 -0.55 8.40 8.11 2qweA1 ASP 113 HA -0.10 0.15 0.68 -0.75 4.63 4.60 2qweA1 ASP 113 HB2 -0.14 -0.03 0.23 -0.04 2.71 2.73 2qweA1 ASP 113 HB3 -0.27 -0.02 0.15 -0.04 2.70 2.52 2qweA1 VAL 114 H -0.12 0.51 0.18 -0.55 8.24 8.26 2qweA1 VAL 114 HA -0.23 0.11 0.69 -0.75 4.13 3.95 2qweA1 VAL 114 HB -0.14 -0.03 0.12 -0.04 2.12 2.04 2qweA1 VAL 114 HG13 -0.22 0.07 -0.14 -0.04 0.97 0.64 2qweA1 VAL 114 HG23 -0.11 -0.01 -0.25 -0.04 0.95 0.54 2qweA1 LEU 115 H -0.30 0.71 0.32 -0.55 8.37 8.55 2qweA1 LEU 115 HA -0.19 0.09 0.62 -0.75 4.35 4.12 2qweA1 LEU 115 HB2 -0.31 0.04 -0.02 -0.04 1.64 1.30 2qweA1 LEU 115 HB3 -0.18 0.03 0.02 -0.04 1.64 1.47 2qweA1 LEU 115 HG -0.26 -0.10 -0.29 -0.04 1.64 0.95 2qweA1 LEU 115 HD13 -0.20 0.00 -0.19 -0.04 0.93 0.51 2qweA1 LEU 115 HD23 -0.15 -0.03 -0.17 -0.04 0.89 0.50 2qweA1 VAL 116 H -0.14 0.54 0.27 -0.55 8.24 8.37 2qweA1 VAL 116 HA -0.20 0.01 0.61 -0.75 4.13 3.80 2qweA1 VAL 116 HB -0.07 -0.06 0.07 -0.04 2.12 2.02 2qweA1 VAL 116 HG13 -0.02 0.01 0.02 -0.04 0.97 0.93 2qweA1 VAL 116 HG23 -0.21 -0.04 -0.30 -0.04 0.95 0.37 2qweA1 THR 117 H -0.10 0.08 0.26 -0.55 8.28 7.98 2qweA1 THR 117 HA -0.03 0.33 0.74 -0.75 4.39 4.67 2qweA1 THR 117 HB 0.01 -0.03 -0.03 -0.04 4.32 4.23 2qweA1 THR 117 HG23 -0.21 0.00 -0.42 -0.04 1.22 0.56 2qweA1 ARG 118 H 0.03 0.50 0.23 -0.55 8.46 8.66 2qweA1 ARG 118 HA -0.01 -0.04 0.17 -0.75 4.34 3.71 2qweA1 ARG 118 HB2 -0.01 0.12 -0.12 -0.04 1.90 1.84 2qweA1 ARG 118 HB3 -0.07 -0.03 0.09 -0.04 1.80 1.75 2qweA1 ARG 118 HG2 -0.03 -0.13 0.02 -0.04 1.67 1.49 2qweA1 ARG 118 HG3 -0.01 0.18 0.03 -0.04 1.67 1.83 2qweA1 ARG 118 HD2 -0.06 0.02 0.03 -0.04 3.22 3.17 2qweA1 ARG 118 HD3 -0.08 0.10 0.02 -0.04 3.22 3.22 2qweA1 GLU 119 H -0.09 0.10 0.14 -0.55 8.60 8.21 2qweA1 GLU 119 HA 0.11 0.05 0.42 -0.75 4.29 4.12 2qweA1 GLU 119 HB2 0.11 0.08 -0.00 -0.04 2.09 2.24 2qweA1 GLU 119 HB3 0.20 0.01 0.25 -0.04 1.99 2.41 2qweA1 GLU 119 HG2 0.14 0.02 0.06 -0.04 2.34 2.52 2qweA1 GLU 119 HG3 -0.10 -0.01 0.11 -0.04 2.34 2.31 2qweA1 PRO 120 HA -0.00 0.17 0.69 -0.51 4.44 4.78 2qweA1 PRO 120 HB2 -0.21 0.02 0.04 -0.04 2.28 2.08 2qweA1 PRO 120 HB3 0.05 -0.06 -0.04 -0.04 2.02 1.94 2qweA1 PRO 120 HG2 0.01 0.05 -0.20 -0.04 2.03 1.85 2qweA1 PRO 120 HG3 0.04 -0.01 -0.10 -0.04 2.03 1.91 2qweA1 PRO 120 HD2 0.14 0.05 0.13 -0.04 3.68 3.96 2qweA1 PRO 120 HD3 0.05 -0.03 -0.13 -0.04 3.65 3.50 2qweA1 TYR 121 H -0.46 0.65 0.34 -0.55 8.29 8.27 2qweA1 TYR 121 HA -1.96 0.04 0.23 -0.75 4.56 2.11 2qweA1 TYR 121 HB2 -0.28 -0.13 0.22 -0.04 3.06 2.84 2qweA1 TYR 121 HB3 -0.35 0.37 0.23 -0.04 2.98 3.19 2qweA1 TYR 121 HD2 -0.18 0.19 -0.42 -0.04 7.15 6.70 2qweA1 TYR 121 HE2 -0.23 -0.00 -0.30 -0.04 6.85 6.27 2qweA1 VAL 122 H -0.21 0.29 0.15 -0.55 8.24 7.92 2qweA1 VAL 122 HA -0.23 0.29 0.90 -0.75 4.13 4.34 2qweA1 VAL 122 HB -2.00 -0.02 -0.09 -0.04 2.12 -0.03 2qweA1 VAL 122 HG13 -0.25 -0.00 -0.17 -0.04 0.97 0.50 2qweA1 VAL 122 HG23 -0.43 -0.00 -0.31 -0.04 0.95 0.16 2qweA1 SER 123 H -0.01 0.61 0.24 -0.55 8.46 8.75 2qweA1 SER 123 HA 0.11 0.08 0.70 -0.75 4.49 4.62 2qweA1 SER 123 HB2 -0.25 0.08 -0.28 -0.04 3.95 3.46 2qweA1 SER 123 HB3 -0.61 -0.02 -0.12 -0.04 3.93 3.14 2qweA1 CYS 124 H 0.31 0.20 0.23 -0.55 8.50 8.69 2qweA1 CYS 124 HA 0.12 0.18 1.27 -0.75 4.58 5.39 2qweA1 CYS 124 HB2 0.56 -0.05 0.15 -0.04 2.97 3.59 2qweA1 CYS 124 HB3 0.28 0.23 0.03 -0.04 2.97 3.47 2qweA1 ASP 125 H -0.10 0.85 0.42 -0.55 8.40 9.02 2qweA1 ASP 125 HA -0.84 0.08 0.66 -0.75 4.63 3.78 2qweA1 ASP 125 HB2 -0.21 0.06 0.12 -0.04 2.71 2.64 2qweA1 ASP 125 HB3 -0.45 0.01 0.09 -0.04 2.70 2.31 2qweA1 PRO 126 HA -0.83 0.07 0.39 -0.51 4.44 3.56 2qweA1 PRO 126 HB2 -0.42 0.04 0.05 -0.04 2.28 1.91 2qweA1 PRO 126 HB3 -0.49 0.08 0.12 -0.04 2.02 1.69 2qweA1 PRO 126 HG2 -0.61 0.30 0.03 -0.04 2.03 1.71 2qweA1 PRO 126 HG3 -2.07 -0.02 0.00 -0.04 2.03 -0.10 2qweA1 PRO 126 HD2 -1.02 0.14 0.12 -0.04 3.68 2.88 2qweA1 PRO 126 HD3 -2.54 0.01 0.11 -0.04 3.65 1.18 2qweA1 ASP 127 H -0.30 0.00 -0.31 -0.55 8.40 7.24 2qweA1 ASP 127 HA -0.06 0.29 0.94 -0.75 4.63 5.04 2qweA1 ASP 127 HB2 -0.06 0.01 0.11 -0.04 2.71 2.73 2qweA1 ASP 127 HB3 -0.10 0.03 -0.09 -0.04 2.70 2.50 2qweA1 GLU 128 H -0.13 0.22 -0.14 -0.55 8.60 8.00 2qweA1 GLU 128 HA -0.04 0.12 0.57 -0.75 4.29 4.19 2qweA1 GLU 128 HB2 -0.07 0.17 -0.26 -0.04 2.09 1.88 2qweA1 GLU 128 HB3 -0.08 -0.10 -0.14 -0.04 1.99 1.62 2qweA1 GLU 128 HG2 -0.08 0.04 -0.32 -0.04 2.34 1.93 2qweA1 GLU 128 HG3 -0.08 0.03 0.07 -0.04 2.34 2.31 2qweA1 CYS 129 H -0.02 0.26 0.19 -0.55 8.50 8.37 2qweA1 CYS 129 HA 0.07 0.13 0.97 -0.75 4.58 4.99 2qweA1 CYS 129 HB2 0.11 0.01 0.06 -0.04 2.97 3.11 2qweA1 CYS 129 HB3 0.19 0.02 -0.07 -0.04 2.97 3.07 2qweA1 ARG 130 H 0.03 0.64 0.28 -0.55 8.46 8.86 2qweA1 ARG 130 HA -0.31 0.06 0.93 -0.75 4.34 4.26 2qweA1 ARG 130 HB2 -0.15 -0.00 -0.06 -0.04 1.90 1.64 2qweA1 ARG 130 HB3 -0.48 0.18 0.00 -0.04 1.80 1.46 2qweA1 ARG 130 HG2 -0.21 -0.01 -0.22 -0.04 1.67 1.19 2qweA1 ARG 130 HG3 -0.13 -0.12 -0.63 -0.04 1.67 0.75 2qweA1 ARG 130 HD2 -0.11 -0.01 -0.20 -0.04 3.22 2.85 2qweA1 ARG 130 HD3 -0.10 -0.03 -0.20 -0.04 3.22 2.85 2qweA1 PHE 131 H -0.71 0.50 0.17 -0.55 8.34 7.74 2qweA1 PHE 131 HA -0.60 0.16 0.76 -0.75 4.62 4.19 2qweA1 PHE 131 HB2 -1.86 0.09 0.01 -0.04 3.15 1.34 2qweA1 PHE 131 HB3 -1.35 0.06 -0.00 -0.04 3.06 1.72 2qweA1 PHE 131 HD2 -0.10 0.12 -0.15 -0.04 7.28 7.10 2qweA1 PHE 131 HE2 -0.04 0.00 -0.16 -0.04 7.38 7.15 2qweA1 PHE 131 HZ -0.07 -0.08 -0.27 -0.04 7.32 6.85 2qweA1 TYR 132 H -0.56 0.70 0.38 -0.55 8.29 8.27 2qweA1 TYR 132 HA -0.53 0.32 0.95 -0.75 4.56 4.56 2qweA1 TYR 132 HB2 -1.43 -0.07 -0.19 -0.04 3.06 1.32 2qweA1 TYR 132 HB3 -1.02 0.03 -0.11 -0.04 2.98 1.84 2qweA1 TYR 132 HD2 -0.36 0.03 -0.33 -0.04 7.15 6.45 2qweA1 TYR 132 HE2 -0.13 0.04 -0.15 -0.04 6.85 6.56 2qweA1 ALA 133 H 0.06 0.54 0.32 -0.55 8.40 8.78 2qweA1 ALA 133 HA 0.07 0.25 0.31 -0.75 4.34 4.22 2qweA1 ALA 133 HB3 0.29 0.02 -0.12 -0.04 1.41 1.57 2qweA1 LEU 134 H 0.10 0.59 0.15 -0.55 8.37 8.67 2qweA1 LEU 134 HA 0.08 0.21 0.98 -0.75 4.35 4.86 2qweA1 LEU 134 HB2 0.09 0.08 0.17 -0.04 1.64 1.94 2qweA1 LEU 134 HB3 0.10 0.08 0.05 -0.04 1.64 1.83 2qweA1 LEU 134 HG 0.16 0.02 -0.08 -0.04 1.64 1.69 2qweA1 LEU 134 HD13 0.16 -0.04 -0.19 -0.04 0.93 0.83 2qweA1 LEU 134 HD23 0.10 0.02 -0.25 -0.04 0.89 0.71 2qweA1 SER 135 H 0.02 0.53 0.30 -0.55 8.46 8.77 2qweA1 SER 135 HA -0.05 0.17 0.61 -0.75 4.49 4.48 2qweA1 SER 135 HB2 -0.06 -0.01 0.06 -0.04 3.95 3.89 2qweA1 SER 135 HB3 -0.02 0.02 0.13 -0.04 3.93 4.02 2qweA1 GLN 136 H -0.03 0.46 0.29 -0.55 8.47 8.64 2qweA1 GLN 136 HA 0.07 0.16 0.67 -0.75 4.36 4.51 2qweA1 GLN 136 HB2 0.00 -0.05 0.01 -0.04 2.15 2.07 2qweA1 GLN 136 HB3 0.06 -0.02 0.05 -0.04 2.02 2.07 2qweA1 GLN 136 HG2 0.03 0.02 -0.35 -0.04 2.40 2.06 2qweA1 GLN 136 HG3 0.03 0.06 -0.11 -0.04 2.39 2.33 2qweA1 GLN 136 HE21 0.06 0.46 -0.04 -0.04 6.97 7.41 2qweA1 GLN 136 HE22 0.04 0.04 -0.07 -0.04 7.69 7.65 2qweA1 GLY 137 H -0.01 -0.03 -0.05 -0.55 8.43 7.79 2qweA1 GLY 137 HA2 -0.03 -0.06 0.27 -0.51 4.01 3.68 2qweA1 GLY 137 HA3 0.04 0.19 0.42 -0.51 4.01 4.16 2qweA1 THR 138 H -0.06 0.22 0.03 -0.55 8.28 7.92 2qweA1 THR 138 HA -0.07 0.02 0.44 -0.75 4.39 4.03 2qweA1 THR 138 HB -0.01 0.21 -0.23 -0.04 4.32 4.24 2qweA1 THR 138 HG23 0.00 0.05 -0.41 -0.04 1.22 0.82 2qweA1 THR 139 H -0.05 0.05 0.10 -0.55 8.28 7.83 2qweA1 THR 139 HA -0.15 0.28 0.74 -0.75 4.39 4.50 2qweA1 THR 139 HB -0.11 0.05 0.15 -0.04 4.32 4.37 2qweA1 THR 139 HG23 -0.13 0.00 -0.15 -0.04 1.22 0.91 2qweA1 ILE 140 H -0.19 0.47 0.22 -0.55 8.25 8.20 2qweA1 ILE 140 HA -0.41 0.08 0.39 -0.75 4.18 3.48 2qweA1 ILE 140 HB -0.23 0.10 0.03 -0.04 1.89 1.74 2qweA1 ILE 140 HG12 -0.46 -0.04 -0.10 -0.04 1.49 0.85 2qweA1 ILE 140 HG13 -0.27 0.19 -0.05 -0.04 1.21 1.04 2qweA1 ILE 140 HG23 -1.41 -0.01 -0.11 -0.04 0.93 -0.65 2qweA1 ILE 140 HD13 -0.28 -0.01 -0.10 -0.04 0.88 0.44 2qweA1 ARG 141 H -0.08 0.09 -0.00 -0.55 8.46 7.92 2qweA1 ARG 141 HA 0.09 0.17 0.63 -0.75 4.34 4.48 2qweA1 ARG 141 HB2 -0.01 -0.08 0.03 -0.04 1.90 1.80 2qweA1 ARG 141 HB3 0.03 -0.03 0.01 -0.04 1.80 1.76 2qweA1 ARG 141 HG2 0.07 0.09 0.07 -0.04 1.67 1.86 2qweA1 ARG 141 HG3 -0.00 0.07 0.02 -0.04 1.67 1.71 2qweA1 ARG 141 HD2 0.10 -0.05 0.10 -0.04 3.22 3.33 2qweA1 ARG 141 HD3 0.29 -0.02 0.02 -0.04 3.22 3.47 2qweA1 GLY 142 H -0.04 -0.03 -0.54 -0.55 8.43 7.28 2qweA1 GLY 142 HA2 0.01 0.06 0.49 -0.51 4.01 4.06 2qweA1 GLY 142 HA3 0.01 -0.07 0.27 -0.51 4.01 3.71 2qweA1 LYS 143 H -0.03 0.12 0.18 -0.55 8.42 8.14 2qweA1 LYS 143 HA -0.02 0.16 0.45 -0.75 4.32 4.15 2qweA1 LYS 143 HB2 -0.21 -0.04 0.14 -0.04 1.87 1.72 2qweA1 LYS 143 HB3 -0.17 0.03 0.09 -0.04 1.79 1.70 2qweA1 LYS 143 HG2 -0.04 0.06 0.08 -0.04 1.46 1.52 2qweA1 LYS 143 HG3 -0.04 -0.01 0.12 -0.04 1.46 1.49 2qweA1 LYS 143 HD2 -0.09 -0.02 0.05 -0.04 1.69 1.59 2qweA1 LYS 143 HD3 -0.09 0.01 0.04 -0.04 1.68 1.60 2qweA1 LYS 143 HE2 -0.03 0.03 0.04 -0.04 2.99 2.98 2qweA1 LYS 143 HE3 -0.02 0.00 0.04 -0.04 2.99 2.97 2qweA1 HIS 144 H -0.00 0.01 -0.27 -0.55 8.41 7.60 2qweA1 HIS 144 HA -0.03 0.14 0.41 -0.75 4.63 4.39 2qweA1 HIS 144 HB2 -0.05 -0.06 -0.00 -0.04 3.26 3.11 2qweA1 HIS 144 HB3 -0.07 0.11 0.09 -0.04 3.20 3.30 2qweA1 HIS 144 HD2 -0.05 -0.08 0.04 -0.04 6.97 6.84 2qweA1 HIS 144 HE1 -0.08 -0.00 -0.00 -0.04 7.75 7.62 2qweA1 SER 145 H 0.06 0.43 -0.68 -0.55 8.46 7.72 2qweA1 SER 145 HA 0.07 0.04 0.39 -0.75 4.49 4.24 2qweA1 SER 145 HB2 0.05 -0.18 0.10 -0.04 3.95 3.87 2qweA1 SER 145 HB3 -0.03 0.18 0.11 -0.04 3.93 4.16 2qweA1 ASN 146 H 0.07 0.35 -0.32 -0.55 8.53 8.09 2qweA1 ASN 146 HA 0.23 0.01 0.29 -0.75 4.76 4.53 2qweA1 ASN 146 HB2 -0.04 0.01 0.13 -0.04 2.88 2.94 2qweA1 ASN 146 HB3 -0.07 0.03 0.15 -0.04 2.79 2.87 2qweA1 ASN 146 HD21 -0.90 -0.03 0.00 -0.04 7.03 6.06 2qweA1 ASN 146 HD22 -0.42 -0.00 0.03 -0.04 7.74 7.31 2qweA1 GLY 147 H 0.17 0.55 0.36 -0.55 8.43 8.97 2qweA1 GLY 147 HA2 0.01 -0.05 0.40 -0.51 4.01 3.86 2qweA1 GLY 147 HA3 0.08 0.19 0.80 -0.51 4.01 4.57 2qweA1 THR 148 H 0.11 0.48 -0.01 -0.55 8.28 8.31 2qweA1 THR 148 HA 0.06 0.11 0.27 -0.75 4.39 4.09 2qweA1 THR 148 HB 0.06 0.09 0.19 -0.04 4.32 4.61 2qweA1 THR 148 HG23 0.08 0.01 -0.03 -0.04 1.22 1.24 2qweA1 ILE 149 H -0.12 0.02 -0.63 -0.55 8.25 6.96 2qweA1 ILE 149 HA -0.06 0.12 0.56 -0.75 4.18 4.04 2qweA1 ILE 149 HB -0.13 -0.04 -0.05 -0.04 1.89 1.62 2qweA1 ILE 149 HG12 -0.08 -0.00 -0.08 -0.04 1.49 1.28 2qweA1 ILE 149 HG13 -0.10 0.12 -0.10 -0.04 1.21 1.09 2qweA1 ILE 149 HG23 -0.34 -0.01 -0.12 -0.04 0.93 0.42 2qweA1 ILE 149 HD13 -0.11 -0.03 -0.12 -0.04 0.88 0.58 2qweA1 HIS 150 H -0.31 0.39 -0.04 -0.55 8.41 7.91 2qweA1 HIS 150 HA -0.02 -0.05 0.34 -0.75 4.63 4.14 2qweA1 HIS 150 HB2 0.02 0.07 0.00 -0.04 3.26 3.32 2qweA1 HIS 150 HB3 -0.03 -0.10 -0.04 -0.04 3.20 2.99 2qweA1 HIS 150 HD2 0.04 0.03 0.09 -0.04 6.97 7.08 2qweA1 HIS 150 HE1 0.01 -0.02 0.00 -0.04 7.75 7.70 2qweA1 ASP 151 H 0.04 0.02 0.16 -0.55 8.40 8.06 2qweA1 ASP 151 HA 0.01 0.24 0.46 -0.75 4.63 4.59 2qweA1 ASP 151 HB2 -0.10 -0.09 0.16 -0.04 2.71 2.64 2qweA1 ASP 151 HB3 -0.08 0.03 0.03 -0.04 2.70 2.64 2qweA1 ARG 152 H -0.14 0.10 -0.02 -0.55 8.46 7.84 2qweA1 ARG 152 HA -0.09 0.24 1.04 -0.75 4.34 4.78 2qweA1 ARG 152 HB2 -0.66 -0.08 0.12 -0.04 1.90 1.24 2qweA1 ARG 152 HB3 -1.79 0.03 -0.00 -0.04 1.80 -0.01 2qweA1 ARG 152 HG2 -0.86 0.20 -0.19 -0.04 1.67 0.78 2qweA1 ARG 152 HG3 -0.49 -0.14 -0.30 -0.04 1.67 0.70 2qweA1 ARG 152 HD2 -2.69 0.01 -0.09 -0.04 3.22 0.42 2qweA1 ARG 152 HD3 -1.13 0.06 -0.08 -0.04 3.22 2.02 2qweA1 SER 153 H 0.09 0.35 0.17 -0.55 8.46 8.52 2qweA1 SER 153 HA -0.10 0.16 0.73 -0.75 4.49 4.53 2qweA1 SER 153 HB2 -0.14 -0.03 0.10 -0.04 3.95 3.85 2qweA1 SER 153 HB3 0.04 0.12 -0.20 -0.04 3.93 3.84 2qweA1 GLN 154 H -0.54 0.18 0.12 -0.55 8.47 7.69 2qweA1 GLN 154 HA -0.09 0.12 0.46 -0.75 4.36 4.09 2qweA1 GLN 154 HB2 -0.58 0.02 0.07 -0.04 2.15 1.62 2qweA1 GLN 154 HB3 -0.16 0.04 0.13 -0.04 2.02 2.00 2qweA1 GLN 154 HG2 -0.06 0.02 0.01 -0.04 2.40 2.33 2qweA1 GLN 154 HG3 -0.05 -0.01 -0.05 -0.04 2.39 2.24 2qweA1 GLN 154 HE21 -0.02 0.01 0.00 -0.04 6.97 6.92 2qweA1 GLN 154 HE22 -0.02 0.00 -0.01 -0.04 7.69 7.62 2qweA1 TYR 155 H -0.50 -0.00 -0.52 -0.55 8.29 6.71 2qweA1 TYR 155 HA 0.01 0.20 0.67 -0.75 4.56 4.69 2qweA1 TYR 155 HB2 0.02 0.16 -0.11 -0.04 3.06 3.09 2qweA1 TYR 155 HB3 -0.02 0.03 0.07 -0.04 2.98 3.02 2qweA1 TYR 155 HD2 0.01 0.11 -0.12 -0.04 7.15 7.11 2qweA1 TYR 155 HE2 0.02 0.02 -0.04 -0.04 6.85 6.81 2qweA1 ARG 156 H 0.04 0.15 -0.33 -0.55 8.46 7.76 2qweA1 ARG 156 HA 0.07 0.25 0.62 -0.75 4.34 4.52 2qweA1 ARG 156 HB2 0.15 -0.08 -0.08 -0.04 1.90 1.86 2qweA1 ARG 156 HB3 0.11 0.10 0.10 -0.04 1.80 2.06 2qweA1 ARG 156 HG2 0.10 0.04 -0.09 -0.04 1.67 1.67 2qweA1 ARG 156 HG3 0.11 -0.27 -0.05 -0.04 1.67 1.42 2qweA1 ARG 156 HD2 0.10 0.02 -0.14 -0.04 3.22 3.16 2qweA1 ARG 156 HD3 0.19 -0.02 0.09 -0.04 3.22 3.43 2qweA1 ALA 157 H 0.03 0.34 0.27 -0.55 8.40 8.50 2qweA1 ALA 157 HA -0.02 -0.08 0.77 -0.75 4.34 4.25 2qweA1 ALA 157 HB3 -0.03 0.03 -0.08 -0.04 1.41 1.29 2qweA1 LEU 158 H -0.05 0.49 0.26 -0.55 8.37 8.52 2qweA1 LEU 158 HA 0.05 0.26 0.80 -0.75 4.35 4.70 2qweA1 LEU 158 HB2 0.03 0.01 -0.02 -0.04 1.64 1.62 2qweA1 LEU 158 HB3 -0.06 -0.12 0.12 -0.04 1.64 1.55 2qweA1 LEU 158 HG 0.07 -0.02 -0.31 -0.04 1.64 1.34 2qweA1 LEU 158 HD13 0.14 0.04 -0.11 -0.04 0.93 0.95 2qweA1 LEU 158 HD23 0.10 -0.02 -0.17 -0.04 0.89 0.75 2qweA1 ILE 159 H 0.07 0.69 0.43 -0.55 8.25 8.89 2qweA1 ILE 159 HA -0.04 0.26 1.03 -0.75 4.18 4.68 2qweA1 ILE 159 HB 0.08 -0.00 -0.10 -0.04 1.89 1.83 2qweA1 ILE 159 HG12 0.05 0.04 -0.03 -0.04 1.49 1.50 2qweA1 ILE 159 HG13 0.34 -0.07 -0.08 -0.04 1.21 1.36 2qweA1 ILE 159 HG23 -0.04 -0.01 -0.34 -0.04 0.93 0.49 2qweA1 ILE 159 HD13 -0.21 -0.01 -0.21 -0.04 0.88 0.41 2qweA1 SER 160 H -0.07 0.61 0.34 -0.55 8.46 8.79 2qweA1 SER 160 HA -0.65 0.31 0.94 -0.75 4.49 4.33 2qweA1 SER 160 HB2 -1.25 0.05 0.01 -0.04 3.95 2.72 2qweA1 SER 160 HB3 -1.12 -0.07 -0.12 -0.04 3.93 2.58 2qweA1 TRP 161 H -0.73 0.61 0.28 -0.55 7.97 7.58 2qweA1 TRP 161 HA -0.16 0.20 0.65 -0.75 4.62 4.56 2qweA1 TRP 161 HB2 -0.11 0.08 0.01 -0.04 3.23 3.16 2qweA1 TRP 161 HB3 -0.13 -0.01 -0.28 -0.04 3.23 2.76 2qweA1 TRP 161 HD1 -0.09 0.09 -0.47 -0.04 7.22 6.72 2qweA1 TRP 161 HE1 0.18 0.26 -0.14 -0.04 10.20 10.46 2qweA1 TRP 161 HE3 -0.17 -0.07 -0.61 -0.04 7.59 6.69 2qweA1 TRP 161 HZ2 0.01 -0.06 -0.15 -0.04 7.44 7.20 2qweA1 TRP 161 HZ3 -0.14 0.04 -0.36 -0.04 7.13 6.63 2qweA1 TRP 161 HH2 -0.11 0.04 -0.40 -0.04 7.19 6.68 2qweA1 PRO 162 HA -0.20 0.01 0.46 -0.51 4.44 4.20 2qweA1 PRO 162 HB2 -0.05 0.02 0.05 -0.04 2.28 2.26 2qweA1 PRO 162 HB3 -0.10 0.04 0.11 -0.04 2.02 2.03 2qweA1 PRO 162 HG2 -0.01 0.04 0.10 -0.04 2.03 2.12 2qweA1 PRO 162 HG3 -0.05 0.03 0.09 -0.04 2.03 2.06 2qweA1 PRO 162 HD2 0.14 0.09 0.17 -0.04 3.68 4.05 2qweA1 PRO 162 HD3 0.07 0.27 0.27 -0.04 3.65 4.21 2qweA1 LEU 163 H -0.32 0.22 0.30 -0.55 8.37 8.03 2qweA1 LEU 163 HA -1.14 -0.08 0.39 -0.75 4.35 2.76 2qweA1 LEU 163 HB2 -0.34 0.30 0.19 -0.04 1.64 1.75 2qweA1 LEU 163 HB3 -0.34 -0.00 0.14 -0.04 1.64 1.40 2qweA1 LEU 163 HG -0.64 -0.01 -0.15 -0.04 1.64 0.80 2qweA1 LEU 163 HD13 -0.30 -0.03 -0.21 -0.04 0.93 0.35 2qweA1 LEU 163 HD23 -0.52 0.01 -0.07 -0.04 0.89 0.27 2qweA1 SER 164 H -2.10 0.06 0.12 -0.55 8.46 5.99 2qweA1 SER 164 HA -0.14 -0.12 0.15 -0.75 4.49 3.62 2qweA1 SER 164 HB2 -0.23 0.23 -0.23 -0.04 3.95 3.68 2qweA1 SER 164 HB3 -0.08 0.12 0.15 -0.04 3.93 4.08 2qweA1 SER 165 H -0.11 0.46 -0.47 -0.55 8.46 7.80 2qweA1 SER 165 HA 0.05 0.10 0.66 -0.75 4.49 4.55 2qweA1 SER 165 HB2 0.16 0.15 0.01 -0.04 3.95 4.22 2qweA1 SER 165 HB3 0.12 0.07 0.05 -0.04 3.93 4.12 2qweA1 PRO 166 HA 0.04 0.10 0.69 -0.51 4.44 4.76 2qweA1 PRO 166 HB2 -0.16 0.01 -0.09 -0.04 2.28 2.01 2qweA1 PRO 166 HB3 -0.02 0.07 0.01 -0.04 2.02 2.04 2qweA1 PRO 166 HG2 -0.08 -0.07 -0.08 -0.04 2.03 1.76 2qweA1 PRO 166 HG3 -0.03 0.04 -0.02 -0.04 2.03 1.98 2qweA1 PRO 166 HD2 0.01 0.04 0.19 -0.04 3.68 3.88 2qweA1 PRO 166 HD3 0.04 0.23 0.12 -0.04 3.65 4.00 2qweA1 PRO 167 HA -1.33 0.11 0.48 -0.51 4.44 3.19 2qweA1 PRO 167 HB2 -1.01 0.02 -0.04 -0.04 2.28 1.21 2qweA1 PRO 167 HB3 -3.50 0.05 -0.11 -0.04 2.02 -1.58 2qweA1 PRO 167 HG2 -0.56 0.08 0.11 -0.04 2.03 1.61 2qweA1 PRO 167 HG3 -0.73 0.05 -0.04 -0.04 2.03 1.27 2qweA1 PRO 167 HD2 -0.31 0.02 0.16 -0.04 3.68 3.51 2qweA1 PRO 167 HD3 -0.47 0.15 0.04 -0.04 3.65 3.33 2qweA1 THR 168 H -0.34 0.25 0.03 -0.55 8.28 7.68 2qweA1 THR 168 HA -0.30 0.19 1.01 -0.75 4.39 4.54 2qweA1 THR 168 HB -0.21 0.06 0.09 -0.04 4.32 4.23 2qweA1 THR 168 HG23 -0.13 0.09 -0.22 -0.04 1.22 0.92 2qweA1 VAL 169 H -0.46 0.60 0.27 -0.55 8.24 8.10 2qweA1 VAL 169 HA -0.28 0.09 0.39 -0.75 4.13 3.57 2qweA1 VAL 169 HB -1.20 -0.04 0.15 -0.04 2.12 0.99 2qweA1 VAL 169 HG13 -0.24 0.01 -0.07 -0.04 0.97 0.63 2qweA1 VAL 169 HG23 -0.29 0.03 -0.06 -0.04 0.95 0.59 2qweA1 TYR 69 H -0.56 0.01 -0.20 -0.55 8.29 6.99 2qweA1 TYR 69 HA -0.05 0.22 0.50 -0.75 4.56 4.48 2qweA1 TYR 69 HB2 -0.05 0.00 -0.03 -0.04 3.06 2.94 2qweA1 TYR 69 HB3 -0.04 0.05 0.07 -0.04 2.98 3.02 2qweA1 TYR 69 HD2 -0.04 0.06 -0.06 -0.04 7.15 7.07 2qweA1 TYR 69 HE2 -0.04 -0.00 0.00 -0.04 6.85 6.77 2qweA1 ASN 170 H -0.06 0.06 -0.22 -0.55 8.53 7.76 2qweA1 ASN 170 HA 0.02 0.25 0.92 -0.75 4.76 5.19 2qweA1 ASN 170 HB2 0.03 0.01 0.16 -0.04 2.88 3.05 2qweA1 ASN 170 HB3 0.03 -0.05 -0.05 -0.04 2.79 2.68 2qweA1 ASN 170 HD21 0.02 0.43 0.04 -0.04 7.03 7.48 2qweA1 ASN 170 HD22 0.07 -0.04 0.03 -0.04 7.74 7.76 2qweA1 SER 171 H -0.07 0.25 -0.15 -0.55 8.46 7.93 2qweA1 SER 171 HA 0.08 0.24 0.89 -0.75 4.49 4.94 2qweA1 SER 171 HB2 -0.12 0.05 0.02 -0.04 3.95 3.86 2qweA1 SER 171 HB3 -0.05 -0.04 -0.13 -0.04 3.93 3.67 2qweA1 ARG 172 H 0.02 0.75 0.34 -0.55 8.46 9.02 2qweA1 ARG 172 HA -0.04 0.13 0.80 -0.75 4.34 4.48 2qweA1 ARG 172 HB2 -0.04 0.03 -0.03 -0.04 1.90 1.81 2qweA1 ARG 172 HB3 -0.08 -0.04 0.12 -0.04 1.80 1.75 2qweA1 ARG 172 HG2 -0.08 0.15 -0.27 -0.04 1.67 1.43 2qweA1 ARG 172 HG3 -0.05 -0.01 -0.05 -0.04 1.67 1.52 2qweA1 ARG 172 HD2 -0.10 -0.07 -0.16 -0.04 3.22 2.85 2qweA1 ARG 172 HD3 -0.06 0.01 -0.15 -0.04 3.22 2.98 2qweA1 VAL 173 H -0.07 0.17 0.08 -0.55 8.24 7.87 2qweA1 VAL 173 HA -0.09 0.18 0.73 -0.75 4.13 4.20 2qweA1 VAL 173 HB -0.11 -0.01 0.05 -0.04 2.12 2.01 2qweA1 VAL 173 HG13 -0.13 -0.00 -0.19 -0.04 0.97 0.60 2qweA1 VAL 173 HG23 -0.06 0.01 -0.08 -0.04 0.95 0.78 2qweA1 GLU 174 H -0.14 0.73 0.29 -0.55 8.60 8.93 2qweA1 GLU 174 HA -0.26 0.11 0.68 -0.75 4.29 4.08 2qweA1 GLU 174 HB2 -0.10 0.00 -0.05 -0.04 2.09 1.90 2qweA1 GLU 174 HB3 -0.13 -0.08 -0.08 -0.04 1.99 1.66 2qweA1 GLU 174 HG2 -0.10 0.10 -0.23 -0.04 2.34 2.07 2qweA1 GLU 174 HG3 0.08 -0.04 -0.24 -0.04 2.34 2.10 2qweA1 CYS 175 H -0.26 0.38 0.20 -0.55 8.50 8.27 2qweA1 CYS 175 HA -0.70 0.10 0.32 -0.75 4.58 3.54 2qweA1 CYS 175 HB2 -0.25 0.02 0.03 -0.04 2.97 2.73 2qweA1 CYS 175 HB3 -1.52 0.17 0.02 -0.04 2.97 1.60 2qweA1 ILE 176 H -0.07 0.18 0.11 -0.55 8.25 7.92 2qweA1 ILE 176 HA -0.06 0.14 0.86 -0.75 4.18 4.38 2qweA1 ILE 176 HB 0.02 -0.04 0.10 -0.04 1.89 1.93 2qweA1 ILE 176 HG12 -0.03 -0.09 -0.04 -0.04 1.49 1.28 2qweA1 ILE 176 HG13 0.02 0.02 -0.02 -0.04 1.21 1.19 2qweA1 ILE 176 HG23 -0.01 0.04 -0.07 -0.04 0.93 0.85 2qweA1 ILE 176 HD13 -0.04 0.03 -0.15 -0.04 0.88 0.69 2qweA1 GLY 177 H -0.04 0.51 0.14 -0.55 8.43 8.49 2qweA1 GLY 177 HA2 -0.27 -0.02 0.35 -0.51 4.01 3.57 2qweA1 GLY 177 HA3 -0.25 0.07 0.31 -0.51 4.01 3.63 2qweA1 TRP 178 H -0.76 0.65 0.36 -0.55 7.97 7.67 2qweA1 TRP 178 HA 0.02 0.23 0.96 -0.75 4.62 5.07 2qweA1 TRP 178 HB2 0.01 0.14 0.27 -0.04 3.23 3.61 2qweA1 TRP 178 HB3 -0.01 -0.04 0.13 -0.04 3.23 3.27 2qweA1 TRP 178 HD1 -0.04 0.09 -0.01 -0.04 7.22 7.21 2qweA1 TRP 178 HE1 -0.04 0.07 0.06 -0.04 10.20 10.25 2qweA1 TRP 178 HE3 0.01 0.02 -0.41 -0.04 7.59 7.17 2qweA1 TRP 178 HZ2 -0.04 0.02 -0.39 -0.04 7.44 6.99 2qweA1 TRP 178 HZ3 -0.01 0.13 -0.06 -0.04 7.13 7.15 2qweA1 TRP 178 HH2 -0.05 -0.10 -0.13 -0.04 7.19 6.86 2qweA1 SER 179 H -0.05 0.23 0.04 -0.55 8.46 8.13 2qweA1 SER 179 HA 0.18 0.14 0.54 -0.75 4.49 4.60 2qweA1 SER 179 HB2 0.47 0.21 0.03 -0.04 3.95 4.62 2qweA1 SER 179 HB3 0.03 -0.04 0.04 -0.04 3.93 3.93 2qweA1 SER 180 H 0.07 0.26 0.16 -0.55 8.46 8.40 2qweA1 SER 180 HA -0.02 0.20 0.73 -0.75 4.49 4.65 2qweA1 SER 180 HB2 0.05 0.17 0.18 -0.04 3.95 4.31 2qweA1 SER 180 HB3 0.05 -0.06 -0.34 -0.04 3.93 3.54 2qweA1 THR 181 H -0.02 0.59 0.38 -0.55 8.28 8.68 2qweA1 THR 181 HA -0.25 0.22 0.50 -0.75 4.39 4.10 2qweA1 THR 181 HB -0.19 -0.10 0.01 -0.04 4.32 3.99 2qweA1 THR 181 HG23 -0.14 -0.01 -0.16 -0.04 1.22 0.86 2qweA1 SER 182 H -0.09 0.32 0.20 -0.55 8.46 8.35 2qweA1 SER 182 HA 0.01 0.28 0.71 -0.75 4.49 4.74 2qweA1 SER 182 HB2 0.06 0.06 -0.29 -0.04 3.95 3.75 2qweA1 SER 182 HB3 -0.12 -0.03 -0.14 -0.04 3.93 3.60 2qweA1 CYS 183 H 0.04 0.67 0.35 -0.55 8.50 9.01 2qweA1 CYS 183 HA 0.10 0.07 0.39 -0.75 4.58 4.39 2qweA1 CYS 183 HB2 0.13 0.05 -0.05 -0.04 2.97 3.06 2qweA1 CYS 183 HB3 0.07 0.26 0.21 -0.04 2.97 3.46 2qweA1 HIS 184 H 0.33 0.27 0.20 -0.55 8.41 8.67 2qweA1 HIS 184 HA 0.09 0.14 0.86 -0.75 4.63 4.96 2qweA1 HIS 184 HB2 -0.05 0.08 0.08 -0.04 3.26 3.34 2qweA1 HIS 184 HB3 -0.07 0.06 0.15 -0.04 3.20 3.29 2qweA1 HIS 184 HD2 -0.13 0.01 -0.13 -0.04 6.97 6.67 2qweA1 HIS 184 HE1 -0.12 0.33 -0.98 -0.04 7.75 6.93 2qweA1 ASP 185 H 0.03 0.61 0.28 -0.55 8.40 8.77 2qweA1 ASP 185 HA 0.32 0.22 0.82 -0.75 4.63 5.23 2qweA1 ASP 185 HB2 0.21 -0.09 0.13 -0.04 2.71 2.92 2qweA1 ASP 185 HB3 0.20 0.08 -0.03 -0.04 2.70 2.90 2qweA1 GLY 186 H 0.90 0.10 -0.30 -0.55 8.43 8.58 2qweA1 GLY 186 HA2 0.64 0.04 0.27 -0.51 4.01 4.45 2qweA1 GLY 186 HA3 0.53 0.14 0.87 -0.51 4.01 5.04 2qweA1 LYS 187 H 0.25 -0.08 -0.37 -0.55 8.42 7.67 2qweA1 LYS 187 HA 0.05 0.41 0.69 -0.75 4.32 4.71 2qweA1 LYS 187 HB2 0.09 -0.16 0.03 -0.04 1.87 1.80 2qweA1 LYS 187 HB3 -0.05 0.04 -0.05 -0.04 1.79 1.69 2qweA1 LYS 187 HG2 -0.20 0.28 -0.45 -0.04 1.46 1.05 2qweA1 LYS 187 HG3 -0.40 -0.11 -0.44 -0.04 1.46 0.47 2qweA1 LYS 187 HD2 -1.08 -0.08 -0.08 -0.04 1.69 0.40 2qweA1 LYS 187 HD3 -0.28 0.02 -0.07 -0.04 1.68 1.31 2qweA1 LYS 187 HE2 -0.34 0.34 0.02 -0.04 2.99 2.97 2qweA1 LYS 187 HE3 -0.97 -0.22 -0.08 -0.04 2.99 1.69 2qweA1 THR 188 H -0.13 0.04 0.14 -0.55 8.28 7.79 2qweA1 THR 188 HA -0.43 0.21 0.64 -0.75 4.39 4.05 2qweA1 THR 188 HB -0.22 0.15 -0.29 -0.04 4.32 3.92 2qweA1 THR 188 HG23 -0.86 0.01 -0.13 -0.04 1.22 0.20 2qweA1 ARG 189 H -0.31 0.17 0.18 -0.55 8.46 7.95 2qweA1 ARG 189 HA -0.15 0.23 1.20 -0.75 4.34 4.87 2qweA1 ARG 189 HB2 0.04 -0.02 -0.09 -0.04 1.90 1.79 2qweA1 ARG 189 HB3 -0.03 -0.02 0.04 -0.04 1.80 1.74 2qweA1 ARG 189 HG2 0.04 -0.02 -0.48 -0.04 1.67 1.17 2qweA1 ARG 189 HG3 0.06 0.07 -0.16 -0.04 1.67 1.60 2qweA1 ARG 189 HD2 0.10 0.01 -0.18 -0.04 3.22 3.11 2qweA1 ARG 189 HD3 0.13 0.02 -0.22 -0.04 3.22 3.12 2qweA1 MET 190 H 0.08 0.76 0.40 -0.55 8.47 9.16 2qweA1 MET 190 HA 0.20 0.36 1.10 -0.75 4.52 5.43 2qweA1 MET 190 HB2 0.29 -0.10 0.02 -0.04 2.15 2.32 2qweA1 MET 190 HB3 0.10 -0.01 0.13 -0.04 2.03 2.20 2qweA1 MET 190 HG2 -0.03 0.00 -0.29 -0.04 2.63 2.27 2qweA1 MET 190 HG3 0.03 0.13 0.01 -0.04 2.56 2.68 2qweA1 MET 190 HE3 0.02 0.02 -0.18 -0.04 2.10 1.92 2qweA1 SER 191 H 0.16 0.58 0.26 -0.55 8.46 8.91 2qweA1 SER 191 HA 0.03 0.18 0.96 -0.75 4.49 4.91 2qweA1 SER 191 HB2 -0.01 0.01 -0.03 -0.04 3.95 3.88 2qweA1 SER 191 HB3 -0.03 0.04 -0.06 -0.04 3.93 3.84 2qweA1 ILE 192 H 0.01 0.73 0.31 -0.55 8.25 8.75 2qweA1 ILE 192 HA 0.10 0.36 1.09 -0.75 4.18 4.98 2qweA1 ILE 192 HB -0.04 -0.10 0.04 -0.04 1.89 1.75 2qweA1 ILE 192 HG12 -0.13 0.04 -0.13 -0.04 1.49 1.23 2qweA1 ILE 192 HG13 -0.09 -0.09 -0.50 -0.04 1.21 0.49 2qweA1 ILE 192 HG23 0.13 0.00 -0.26 -0.04 0.93 0.76 2qweA1 ILE 192 HD13 -0.21 -0.00 -0.19 -0.04 0.88 0.43 2qweA1 CYS 193 H 0.09 0.53 0.29 -0.55 8.50 8.86 2qweA1 CYS 193 HA -0.06 0.28 0.98 -0.75 4.58 5.02 2qweA1 CYS 193 HB2 -0.01 -0.03 -0.04 -0.04 2.97 2.85 2qweA1 CYS 193 HB3 -0.11 0.16 -0.44 -0.04 2.97 2.54 2qweA1 ILE 194 H -0.27 0.50 0.29 -0.55 8.25 8.22 2qweA1 ILE 194 HA -0.28 0.33 1.07 -0.75 4.18 4.54 2qweA1 ILE 194 HB -0.54 -0.03 0.07 -0.04 1.89 1.34 2qweA1 ILE 194 HG12 -0.04 -0.03 -0.28 -0.04 1.49 1.10 2qweA1 ILE 194 HG13 -0.04 -0.07 -0.36 -0.04 1.21 0.69 2qweA1 ILE 194 HG23 -0.58 0.04 -0.27 -0.04 0.93 0.08 2qweA1 ILE 194 HD13 0.11 -0.02 -0.42 -0.04 0.88 0.50 2qweA1 SER 195 H -0.41 0.58 0.42 -0.55 8.46 8.51 2qweA1 SER 195 HA -1.45 0.09 0.74 -0.75 4.49 3.12 2qweA1 SER 195 HB2 -0.16 -0.04 0.11 -0.04 3.95 3.82 2qweA1 SER 195 HB3 -0.29 0.13 -0.08 -0.04 3.93 3.64 2qweA1 GLY 196 H 0.36 0.16 0.10 -0.55 8.43 8.50 2qweA1 GLY 196 HA2 0.11 0.04 0.28 -0.51 4.01 3.94 2qweA1 GLY 196 HA3 0.15 0.19 0.84 -0.51 4.01 4.68 2qweA1 PRO 197 HA 0.03 0.14 0.59 -0.51 4.44 4.69 2qweA1 PRO 197 HB2 0.01 -0.05 0.02 -0.04 2.28 2.21 2qweA1 PRO 197 HB3 0.02 0.09 0.09 -0.04 2.02 2.18 2qweA1 PRO 197 HG2 0.04 -0.16 -0.11 -0.04 2.03 1.75 2qweA1 PRO 197 HG3 0.02 0.12 0.00 -0.04 2.03 2.13 2qweA1 PRO 197 HD2 0.07 0.30 0.04 -0.04 3.68 4.05 2qweA1 PRO 197 HD3 0.06 0.15 0.09 -0.04 3.65 3.91 2qweA1 ASN 198 H -0.05 0.19 0.11 -0.55 8.53 8.23 2qweA1 ASN 198 HA -0.05 0.08 0.31 -0.75 4.76 4.35 2qweA1 ASN 198 HB2 -0.06 0.00 0.11 -0.04 2.88 2.90 2qweA1 ASN 198 HB3 -0.07 0.03 0.03 -0.04 2.79 2.74 2qweA1 ASN 198 HD21 -0.13 0.05 0.03 -0.04 7.03 6.94 2qweA1 ASN 198 HD22 -0.09 0.02 0.03 -0.04 7.74 7.66 2qweA1 ASN 199 H -0.01 0.07 -0.23 -0.55 8.53 7.81 2qweA1 ASN 199 HA -0.02 0.32 0.61 -0.75 4.76 4.91 2qweA1 ASN 199 HB2 -0.01 0.07 0.19 -0.04 2.88 3.08 2qweA1 ASN 199 HB3 -0.02 -0.01 0.06 -0.04 2.79 2.79 2qweA1 ASN 199 HD21 -0.01 -0.01 -0.03 -0.04 7.03 6.95 2qweA1 ASN 199 HD22 -0.01 0.03 0.01 -0.04 7.74 7.74 2qweA1 ASN 200 H 0.03 0.41 -0.44 -0.55 8.53 7.98 2qweA1 ASN 200 HA -0.01 0.15 0.68 -0.75 4.76 4.83 2qweA1 ASN 200 HB2 0.01 -0.12 -0.25 -0.04 2.88 2.48 2qweA1 ASN 200 HB3 0.02 -0.00 0.17 -0.04 2.79 2.93 2qweA1 ASN 200 HD21 0.00 0.00 0.00 -0.04 7.03 7.00 2qweA1 ASN 200 HD22 0.01 -0.05 -0.03 -0.04 7.74 7.62 2qweA1 ALA 201 H 0.03 0.00 -0.01 -0.55 8.40 7.87 2qweA1 ALA 201 HA 0.06 0.22 0.76 -0.75 4.34 4.63 2qweA1 ALA 201 HB3 0.16 -0.02 -0.02 -0.04 1.41 1.48 2qweA1 SER 202 H -0.14 0.66 0.44 -0.55 8.46 8.88 2qweA1 SER 202 HA -0.10 0.11 0.75 -0.75 4.49 4.50 2qweA1 SER 202 HB2 -0.06 0.04 -0.03 -0.04 3.95 3.86 2qweA1 SER 202 HB3 -0.05 0.01 -0.06 -0.04 3.93 3.79 2qweA1 ALA 203 H -0.10 0.62 0.30 -0.55 8.40 8.68 2qweA1 ALA 203 HA -0.08 0.27 0.93 -0.75 4.34 4.71 2qweA1 ALA 203 HB3 -0.01 -0.02 -0.07 -0.04 1.41 1.26 2qweA1 VAL 204 H 0.03 0.64 0.31 -0.55 8.24 8.67 2qweA1 VAL 204 HA -0.02 0.26 0.95 -0.75 4.13 4.56 2qweA1 VAL 204 HB -0.05 0.02 0.17 -0.04 2.12 2.21 2qweA1 VAL 204 HG13 0.07 0.00 -0.04 -0.04 0.97 0.95 2qweA1 VAL 204 HG23 -0.11 -0.00 -0.06 -0.04 0.95 0.73 2qweA1 ILE 205 H -0.04 0.78 0.26 -0.55 8.25 8.70 2qweA1 ILE 205 HA 0.05 0.16 0.94 -0.75 4.18 4.57 2qweA1 ILE 205 HB -0.09 -0.02 0.22 -0.04 1.89 1.96 2qweA1 ILE 205 HG12 -0.73 0.00 -0.15 -0.04 1.49 0.57 2qweA1 ILE 205 HG13 -0.20 -0.02 -0.15 -0.04 1.21 0.80 2qweA1 ILE 205 HG23 -0.31 -0.01 -0.13 -0.04 0.93 0.43 2qweA1 ILE 205 HD13 0.01 -0.03 -0.34 -0.04 0.88 0.48 2qweA1 TRP 206 H 0.35 0.78 0.39 -0.55 7.97 8.94 2qweA1 TRP 206 HA 0.02 0.27 0.92 -0.75 4.62 5.08 2qweA1 TRP 206 HB2 -0.00 -0.04 0.11 -0.04 3.23 3.25 2qweA1 TRP 206 HB3 0.00 -0.08 -0.15 -0.04 3.23 2.96 2qweA1 TRP 206 HD1 -0.03 0.15 -0.21 -0.04 7.22 7.09 2qweA1 TRP 206 HE1 -0.03 -0.03 -0.03 -0.04 10.20 10.07 2qweA1 TRP 206 HE3 -0.00 -0.14 -0.73 -0.04 7.59 6.68 2qweA1 TRP 206 HZ2 -0.02 -0.06 -0.02 -0.04 7.44 7.31 2qweA1 TRP 206 HZ3 -0.01 0.16 -0.06 -0.04 7.13 7.18 2qweA1 TRP 206 HH2 -0.01 -0.02 -0.03 -0.04 7.19 7.08 2qweA1 TYR 207 H 0.21 0.75 0.26 -0.55 8.29 8.96 2qweA1 TYR 207 HA 0.07 0.26 0.91 -0.75 4.56 5.04 2qweA1 TYR 207 HB2 0.02 -0.04 -0.34 -0.04 3.06 2.66 2qweA1 TYR 207 HB3 0.03 0.11 -0.08 -0.04 2.98 3.00 2qweA1 TYR 207 HD2 0.03 0.07 -0.18 -0.04 7.15 7.03 2qweA1 TYR 207 HE2 0.07 0.03 -0.12 -0.04 6.85 6.79 2qweA1 ASN 208 H -0.38 0.48 0.23 -0.55 8.53 8.32 2qweA1 ASN 208 HA -0.21 -0.05 0.37 -0.75 4.76 4.12 2qweA1 ASN 208 HB2 -0.42 -0.08 -0.15 -0.04 2.88 2.19 2qweA1 ASN 208 HB3 -0.07 0.23 0.12 -0.04 2.79 3.03 2qweA1 ASN 208 HD21 -0.03 0.00 0.02 -0.04 7.03 6.98 2qweA1 ASN 208 HD22 -0.01 0.03 0.01 -0.04 7.74 7.72 2qweA1 ARG 209 H 0.07 0.04 -0.24 -0.55 8.46 7.77 2qweA1 ARG 209 HA 0.24 0.01 0.15 -0.75 4.34 3.99 2qweA1 ARG 209 HB2 0.07 0.17 -0.05 -0.04 1.90 2.04 2qweA1 ARG 209 HB3 0.10 0.03 0.16 -0.04 1.80 2.05 2qweA1 ARG 209 HG2 0.02 0.00 -0.05 -0.04 1.67 1.60 2qweA1 ARG 209 HG3 -0.00 -0.13 -0.28 -0.04 1.67 1.22 2qweA1 ARG 209 HD2 -0.00 -0.00 -0.08 -0.04 3.22 3.09 2qweA1 ARG 209 HD3 0.00 0.05 -0.03 -0.04 3.22 3.20 2qweA1 ARG 210 H 0.21 0.19 -0.36 -0.55 8.46 7.95 2qweA1 ARG 210 HA 0.04 0.19 0.82 -0.75 4.34 4.64 2qweA1 ARG 210 HB2 0.02 0.06 -0.02 -0.04 1.90 1.92 2qweA1 ARG 210 HB3 -0.07 0.07 -0.00 -0.04 1.80 1.76 2qweA1 ARG 210 HG2 0.05 0.02 -0.09 -0.04 1.67 1.61 2qweA1 ARG 210 HG3 0.06 0.15 -0.26 -0.04 1.67 1.58 2qweA1 ARG 210 HD2 0.03 -0.01 -0.02 -0.04 3.22 3.17 2qweA1 ARG 210 HD3 -0.00 -0.01 -0.02 -0.04 3.22 3.15 2qweA1 PRO 211 HA -0.97 0.07 0.71 -0.51 4.44 3.74 2qweA1 PRO 211 HB2 -0.57 0.04 -0.06 -0.04 2.28 1.65 2qweA1 PRO 211 HB3 -1.51 -0.00 0.04 -0.04 2.02 0.50 2qweA1 PRO 211 HG2 -0.39 0.04 0.14 -0.04 2.03 1.78 2qweA1 PRO 211 HG3 -0.56 0.02 0.07 -0.04 2.03 1.52 2qweA1 PRO 211 HD2 -0.37 0.10 0.24 -0.04 3.68 3.62 2qweA1 PRO 211 HD3 -1.45 0.14 0.11 -0.04 3.65 2.42 2qweA1 VAL 212 H -0.24 0.62 0.47 -0.55 8.24 8.54 2qweA1 VAL 212 HA -0.10 0.18 0.99 -0.75 4.13 4.45 2qweA1 VAL 212 HB -0.02 0.01 0.10 -0.04 2.12 2.17 2qweA1 VAL 212 HG13 -0.00 0.02 -0.14 -0.04 0.97 0.81 2qweA1 VAL 212 HG23 0.04 0.02 -0.16 -0.04 0.95 0.81 2qweA1 THR 213 H -0.09 0.38 0.38 -0.55 8.28 8.40 2qweA1 THR 213 HA -0.02 0.19 0.99 -0.75 4.39 4.80 2qweA1 THR 213 HB 0.05 -0.05 0.10 -0.04 4.32 4.38 2qweA1 THR 213 HG23 0.10 -0.02 -0.04 -0.04 1.22 1.22 2qweA1 GLU 214 H -0.01 0.27 0.22 -0.55 8.60 8.53 2qweA1 GLU 214 HA -0.04 0.31 0.98 -0.75 4.29 4.79 2qweA1 GLU 214 HB2 -0.03 -0.04 0.05 -0.04 2.09 2.04 2qweA1 GLU 214 HB3 -0.04 0.05 0.07 -0.04 1.99 2.03 2qweA1 GLU 214 HG2 -0.06 -0.00 -0.07 -0.04 2.34 2.16 2qweA1 GLU 214 HG3 -0.08 0.06 -0.12 -0.04 2.34 2.16 2qweA1 ILE 215 H -0.06 0.63 0.27 -0.55 8.25 8.54 2qweA1 ILE 215 HA -0.02 0.15 0.85 -0.75 4.18 4.41 2qweA1 ILE 215 HB -0.21 -0.09 0.05 -0.04 1.89 1.60 2qweA1 ILE 215 HG12 -0.09 0.07 -0.12 -0.04 1.49 1.32 2qweA1 ILE 215 HG13 -0.06 -0.08 -0.53 -0.04 1.21 0.50 2qweA1 ILE 215 HG23 -0.09 0.04 -0.15 -0.04 0.93 0.68 2qweA1 ILE 215 HD13 -0.63 -0.01 -0.17 -0.04 0.88 0.03 2qweA1 ASN 216 H 0.02 0.15 0.09 -0.55 8.53 8.23 2qweA1 ASN 216 HA -0.04 0.11 0.73 -0.75 4.76 4.82 2qweA1 ASN 216 HB2 0.01 -0.04 0.07 -0.04 2.88 2.87 2qweA1 ASN 216 HB3 0.03 0.03 0.05 -0.04 2.79 2.87 2qweA1 ASN 216 HD21 0.00 -0.03 0.02 -0.04 7.03 6.98 2qweA1 ASN 216 HD22 0.02 0.01 -0.01 -0.04 7.74 7.72 2qweA1 THR 217 H -0.07 0.50 0.26 -0.55 8.28 8.42 2qweA1 THR 217 HA -0.42 -0.03 0.39 -0.75 4.39 3.58 2qweA1 THR 217 HB -0.14 0.10 0.11 -0.04 4.32 4.34 2qweA1 THR 217 HG23 -0.05 0.05 -0.02 -0.04 1.22 1.16 2qweA1 TRP 218 H -0.84 0.05 0.18 -0.55 7.97 6.81 2qweA1 TRP 218 HA -0.05 0.29 0.95 -0.75 4.62 5.06 2qweA1 TRP 218 HB2 -0.08 0.02 0.08 -0.04 3.23 3.22 2qweA1 TRP 218 HB3 -0.14 0.08 -0.00 -0.04 3.23 3.13 2qweA1 TRP 218 HD1 -0.05 0.01 -0.22 -0.04 7.22 6.92 2qweA1 TRP 218 HE1 -0.05 0.32 0.01 -0.04 10.20 10.44 2qweA1 TRP 218 HE3 -0.25 0.21 -0.08 -0.04 7.59 7.43 2qweA1 TRP 218 HZ2 -0.00 0.07 -0.25 -0.04 7.44 7.21 2qweA1 TRP 218 HZ3 -0.59 -0.01 -0.17 -0.04 7.13 6.32 2qweA1 TRP 218 HH2 -0.42 -0.03 -0.17 -0.04 7.19 6.52 2qweA1 ALA 219 H -0.40 -0.13 0.06 -0.55 8.40 7.39 2qweA1 ALA 219 HA 0.05 0.32 0.87 -0.75 4.34 4.82 2qweA1 ALA 219 HB3 -0.03 -0.01 -0.16 -0.04 1.41 1.17 2qweA1 ARG 220 H -0.14 -0.07 -0.15 -0.55 8.46 7.55 2qweA1 ARG 220 HA -0.07 -0.02 0.17 -0.75 4.34 3.67 2qweA1 ARG 220 HB2 -0.02 0.12 0.01 -0.04 1.90 1.97 2qweA1 ARG 220 HB3 -0.02 0.10 0.21 -0.04 1.80 2.05 2qweA1 ARG 220 HG2 -0.02 -0.07 -0.25 -0.04 1.67 1.29 2qweA1 ARG 220 HG3 0.00 0.04 -0.36 -0.04 1.67 1.31 2qweA1 ARG 220 HD2 -0.01 0.02 0.03 -0.04 3.22 3.22 2qweA1 ARG 220 HD3 -0.00 0.03 -0.00 -0.04 3.22 3.21 2qweA1 ASN 221 H -0.13 -0.09 -0.39 -0.55 8.53 7.38 2qweA1 ASN 221 HA -0.05 0.16 0.66 -0.75 4.76 4.78 2qweA1 ASN 221 HB2 -0.04 0.20 -0.35 -0.04 2.88 2.64 2qweA1 ASN 221 HB3 -0.05 -0.20 -0.02 -0.04 2.79 2.48 2qweA1 ASN 221 HD21 -0.03 -0.04 -0.18 -0.04 7.03 6.73 2qweA1 ASN 221 HD22 -0.03 -0.06 -0.18 -0.04 7.74 7.43 2qweA1 ILE 222 H -0.02 0.66 0.18 -0.55 8.25 8.52 2qweA1 ILE 222 HA 0.11 0.02 0.36 -0.75 4.18 3.91 2qweA1 ILE 222 HB -0.02 0.13 -0.08 -0.04 1.89 1.88 2qweA1 ILE 222 HG12 -0.17 -0.03 0.03 -0.04 1.49 1.28 2qweA1 ILE 222 HG13 -0.07 -0.11 -0.15 -0.04 1.21 0.83 2qweA1 ILE 222 HG23 -0.14 0.01 -0.08 -0.04 0.93 0.68 2qweA1 ILE 222 HD13 -0.12 0.01 -0.05 -0.04 0.88 0.68 2qweA1 LEU 223 H 0.02 -0.05 -0.01 -0.55 8.37 7.79 2qweA1 LEU 223 HA -0.25 0.15 0.60 -0.75 4.35 4.09 2qweA1 LEU 223 HB2 -0.39 -0.15 0.04 -0.04 1.64 1.10 2qweA1 LEU 223 HB3 -0.10 -0.04 -0.03 -0.04 1.64 1.43 2qweA1 LEU 223 HG -0.09 0.02 -0.34 -0.04 1.64 1.19 2qweA1 LEU 223 HD13 -0.76 0.01 -0.10 -0.04 0.93 0.05 2qweA1 LEU 223 HD23 -0.28 -0.02 -0.30 -0.04 0.89 0.25 2qweA1 ARG 224 H 0.05 0.57 0.44 -0.55 8.46 8.97 2qweA1 ARG 224 HA 0.19 0.04 0.61 -0.75 4.34 4.41 2qweA1 ARG 224 HB2 0.17 -0.02 0.11 -0.04 1.90 2.11 2qweA1 ARG 224 HB3 0.26 0.09 -0.15 -0.04 1.80 1.97 2qweA1 ARG 224 HG2 0.07 0.20 0.16 -0.04 1.67 2.06 2qweA1 ARG 224 HG3 0.09 -0.12 -0.01 -0.04 1.67 1.59 2qweA1 ARG 224 HD2 0.10 -0.07 -0.03 -0.04 3.22 3.18 2qweA1 ARG 224 HD3 0.08 0.23 -0.01 -0.04 3.22 3.48 2qweA1 THR 225 H 0.07 0.12 0.07 -0.55 8.28 7.99 2qweA1 THR 225 HA -0.09 0.28 1.05 -0.75 4.39 4.87 2qweA1 THR 225 HB -0.34 -0.00 -0.28 -0.04 4.32 3.66 2qweA1 THR 225 HG23 -0.12 0.02 -0.30 -0.04 1.22 0.78 2qweA1 GLN 226 H -0.21 0.12 0.15 -0.55 8.47 7.99 2qweA1 GLN 226 HA -0.07 -0.11 0.40 -0.75 4.36 3.83 2qweA1 GLN 226 HB2 -0.18 -0.01 0.25 -0.04 2.15 2.17 2qweA1 GLN 226 HB3 -0.12 0.33 0.11 -0.04 2.02 2.30 2qweA1 GLN 226 HG2 -0.10 -0.11 0.15 -0.04 2.40 2.29 2qweA1 GLN 226 HG3 -0.20 0.01 0.22 -0.04 2.39 2.38 2qweA1 GLN 226 HE21 -0.07 -0.04 0.02 -0.04 6.97 6.84 2qweA1 GLN 226 HE22 -0.12 0.19 -0.07 -0.04 7.69 7.65 2qweA1 GLU 227 H -0.12 0.44 0.21 -0.55 8.60 8.58 2qweA1 GLU 227 HA -0.01 -0.03 0.39 -0.75 4.29 3.89 2qweA1 GLU 227 HB2 0.13 0.19 0.33 -0.04 2.09 2.70 2qweA1 GLU 227 HB3 0.22 -0.03 0.24 -0.04 1.99 2.39 2qweA1 GLU 227 HG2 0.10 0.11 -0.31 -0.04 2.34 2.21 2qweA1 GLU 227 HG3 0.28 -0.02 0.05 -0.04 2.34 2.60 2qweA1 SER 228 H -0.36 0.13 -0.06 -0.55 8.46 7.62 2qweA1 SER 228 HA -1.20 0.04 0.31 -0.75 4.49 2.88 2qweA1 SER 228 HB2 0.09 -0.08 0.26 -0.04 3.95 4.18 2qweA1 SER 228 HB3 0.10 0.17 0.01 -0.04 3.93 4.17 2qweA1 GLU 229 H -0.10 0.16 0.24 -0.55 8.60 8.37 2qweA1 GLU 229 HA -0.15 -0.11 0.66 -0.75 4.29 3.92 2qweA1 GLU 229 HB2 0.07 0.10 0.42 -0.04 2.09 2.64 2qweA1 GLU 229 HB3 0.09 -0.06 0.30 -0.04 1.99 2.27 2qweA1 GLU 229 HG2 0.21 0.13 0.39 -0.04 2.34 3.03 2qweA1 GLU 229 HG3 0.15 0.07 0.03 -0.04 2.34 2.55 2qweA1 CYS 230 H -0.03 0.19 0.20 -0.55 8.50 8.32 2qweA1 CYS 230 HA -0.03 0.15 0.73 -0.75 4.58 4.67 2qweA1 CYS 230 HB2 0.01 0.12 0.05 -0.04 2.97 3.11 2qweA1 CYS 230 HB3 -0.04 -0.02 0.09 -0.04 2.97 2.96 2qweA1 VAL 231 H -0.00 0.36 0.15 -0.55 8.24 8.20 2qweA1 VAL 231 HA -0.04 0.14 0.88 -0.75 4.13 4.36 2qweA1 VAL 231 HB -0.05 -0.00 -0.11 -0.04 2.12 1.92 2qweA1 VAL 231 HG13 -0.29 0.01 -0.06 -0.04 0.97 0.58 2qweA1 VAL 231 HG23 0.05 -0.01 -0.44 -0.04 0.95 0.51 2qweA1 CYS 232 H -0.10 0.16 0.13 -0.55 8.50 8.15 2qweA1 CYS 232 HA 0.04 0.43 1.10 -0.75 4.58 5.39 2qweA1 CYS 232 HB2 0.10 0.00 0.00 -0.04 2.97 3.04 2qweA1 CYS 232 HB3 0.05 -0.07 -0.23 -0.04 2.97 2.68 2qweA1 HIS 233 H 0.06 0.77 0.16 -0.55 8.41 8.85 2qweA1 HIS 233 HA -0.01 0.15 0.78 -0.75 4.63 4.79 2qweA1 HIS 233 HB2 -0.02 0.01 -0.14 -0.04 3.26 3.07 2qweA1 HIS 233 HB3 0.00 0.07 0.07 -0.04 3.20 3.29 2qweA1 HIS 233 HD2 0.01 0.05 -0.19 -0.04 6.97 6.80 2qweA1 HIS 233 HE1 0.04 0.05 -0.06 -0.04 7.75 7.74 2qweA1 ASN 234 H -0.22 0.63 0.17 -0.55 8.53 8.57 2qweA1 ASN 234 HA -0.04 0.04 0.24 -0.75 4.76 4.24 2qweA1 ASN 234 HB2 -0.36 -0.05 -0.05 -0.04 2.88 2.38 2qweA1 ASN 234 HB3 -0.16 0.14 0.06 -0.04 2.79 2.79 2qweA1 ASN 234 HD21 0.02 -0.00 0.04 -0.04 7.03 7.04 2qweA1 ASN 234 HD22 -0.03 0.02 0.04 -0.04 7.74 7.74 2qweA1 GLY 235 H -0.24 0.12 -0.22 -0.55 8.43 7.54 2qweA1 GLY 235 HA2 -0.98 -0.08 0.34 -0.51 4.01 2.77 2qweA1 GLY 235 HA3 -1.25 0.18 0.63 -0.51 4.01 3.05 2qweA1 VAL 236 H -0.13 0.54 -0.50 -0.55 8.24 7.60 2qweA1 VAL 236 HA -0.00 0.32 0.84 -0.75 4.13 4.53 2qweA1 VAL 236 HB 0.07 0.04 0.19 -0.04 2.12 2.38 2qweA1 VAL 236 HG13 0.17 -0.00 -0.11 -0.04 0.97 0.98 2qweA1 VAL 236 HG23 -0.03 0.04 -0.02 -0.04 0.95 0.90 2qweA1 CYS 237 H 0.11 0.74 0.27 -0.55 8.50 9.07 2qweA1 CYS 237 HA 0.07 0.37 0.99 -0.75 4.58 5.26 2qweA1 CYS 237 HB2 0.15 -0.08 0.09 -0.04 2.97 3.09 2qweA1 CYS 237 HB3 0.09 0.01 -0.16 -0.04 2.97 2.87 2qweA1 PRO 238 HA -0.16 0.35 0.76 -0.51 4.44 4.87 2qweA1 PRO 238 HB2 -0.12 -0.03 -0.07 -0.04 2.28 2.02 2qweA1 PRO 238 HB3 -0.48 0.03 -0.08 -0.04 2.02 1.45 2qweA1 PRO 238 HG2 0.05 -0.02 -0.07 -0.04 2.03 1.96 2qweA1 PRO 238 HG3 0.17 0.03 -0.08 -0.04 2.03 2.11 2qweA1 PRO 238 HD2 0.02 0.23 0.25 -0.04 3.68 4.14 2qweA1 PRO 238 HD3 0.08 0.24 -0.05 -0.04 3.65 3.88 2qweA1 VAL 239 H -0.01 0.57 0.34 -0.55 8.24 8.58 2qweA1 VAL 239 HA -0.05 0.14 0.82 -0.75 4.13 4.29 2qweA1 VAL 239 HB 0.46 -0.03 -0.02 -0.04 2.12 2.49 2qweA1 VAL 239 HG13 -0.51 -0.00 -0.18 -0.04 0.97 0.24 2qweA1 VAL 239 HG23 0.14 0.03 -0.30 -0.04 0.95 0.78 2qweA1 VAL 240 H -0.14 0.16 0.12 -0.55 8.24 7.83 2qweA1 VAL 240 HA 0.06 0.35 1.07 -0.75 4.13 4.85 2qweA1 VAL 240 HB -0.06 -0.08 0.06 -0.04 2.12 2.00 2qweA1 VAL 240 HG13 0.01 0.02 -0.20 -0.04 0.97 0.76 2qweA1 VAL 240 HG23 -0.08 0.00 -0.16 -0.04 0.95 0.68 2qweA1 PHE 241 H 0.39 0.68 0.39 -0.55 8.34 9.24 2qweA1 PHE 241 HA 0.10 0.24 1.06 -0.75 4.62 5.26 2qweA1 PHE 241 HB2 0.51 -0.05 -0.03 -0.04 3.15 3.54 2qweA1 PHE 241 HB3 0.26 0.03 -0.06 -0.04 3.06 3.24 2qweA1 PHE 241 HD2 0.13 0.07 -0.23 -0.04 7.28 7.21 2qweA1 PHE 241 HE2 0.11 -0.01 -0.21 -0.04 7.38 7.22 2qweA1 PHE 241 HZ 0.07 -0.01 -0.21 -0.04 7.32 7.13 2qweA1 THR 242 H 0.20 0.68 0.39 -0.55 8.28 9.00 2qweA1 THR 242 HA 0.23 0.17 0.91 -0.75 4.39 4.94 2qweA1 THR 242 HB 0.05 -0.03 0.08 -0.04 4.32 4.39 2qweA1 THR 242 HG23 -0.04 0.00 -0.15 -0.04 1.22 0.99 2qweA1 ASP 243 H 0.13 0.58 0.21 -0.55 8.40 8.77 2qweA1 ASP 243 HA -0.20 0.27 0.46 -0.75 4.63 4.40 2qweA1 ASP 243 HB2 -1.34 0.03 -0.03 -0.04 2.71 1.33 2qweA1 ASP 243 HB3 -0.90 0.05 0.10 -0.04 2.70 1.91 2qweA1 GLY 244 H -0.08 0.68 0.14 -0.55 8.43 8.63 2qweA1 GLY 244 HA2 -0.03 0.04 0.27 -0.51 4.01 3.78 2qweA1 GLY 244 HA3 0.01 0.08 0.90 -0.51 4.01 4.49 2qweA1 SER 245 H -0.02 0.16 0.11 -0.55 8.46 8.16 2qweA1 SER 245 HA -0.02 0.02 0.31 -0.75 4.49 4.05 2qweA1 SER 245 HB2 -0.08 0.04 0.05 -0.04 3.95 3.92 2qweA1 SER 245 HB3 -0.12 0.20 -0.14 -0.04 3.93 3.83 2qweA1 ALA 246 H -0.02 0.10 0.14 -0.55 8.40 8.07 2qweA1 ALA 246 HA 0.17 0.18 0.61 -0.75 4.34 4.54 2qweA1 ALA 246 HB3 0.04 0.02 0.01 -0.04 1.41 1.44 2qweA1 THR 247 H -0.14 -0.03 -0.11 -0.55 8.28 7.44 2qweA1 THR 247 HA -0.10 0.20 0.80 -0.75 4.39 4.54 2qweA1 THR 247 HB -0.02 0.05 0.17 -0.04 4.32 4.48 2qweA1 THR 247 HG23 -0.00 -0.00 -0.22 -0.04 1.22 0.96 2qweA1 GLY 248 H -0.52 0.41 -0.19 -0.55 8.43 7.59 2qweA1 GLY 248 HA2 -2.30 0.10 0.35 -0.51 4.01 1.65 2qweA1 GLY 248 HA3 -0.71 0.05 0.32 -0.51 4.01 3.16 2qweA1 PRO 249 HA 0.08 0.11 0.60 -0.51 4.44 4.72 2qweA1 PRO 249 HB2 0.03 0.06 0.05 -0.04 2.28 2.38 2qweA1 PRO 249 HB3 0.13 0.07 0.16 -0.04 2.02 2.34 2qweA1 PRO 249 HG2 -0.12 -0.00 0.12 -0.04 2.03 1.98 2qweA1 PRO 249 HG3 -0.03 0.04 0.10 -0.04 2.03 2.09 2qweA1 PRO 249 HD2 -0.55 0.07 0.23 -0.04 3.68 3.38 2qweA1 PRO 249 HD3 -1.07 0.13 0.13 -0.04 3.65 2.81 2qweA1 ALA 250 H 0.11 0.16 0.25 -0.55 8.40 8.37 2qweA1 ALA 250 HA 0.04 0.08 0.82 -0.75 4.34 4.53 2qweA1 ALA 250 HB3 0.01 0.08 -0.11 -0.04 1.41 1.34 2qweA1 GLU 251 H 0.13 0.76 0.32 -0.55 8.60 9.26 2qweA1 GLU 251 HA 0.16 0.17 1.00 -0.75 4.29 4.86 2qweA1 GLU 251 HB2 0.46 0.00 0.22 -0.04 2.09 2.73 2qweA1 GLU 251 HB3 0.33 -0.00 0.03 -0.04 1.99 2.31 2qweA1 GLU 251 HG2 0.15 0.05 -0.04 -0.04 2.34 2.46 2qweA1 GLU 251 HG3 0.15 -0.05 -0.15 -0.04 2.34 2.25 2qweA1 THR 252 H 0.13 0.22 0.13 -0.55 8.28 8.22 2qweA1 THR 252 HA 0.24 0.28 1.00 -0.75 4.39 5.17 2qweA1 THR 252 HB 0.08 -0.04 0.10 -0.04 4.32 4.43 2qweA1 THR 252 HG23 0.07 0.01 -0.14 -0.04 1.22 1.12 2qweA1 ARG 253 H 0.28 0.67 0.36 -0.55 8.46 9.22 2qweA1 ARG 253 HA 0.06 0.26 0.88 -0.75 4.34 4.78 2qweA1 ARG 253 HB2 -0.10 -0.07 -0.04 -0.04 1.90 1.66 2qweA1 ARG 253 HB3 -0.31 0.01 -0.09 -0.04 1.80 1.37 2qweA1 ARG 253 HG2 -0.41 0.05 -0.16 -0.04 1.67 1.11 2qweA1 ARG 253 HG3 -0.45 -0.02 -0.52 -0.04 1.67 0.65 2qweA1 ARG 253 HD2 -3.26 -0.05 -0.15 -0.04 3.22 -0.28 2qweA1 ARG 253 HD3 -2.34 -0.01 -0.15 -0.04 3.22 0.68 2qweA1 ILE 254 H 0.03 0.66 0.23 -0.55 8.25 8.62 2qweA1 ILE 254 HA -0.01 0.25 0.96 -0.75 4.18 4.62 2qweA1 ILE 254 HB -0.15 -0.03 0.03 -0.04 1.89 1.69 2qweA1 ILE 254 HG12 -0.26 0.04 -0.27 -0.04 1.49 0.95 2qweA1 ILE 254 HG13 -0.90 0.00 -0.21 -0.04 1.21 0.06 2qweA1 ILE 254 HG23 -0.47 -0.00 -0.26 -0.04 0.93 0.16 2qweA1 ILE 254 HD13 -0.19 0.02 -0.28 -0.04 0.88 0.39 2qweA1 TYR 255 H 0.20 0.63 0.27 -0.55 8.29 8.84 2qweA1 TYR 255 HA -0.08 0.22 1.03 -0.75 4.56 4.98 2qweA1 TYR 255 HB2 0.16 0.01 0.07 -0.04 3.06 3.25 2qweA1 TYR 255 HB3 -1.07 0.01 -0.16 -0.04 2.98 1.71 2qweA1 TYR 255 HD2 -0.21 0.00 -0.22 -0.04 7.15 6.69 2qweA1 TYR 255 HE2 -0.68 0.00 -0.14 -0.04 6.85 5.99 2qweA1 TYR 256 H 0.02 0.82 0.30 -0.55 8.29 8.87 2qweA1 TYR 256 HA -0.00 0.08 0.71 -0.75 4.56 4.60 2qweA1 TYR 256 HB2 -0.08 -0.04 0.17 -0.04 3.06 3.08 2qweA1 TYR 256 HB3 -0.03 0.04 -0.02 -0.04 2.98 2.93 2qweA1 TYR 256 HD2 -0.05 0.08 -0.19 -0.04 7.15 6.95 2qweA1 TYR 256 HE2 -0.02 -0.01 -0.25 -0.04 6.85 6.53 2qweA1 PHE 257 H 0.23 0.47 0.03 -0.55 8.34 8.51 2qweA1 PHE 257 HA 0.08 0.34 1.01 -0.75 4.62 5.30 2qweA1 PHE 257 HB2 0.05 0.05 0.00 -0.04 3.15 3.21 2qweA1 PHE 257 HB3 0.02 -0.12 -0.17 -0.04 3.06 2.74 2qweA1 PHE 257 HD2 0.09 0.17 -0.36 -0.04 7.28 7.14 2qweA1 PHE 257 HE2 0.18 -0.01 -0.20 -0.04 7.38 7.31 2qweA1 PHE 257 HZ -0.05 -0.02 -0.20 -0.04 7.32 7.01 2qweA1 LYS 258 H 0.12 0.68 0.12 -0.55 8.42 8.78 2qweA1 LYS 258 HA -0.08 0.36 0.72 -0.75 4.32 4.57 2qweA1 LYS 258 HB2 -0.04 0.06 -0.16 -0.04 1.87 1.69 2qweA1 LYS 258 HB3 -0.02 -0.00 0.01 -0.04 1.79 1.74 2qweA1 LYS 258 HG2 -0.06 -0.03 -0.13 -0.04 1.46 1.20 2qweA1 LYS 258 HG3 -0.20 -0.03 0.04 -0.04 1.46 1.23 2qweA1 LYS 258 HD2 -0.20 0.03 -0.14 -0.04 1.69 1.34 2qweA1 LYS 258 HD3 -0.07 -0.00 -0.07 -0.04 1.68 1.50 2qweA1 LYS 258 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.89 2qweA1 LYS 258 HE3 -0.17 -0.07 -0.01 -0.04 2.99 2.70 2qweA1 GLU 259 H -0.31 0.21 0.10 -0.55 8.60 8.05 2qweA1 GLU 259 HA -1.86 -0.00 0.27 -0.75 4.29 1.94 2qweA1 GLU 259 HB2 -0.13 0.15 -0.24 -0.04 2.09 1.83 2qweA1 GLU 259 HB3 -0.21 0.04 0.17 -0.04 1.99 1.95 2qweA1 GLU 259 HG2 0.14 -0.01 0.00 -0.04 2.34 2.44 2qweA1 GLU 259 HG3 0.04 -0.05 -0.03 -0.04 2.34 2.26 2qweA1 GLY 260 H -0.30 0.04 -0.33 -0.55 8.43 7.30 2qweA1 GLY 260 HA2 -0.10 -0.03 0.13 -0.51 4.01 3.50 2qweA1 GLY 260 HA3 -0.06 0.10 0.29 -0.51 4.01 3.83 2qweA1 LYS 261 H -0.02 0.46 -0.63 -0.55 8.42 7.68 2qweA1 LYS 261 HA 0.11 0.13 0.71 -0.75 4.32 4.52 2qweA1 LYS 261 HB2 0.03 0.07 -0.00 -0.04 1.87 1.93 2qweA1 LYS 261 HB3 0.05 0.01 0.01 -0.04 1.79 1.82 2qweA1 LYS 261 HG2 0.02 0.00 -0.14 -0.04 1.46 1.30 2qweA1 LYS 261 HG3 -0.02 0.16 -0.07 -0.04 1.46 1.49 2qweA1 LYS 261 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.62 2qweA1 LYS 261 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.62 2qweA1 LYS 261 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 2qweA1 LYS 261 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 2qweA1 ILE 262 H 0.14 0.14 0.10 -0.55 8.25 8.08 2qweA1 ILE 262 HA 0.02 0.13 0.69 -0.75 4.18 4.27 2qweA1 ILE 262 HB 0.12 0.01 0.09 -0.04 1.89 2.07 2qweA1 ILE 262 HG12 0.12 -0.00 -0.13 -0.04 1.49 1.44 2qweA1 ILE 262 HG13 0.30 -0.03 -0.10 -0.04 1.21 1.33 2qweA1 ILE 262 HG23 0.11 0.01 -0.27 -0.04 0.93 0.74 2qweA1 ILE 262 HD13 0.20 0.00 -0.06 -0.04 0.88 0.97 2qweA1 LEU 263 H 0.01 0.71 0.39 -0.55 8.37 8.93 2qweA1 LEU 263 HA 0.00 0.11 0.75 -0.75 4.35 4.46 2qweA1 LEU 263 HB2 0.03 0.06 0.07 -0.04 1.64 1.76 2qweA1 LEU 263 HB3 -0.02 -0.02 -0.01 -0.04 1.64 1.55 2qweA1 LEU 263 HG 0.04 -0.01 -0.18 -0.04 1.64 1.45 2qweA1 LEU 263 HD13 -0.00 -0.01 -0.16 -0.04 0.93 0.71 2qweA1 LEU 263 HD23 -0.00 -0.00 -0.10 -0.04 0.89 0.75 2qweA1 LYS 264 H 0.01 0.26 0.23 -0.55 8.42 8.36 2qweA1 LYS 264 HA -0.11 0.07 0.49 -0.75 4.32 4.02 2qweA1 LYS 264 HB2 -0.13 0.18 -0.18 -0.04 1.87 1.70 2qweA1 LYS 264 HB3 -0.10 -0.08 -0.13 -0.04 1.79 1.43 2qweA1 LYS 264 HG2 -0.11 0.01 -0.26 -0.04 1.46 1.05 2qweA1 LYS 264 HG3 -0.21 -0.00 0.07 -0.04 1.46 1.27 2qweA1 LYS 264 HD2 -0.22 -0.03 -0.02 -0.04 1.69 1.38 2qweA1 LYS 264 HD3 -0.45 -0.02 -0.04 -0.04 1.68 1.13 2qweA1 LYS 264 HE2 -0.18 -0.03 -0.02 -0.04 2.99 2.73 2qweA1 LYS 264 HE3 -0.19 -0.08 0.02 -0.04 2.99 2.70 2qweA1 TRP 265 H -0.36 0.32 0.22 -0.55 7.97 7.60 2qweA1 TRP 265 HA -0.33 0.33 0.79 -0.75 4.62 4.66 2qweA1 TRP 265 HB2 -1.30 0.03 0.03 -0.04 3.23 1.94 2qweA1 TRP 265 HB3 -1.40 -0.06 -0.05 -0.04 3.23 1.68 2qweA1 TRP 265 HD1 -0.31 -0.03 -0.10 -0.04 7.22 6.74 2qweA1 TRP 265 HE1 -0.17 0.00 -0.05 -0.04 10.20 9.95 2qweA1 TRP 265 HE3 -0.39 0.10 -0.48 -0.04 7.59 6.78 2qweA1 TRP 265 HZ2 -0.19 -0.01 -0.05 -0.04 7.44 7.15 2qweA1 TRP 265 HZ3 -0.26 0.01 -0.24 -0.04 7.13 6.61 2qweA1 TRP 265 HH2 -0.23 0.00 -0.07 -0.04 7.19 6.85 2qweA1 GLU 266 H 0.14 0.49 0.30 -0.55 8.60 8.99 2qweA1 GLU 266 HA -0.21 0.17 0.73 -0.75 4.29 4.23 2qweA1 GLU 266 HB2 0.17 -0.10 -0.08 -0.04 2.09 2.03 2qweA1 GLU 266 HB3 0.11 0.12 0.05 -0.04 1.99 2.24 2qweA1 GLU 266 HG2 -0.03 0.06 -0.01 -0.04 2.34 2.31 2qweA1 GLU 266 HG3 0.21 -0.06 -0.25 -0.04 2.34 2.20 2qweA1 PRO 267 HA 0.19 0.19 0.89 -0.51 4.44 5.20 2qweA1 PRO 267 HB2 0.12 0.15 0.10 -0.04 2.28 2.60 2qweA1 PRO 267 HB3 0.20 -0.02 0.14 -0.04 2.02 2.30 2qweA1 PRO 267 HG2 0.04 0.05 0.06 -0.04 2.03 2.14 2qweA1 PRO 267 HG3 0.01 0.01 0.08 -0.04 2.03 2.09 2qweA1 PRO 267 HD2 -0.10 0.09 0.24 -0.04 3.68 3.87 2qweA1 PRO 267 HD3 -0.21 0.11 0.09 -0.04 3.65 3.60 2qweA1 LEU 268 H 0.12 0.45 0.19 -0.55 8.37 8.58 2qweA1 LEU 268 HA 0.25 -0.03 0.34 -0.75 4.35 4.17 2qweA1 LEU 268 HB2 0.09 -0.07 -0.03 -0.04 1.64 1.59 2qweA1 LEU 268 HB3 0.11 -0.01 0.08 -0.04 1.64 1.78 2qweA1 LEU 268 HG 0.12 0.11 -0.36 -0.04 1.64 1.47 2qweA1 LEU 268 HD13 0.14 -0.05 -0.08 -0.04 0.93 0.89 2qweA1 LEU 268 HD23 0.07 -0.01 -0.22 -0.04 0.89 0.69 2qweA1 ALA 269 H 0.42 0.17 0.13 -0.55 8.40 8.58 2qweA1 ALA 269 HA 0.05 0.19 0.69 -0.75 4.34 4.52 2qweA1 ALA 269 HB3 -0.11 0.01 0.01 -0.04 1.41 1.28 2qweA1 GLY 270 H -0.00 0.14 0.18 -0.55 8.43 8.20 2qweA1 GLY 270 HA2 -0.00 0.02 0.45 -0.51 4.01 3.96 2qweA1 GLY 270 HA3 0.01 0.04 0.94 -0.51 4.01 4.48 2qweA1 THR 271 H 0.04 0.50 0.16 -0.55 8.28 8.43 2qweA1 THR 271 HA 0.08 0.22 0.74 -0.75 4.39 4.68 2qweA1 THR 271 HB 0.14 0.20 0.18 -0.04 4.32 4.79 2qweA1 THR 271 HG23 0.05 -0.03 0.02 -0.04 1.22 1.22 2qweA1 ALA 272 H 0.01 0.04 -0.35 -0.55 8.40 7.56 2qweA1 ALA 272 HA -0.27 0.03 0.34 -0.75 4.34 3.68 2qweA1 ALA 272 HB3 -0.13 0.03 -0.08 -0.04 1.41 1.18 2qweA1 LYS 273 H 0.34 0.09 0.08 -0.55 8.42 8.38 2qweA1 LYS 273 HA 0.22 0.25 0.64 -0.75 4.32 4.67 2qweA1 LYS 273 HB2 0.15 -0.07 0.04 -0.04 1.87 1.95 2qweA1 LYS 273 HB3 0.19 -0.02 0.06 -0.04 1.79 1.99 2qweA1 LYS 273 HG2 0.19 0.09 0.01 -0.04 1.46 1.70 2qweA1 LYS 273 HG3 -0.00 -0.04 0.02 -0.04 1.46 1.40 2qweA1 LYS 273 HD2 0.15 -0.06 -0.05 -0.04 1.69 1.69 2qweA1 LYS 273 HD3 0.16 0.08 -0.52 -0.04 1.68 1.35 2qweA1 LYS 273 HE2 0.05 -0.08 0.01 -0.04 2.99 2.93 2qweA1 LYS 273 HE3 0.09 -0.04 -0.03 -0.04 2.99 2.96 2qweA1 HIS 274 H 0.23 0.20 -0.09 -0.55 8.41 8.21 2qweA1 HIS 274 HA 0.21 0.11 0.48 -0.75 4.63 4.67 2qweA1 HIS 274 HB2 0.57 0.11 -0.29 -0.04 3.26 3.62 2qweA1 HIS 274 HB3 0.29 -0.19 -0.01 -0.04 3.20 3.25 2qweA1 HIS 274 HD2 0.12 0.11 0.06 -0.04 6.97 7.22 2qweA1 HIS 274 HE1 0.10 0.02 -0.06 -0.04 7.75 7.76 2qweA1 ILE 275 H -0.30 0.24 0.08 -0.55 8.25 7.71 2qweA1 ILE 275 HA 0.03 0.29 0.94 -0.75 4.18 4.69 2qweA1 ILE 275 HB -0.02 -0.03 -0.04 -0.04 1.89 1.76 2qweA1 ILE 275 HG12 0.01 -0.11 -0.66 -0.04 1.49 0.70 2qweA1 ILE 275 HG13 0.01 0.01 -0.22 -0.04 1.21 0.97 2qweA1 ILE 275 HG23 -0.00 -0.01 -0.30 -0.04 0.93 0.57 2qweA1 ILE 275 HD13 -0.04 0.02 -0.16 -0.04 0.88 0.67 2qweA1 GLU 276 H 0.04 0.37 0.27 -0.55 8.60 8.73 2qweA1 GLU 276 HA 0.03 0.08 0.40 -0.75 4.29 4.05 2qweA1 GLU 276 HB2 0.13 -0.01 -0.08 -0.04 2.09 2.09 2qweA1 GLU 276 HB3 0.08 0.05 -0.02 -0.04 1.99 2.06 2qweA1 GLU 276 HG2 0.07 0.05 0.11 -0.04 2.34 2.52 2qweA1 GLU 276 HG3 0.16 -0.07 -0.29 -0.04 2.34 2.10 2qweA1 GLU 277 H 0.02 0.18 0.00 -0.55 8.60 8.26 2qweA1 GLU 277 HA -0.01 0.10 0.40 -0.75 4.29 4.02 2qweA1 GLU 277 HB2 -0.05 -0.02 -0.20 -0.04 2.09 1.78 2qweA1 GLU 277 HB3 -0.07 0.12 0.23 -0.04 1.99 2.23 2qweA1 GLU 277 HG2 0.07 0.11 0.04 -0.04 2.34 2.53 2qweA1 GLU 277 HG3 0.06 -0.11 0.01 -0.04 2.34 2.26 2qweA1 CYS 278 H -0.04 -0.05 -0.08 -0.55 8.50 7.79 2qweA1 CYS 278 HA -0.02 0.18 0.45 -0.75 4.58 4.44 2qweA1 CYS 278 HB2 -0.05 -0.08 0.04 -0.04 2.97 2.83 2qweA1 CYS 278 HB3 -0.03 -0.00 -0.19 -0.04 2.97 2.70 2qweA1 SER 279 H 0.01 0.73 0.43 -0.55 8.46 9.09 2qweA1 SER 279 HA 0.03 0.10 0.95 -0.75 4.49 4.81 2qweA1 SER 279 HB2 0.11 0.13 0.60 -0.04 3.95 4.75 2qweA1 SER 279 HB3 0.10 -0.35 0.31 -0.04 3.93 3.95 2qweA1 CYS 280 H 0.04 0.32 0.26 -0.55 8.50 8.56 2qweA1 CYS 280 HA -0.01 0.41 1.34 -0.75 4.58 5.56 2qweA1 CYS 280 HB2 -0.00 0.05 -0.01 -0.04 2.97 2.97 2qweA1 CYS 280 HB3 -0.06 -0.02 -0.05 -0.04 2.97 2.81 2qweA1 TYR 281 H -0.25 0.60 0.43 -0.55 8.29 8.52 2qweA1 TYR 281 HA 0.18 0.09 0.53 -0.75 4.56 4.60 2qweA1 TYR 281 HB2 0.22 -0.05 0.11 -0.04 3.06 3.29 2qweA1 TYR 281 HB3 0.04 0.07 -0.07 -0.04 2.98 2.97 2qweA1 TYR 281 HD2 -0.02 0.06 -0.16 -0.04 7.15 6.99 2qweA1 TYR 281 HE2 0.03 0.06 -0.02 -0.04 6.85 6.88 2qweA1 GLY 282 H 0.44 0.18 0.19 -0.55 8.43 8.69 2qweA1 GLY 282 HA2 -0.02 0.36 1.16 -0.51 4.01 4.99 2qweA1 GLY 282 HA3 0.04 -0.02 0.33 -0.51 4.01 3.85 2qweA1 GLU 283 H 0.11 0.73 0.31 -0.55 8.60 9.20 2qweA1 GLU 283 HA 0.43 0.10 0.53 -0.75 4.29 4.60 2qweA1 GLU 283 HB2 0.22 -0.03 0.17 -0.04 2.09 2.41 2qweA1 GLU 283 HB3 0.41 0.07 -0.00 -0.04 1.99 2.42 2qweA1 GLU 283 HG2 0.42 -0.03 -0.09 -0.04 2.34 2.59 2qweA1 GLU 283 HG3 0.27 -0.01 -0.10 -0.04 2.34 2.46 2qweA1 ARG 284 H 0.14 0.49 -0.03 -0.55 8.46 8.51 2qweA1 ARG 284 HA 0.05 0.14 0.27 -0.75 4.34 4.05 2qweA1 ARG 284 HB2 0.05 0.00 -0.21 -0.04 1.90 1.70 2qweA1 ARG 284 HB3 0.03 0.01 0.11 -0.04 1.80 1.90 2qweA1 ARG 284 HG2 0.01 0.13 -0.21 -0.04 1.67 1.56 2qweA1 ARG 284 HG3 0.03 -0.03 -0.36 -0.04 1.67 1.27 2qweA1 ARG 284 HD2 0.03 -0.02 -0.04 -0.04 3.22 3.15 2qweA1 ARG 284 HD3 0.02 0.02 -0.03 -0.04 3.22 3.19 2qweA1 ALA 285 H 0.02 0.33 0.04 -0.55 8.40 8.24 2qweA1 ALA 285 HA -0.44 -0.10 0.31 -0.75 4.34 3.36 2qweA1 ALA 285 HB3 -0.16 0.01 0.03 -0.04 1.41 1.25 2qweA1 GLU 286 H -0.03 0.35 -0.25 -0.55 8.60 8.12 2qweA1 GLU 286 HA -0.06 0.22 0.97 -0.75 4.29 4.66 2qweA1 GLU 286 HB2 -0.02 0.04 -0.05 -0.04 2.09 2.02 2qweA1 GLU 286 HB3 -0.00 0.05 0.06 -0.04 1.99 2.05 2qweA1 GLU 286 HG2 -0.05 -0.04 -0.25 -0.04 2.34 1.97 2qweA1 GLU 286 HG3 -0.02 0.09 0.04 -0.04 2.34 2.41 2qweA1 ILE 287 H -0.05 0.64 0.33 -0.55 8.25 8.63 2qweA1 ILE 287 HA -0.14 0.25 1.21 -0.75 4.18 4.74 2qweA1 ILE 287 HB -0.04 -0.06 0.12 -0.04 1.89 1.87 2qweA1 ILE 287 HG12 -0.06 -0.01 -0.18 -0.04 1.49 1.20 2qweA1 ILE 287 HG13 -0.05 -0.10 -0.37 -0.04 1.21 0.65 2qweA1 ILE 287 HG23 -0.08 0.02 -0.20 -0.04 0.93 0.62 2qweA1 ILE 287 HD13 0.00 0.01 -0.17 -0.04 0.88 0.68 2qweA1 THR 288 H -0.50 0.57 0.37 -0.55 8.28 8.17 2qweA1 THR 288 HA -0.15 0.19 1.10 -0.75 4.39 4.77 2qweA1 THR 288 HB -1.05 -0.02 0.16 -0.04 4.32 3.37 2qweA1 THR 288 HG23 -0.01 -0.01 -0.13 -0.04 1.22 1.02 2qweA1 CYS 289 H -0.07 0.74 0.37 -0.55 8.50 8.98 2qweA1 CYS 289 HA -0.04 0.39 1.04 -0.75 4.58 5.21 2qweA1 CYS 289 HB2 -0.04 -0.05 0.14 -0.04 2.97 2.97 2qweA1 CYS 289 HB3 -0.04 -0.03 -0.14 -0.04 2.97 2.72 2qweA1 THR 290 H 0.02 0.77 0.40 -0.55 8.28 8.93 2qweA1 THR 290 HA -0.00 0.18 0.95 -0.75 4.39 4.76 2qweA1 THR 290 HB 0.05 -0.03 0.37 -0.04 4.32 4.67 2qweA1 THR 290 HG23 -0.02 0.05 -0.13 -0.04 1.22 1.08 2qweA1 CYS 291 H -0.02 0.65 0.14 -0.55 8.50 8.71 2qweA1 CYS 291 HA -0.01 0.32 0.93 -0.75 4.58 5.06 2qweA1 CYS 291 HB2 -0.01 -0.01 0.03 -0.04 2.97 2.93 2qweA1 CYS 291 HB3 -0.00 0.11 -0.01 -0.04 2.97 3.02 2qweA1 LYS 292 H 0.03 0.22 0.25 -0.55 8.42 8.36 2qweA1 LYS 292 HA 0.05 0.14 0.77 -0.75 4.32 4.53 2qweA1 LYS 292 HB2 0.02 0.19 -0.01 -0.04 1.87 2.02 2qweA1 LYS 292 HB3 0.00 0.05 -0.15 -0.04 1.79 1.64 2qweA1 LYS 292 HG2 0.11 -0.18 -0.50 -0.04 1.46 0.85 2qweA1 LYS 292 HG3 0.07 0.09 -0.27 -0.04 1.46 1.31 2qweA1 LYS 292 HD2 -0.02 -0.00 -0.54 -0.04 1.69 1.09 2qweA1 LYS 292 HD3 0.02 -0.04 -0.30 -0.04 1.68 1.33 2qweA1 LYS 292 HE2 0.12 -0.11 -0.24 -0.04 2.99 2.71 2qweA1 LYS 292 HE3 0.08 0.08 -0.38 -0.04 2.99 2.73 2qweA1 ASP 293 H 0.13 0.37 0.10 -0.55 8.40 8.45 2qweA1 ASP 293 HA 0.31 0.11 0.63 -0.75 4.63 4.92 2qweA1 ASP 293 HB2 0.28 0.05 0.17 -0.04 2.71 3.17 2qweA1 ASP 293 HB3 0.22 0.19 0.34 -0.04 2.70 3.40 2qweA1 ASN 294 H 0.37 0.16 -0.24 -0.55 8.53 8.27 2qweA1 ASN 294 HA 0.10 0.35 0.35 -0.75 4.76 4.81 2qweA1 ASN 294 HB2 0.17 -0.04 -0.12 -0.04 2.88 2.85 2qweA1 ASN 294 HB3 0.09 0.02 -0.01 -0.04 2.79 2.85 2qweA1 ASN 294 HD21 0.05 -0.04 -0.28 -0.04 7.03 6.72 2qweA1 ASN 294 HD22 0.02 0.66 -0.09 -0.04 7.74 8.28 2qweA1 TRP 295 H -0.04 -0.06 -0.24 -0.55 7.97 7.08 2qweA1 TRP 295 HA -0.15 0.07 0.51 -0.75 4.62 4.30 2qweA1 TRP 295 HB2 -0.54 0.04 -0.17 -0.04 3.23 2.52 2qweA1 TRP 295 HB3 -0.20 -0.10 -0.05 -0.04 3.23 2.84 2qweA1 TRP 295 HD1 -0.06 -0.03 -0.08 -0.04 7.22 7.01 2qweA1 TRP 295 HE1 -0.01 0.00 -0.09 -0.04 10.20 10.06 2qweA1 TRP 295 HE3 0.12 0.04 -0.27 -0.04 7.59 7.44 2qweA1 TRP 295 HZ2 0.02 -0.00 -0.03 -0.04 7.44 7.38 2qweA1 TRP 295 HZ3 0.10 0.11 -0.03 -0.04 7.13 7.27 2qweA1 TRP 295 HH2 0.05 -0.00 -0.01 -0.04 7.19 7.18 2qweA1 GLN 296 H -0.05 -0.13 -0.08 -0.55 8.47 7.67 2qweA1 GLN 296 HA -0.15 0.30 1.07 -0.75 4.36 4.82 2qweA1 GLN 296 HB2 -0.51 -0.08 -0.06 -0.04 2.15 1.46 2qweA1 GLN 296 HB3 -0.38 0.01 -0.08 -0.04 2.02 1.52 2qweA1 GLN 296 HG2 -0.68 0.06 -0.17 -0.04 2.40 1.56 2qweA1 GLN 296 HG3 -2.07 -0.15 -0.52 -0.04 2.39 -0.39 2qweA1 GLN 296 HE21 -0.51 -0.01 -0.06 -0.04 6.97 6.35 2qweA1 GLN 296 HE22 -0.43 0.01 -0.08 -0.04 7.69 7.16 2qweA1 GLY 297 H 0.02 -0.15 0.09 -0.55 8.43 7.84 2qweA1 GLY 297 HA2 -0.05 0.07 0.61 -0.51 4.01 4.13 2qweA1 GLY 297 HA3 0.09 -0.08 0.46 -0.51 4.01 3.97 2qweA1 SER 298 H 0.06 0.29 0.41 -0.55 8.46 8.67 2qweA1 SER 298 HA 0.05 0.20 0.80 -0.75 4.49 4.79 2qweA1 SER 298 HB2 0.13 0.05 0.07 -0.04 3.95 4.17 2qweA1 SER 298 HB3 0.05 -0.04 0.09 -0.04 3.93 3.99 2qweA1 ASN 299 H 0.08 -0.17 0.25 -0.55 8.53 8.14 2qweA1 ASN 299 HA 0.02 0.10 0.76 -0.75 4.76 4.89 2qweA1 ASN 299 HB2 0.09 0.18 0.16 -0.04 2.88 3.27 2qweA1 ASN 299 HB3 0.01 0.09 0.14 -0.04 2.79 2.99 2qweA1 ASN 299 HD21 -0.36 0.19 -0.00 -0.04 7.03 6.82 2qweA1 ASN 299 HD22 0.02 0.41 0.05 -0.04 7.74 8.18 2qweA1 ARG 300 H 0.07 0.15 0.13 -0.55 8.46 8.26 2qweA1 ARG 300 HA 0.11 0.23 0.94 -0.75 4.34 4.87 2qweA1 ARG 300 HB2 0.01 -0.13 0.07 -0.04 1.90 1.81 2qweA1 ARG 300 HB3 0.01 0.21 0.01 -0.04 1.80 1.99 2qweA1 ARG 300 HG2 0.03 0.06 -0.08 -0.04 1.67 1.63 2qweA1 ARG 300 HG3 0.00 -0.13 -0.21 -0.04 1.67 1.29 2qweA1 ARG 300 HD2 -0.06 -0.09 -0.08 -0.04 3.22 2.95 2qweA1 ARG 300 HD3 -0.02 0.14 -0.12 -0.04 3.22 3.19 2qweA1 PRO 301 HA -0.48 0.25 0.87 -0.51 4.44 4.57 2qweA1 PRO 301 HB2 -0.21 -0.01 -0.08 -0.04 2.28 1.94 2qweA1 PRO 301 HB3 -0.67 -0.06 0.05 -0.04 2.02 1.31 2qweA1 PRO 301 HG2 -0.04 -0.11 -0.27 -0.04 2.03 1.57 2qweA1 PRO 301 HG3 -0.01 0.22 -0.20 -0.04 2.03 2.00 2qweA1 PRO 301 HD2 0.06 0.17 0.08 -0.04 3.68 3.94 2qweA1 PRO 301 HD3 0.15 0.14 0.06 -0.04 3.65 3.95 2qweA1 VAL 302 H -0.15 0.79 0.32 -0.55 8.24 8.65 2qweA1 VAL 302 HA -0.03 0.37 1.08 -0.75 4.13 4.79 2qweA1 VAL 302 HB -0.01 -0.07 -0.09 -0.04 2.12 1.91 2qweA1 VAL 302 HG13 0.00 -0.01 -0.23 -0.04 0.97 0.69 2qweA1 VAL 302 HG23 0.01 0.01 -0.24 -0.04 0.95 0.69 2qweA1 ILE 303 H -0.02 0.65 0.30 -0.55 8.25 8.63 2qweA1 ILE 303 HA 0.04 0.30 1.08 -0.75 4.18 4.85 2qweA1 ILE 303 HB -0.02 -0.06 0.10 -0.04 1.89 1.87 2qweA1 ILE 303 HG12 0.06 0.08 -0.03 -0.04 1.49 1.57 2qweA1 ILE 303 HG13 -0.01 -0.07 -0.28 -0.04 1.21 0.80 2qweA1 ILE 303 HG23 0.03 0.01 -0.23 -0.04 0.93 0.70 2qweA1 ILE 303 HD13 -0.03 -0.01 -0.15 -0.04 0.88 0.64 2qweA1 ARG 304 H 0.04 0.37 0.20 -0.55 8.46 8.53 2qweA1 ARG 304 HA -0.02 0.31 1.09 -0.75 4.34 4.97 2qweA1 ARG 304 HB2 0.01 -0.06 0.08 -0.04 1.90 1.90 2qweA1 ARG 304 HB3 0.00 0.03 -0.03 -0.04 1.80 1.76 2qweA1 ARG 304 HG2 -0.03 0.04 -0.01 -0.04 1.67 1.63 2qweA1 ARG 304 HG3 -0.01 -0.04 -0.21 -0.04 1.67 1.37 2qweA1 ARG 304 HD2 0.01 0.02 -0.07 -0.04 3.22 3.13 2qweA1 ARG 304 HD3 0.02 -0.01 -0.08 -0.04 3.22 3.11 2qweA1 ILE 305 H -0.01 0.84 0.37 -0.55 8.25 8.89 2qweA1 ILE 305 HA 0.13 0.25 1.09 -0.75 4.18 4.89 2qweA1 ILE 305 HB 0.01 -0.03 0.05 -0.04 1.89 1.88 2qweA1 ILE 305 HG12 0.04 0.03 -0.24 -0.04 1.49 1.28 2qweA1 ILE 305 HG13 0.01 -0.06 -0.46 -0.04 1.21 0.66 2qweA1 ILE 305 HG23 0.18 -0.01 -0.30 -0.04 0.93 0.77 2qweA1 ILE 305 HD13 -0.10 -0.01 -0.22 -0.04 0.88 0.51 2qweA1 ASP 306 H 0.10 0.81 0.30 -0.55 8.40 9.06 2qweA1 ASP 306 HA -0.01 0.28 0.93 -0.75 4.63 5.08 2qweA1 ASP 306 HB2 0.00 0.08 0.08 -0.04 2.71 2.83 2qweA1 ASP 306 HB3 0.00 -0.09 0.24 -0.04 2.70 2.81 2qweA1 PRO 307 HA 0.17 0.13 0.50 -0.51 4.44 4.73 2qweA1 PRO 307 HB2 0.13 0.11 0.05 -0.04 2.28 2.54 2qweA1 PRO 307 HB3 0.10 0.04 -0.03 -0.04 2.02 2.08 2qweA1 PRO 307 HG2 -0.08 0.02 -0.07 -0.04 2.03 1.85 2qweA1 PRO 307 HG3 -0.06 -0.01 -0.13 -0.04 2.03 1.79 2qweA1 PRO 307 HD2 -0.10 0.35 0.21 -0.04 3.68 4.10 2qweA1 PRO 307 HD3 -0.02 0.18 -0.06 -0.04 3.65 3.70 2qweA1 VAL 308 H -0.00 0.03 -0.30 -0.55 8.24 7.42 2qweA1 VAL 308 HA 0.04 0.23 0.77 -0.75 4.13 4.41 2qweA1 VAL 308 HB 0.01 -0.07 0.10 -0.04 2.12 2.12 2qweA1 VAL 308 HG13 0.02 0.01 -0.08 -0.04 0.97 0.89 2qweA1 VAL 308 HG23 0.12 0.01 -0.02 -0.04 0.95 1.01 2qweA1 ALA 309 H -0.03 0.01 -0.01 -0.55 8.40 7.82 2qweA1 ALA 309 HA -0.07 0.12 0.40 -0.75 4.34 4.04 2qweA1 ALA 309 HB3 -0.05 -0.01 0.04 -0.04 1.41 1.35 2qweA1 MET 310 H -0.11 0.03 -0.55 -0.55 8.47 7.29 2qweA1 MET 310 HA -0.52 0.02 0.25 -0.75 4.52 3.53 2qweA1 MET 310 HB2 -0.45 0.16 -0.07 -0.04 2.15 1.75 2qweA1 MET 310 HB3 -1.46 -0.08 0.04 -0.04 2.03 0.49 2qweA1 MET 310 HG2 -0.29 0.02 -0.14 -0.04 2.63 2.18 2qweA1 MET 310 HG3 -0.21 0.18 -0.46 -0.04 2.56 2.03 2qweA1 MET 310 HE3 -0.18 0.01 -0.11 -0.04 2.10 1.79 2qweA1 THR 311 H -0.02 0.21 0.07 -0.55 8.28 7.99 2qweA1 THR 311 HA 0.08 0.20 0.66 -0.75 4.39 4.57 2qweA1 THR 311 HB -0.03 0.01 0.07 -0.04 4.32 4.33 2qweA1 THR 311 HG23 -0.07 0.07 -0.23 -0.04 1.22 0.94 2qweA1 HIS 312 H -0.02 0.30 0.19 -0.55 8.41 8.33 2qweA1 HIS 312 HA 0.03 0.18 0.87 -0.75 4.63 4.95 2qweA1 HIS 312 HB2 0.03 0.11 0.03 -0.04 3.26 3.39 2qweA1 HIS 312 HB3 0.10 -0.05 -0.36 -0.04 3.20 2.84 2qweA1 HIS 312 HD2 0.02 0.12 -0.25 -0.04 6.97 6.82 2qweA1 HIS 312 HE1 0.05 0.30 -0.12 -0.04 7.75 7.93 2qweA1 THR 313 H 0.07 0.51 0.40 -0.55 8.28 8.71 2qweA1 THR 313 HA -0.17 0.15 0.76 -0.75 4.39 4.37 2qweA1 THR 313 HB -0.03 -0.01 0.15 -0.04 4.32 4.39 2qweA1 THR 313 HG23 -0.05 -0.00 -0.14 -0.04 1.22 0.99 2qweA1 SER 314 H -0.01 0.19 0.30 -0.55 8.46 8.39 2qweA1 SER 314 HA 0.02 0.36 0.90 -0.75 4.49 5.00 2qweA1 SER 314 HB2 -0.00 0.03 0.15 -0.04 3.95 4.08 2qweA1 SER 314 HB3 0.11 0.07 -0.06 -0.04 3.93 4.01 2qweA1 GLN 315 H -0.06 0.67 0.42 -0.55 8.47 8.96 2qweA1 GLN 315 HA 0.05 0.00 0.42 -0.75 4.36 4.07 2qweA1 GLN 315 HB2 0.07 0.19 0.31 -0.04 2.15 2.68 2qweA1 GLN 315 HB3 0.03 -0.04 -0.09 -0.04 2.02 1.88 2qweA1 GLN 315 HG2 0.02 -0.12 -0.11 -0.04 2.40 2.14 2qweA1 GLN 315 HG3 0.04 0.17 -0.17 -0.04 2.39 2.38 2qweA1 GLN 315 HE21 0.04 -0.09 0.13 -0.04 6.97 7.02 2qweA1 GLN 315 HE22 0.07 0.63 0.32 -0.04 7.69 8.67 2qweA1 TYR 316 H 0.21 0.68 0.26 -0.55 8.29 8.88 2qweA1 TYR 316 HA 0.02 0.12 0.90 -0.75 4.56 4.85 2qweA1 TYR 316 HB2 0.02 0.03 -0.31 -0.04 3.06 2.76 2qweA1 TYR 316 HB3 0.02 0.12 -0.17 -0.04 2.98 2.91 2qweA1 TYR 316 HD2 0.02 0.01 -0.58 -0.04 7.15 6.55 2qweA1 TYR 316 HE2 0.03 0.19 -0.14 -0.04 6.85 6.89 2qweA1 ILE 317 H 0.13 0.52 0.17 -0.55 8.25 8.53 2qweA1 ILE 317 HA 0.05 -0.05 0.54 -0.75 4.18 3.97 2qweA1 ILE 317 HB 0.04 -0.06 0.20 -0.04 1.89 2.03 2qweA1 ILE 317 HG12 0.03 -0.11 -0.06 -0.04 1.49 1.31 2qweA1 ILE 317 HG13 0.03 0.20 0.01 -0.04 1.21 1.41 2qweA1 ILE 317 HG23 0.00 -0.02 -0.23 -0.04 0.93 0.64 2qweA1 ILE 317 HD13 -0.01 -0.02 -0.04 -0.04 0.88 0.77 2qweA1 CYS 318 H 0.04 0.34 0.23 -0.55 8.50 8.56 2qweA1 CYS 318 HA 0.04 0.10 -0.09 -0.75 4.58 3.87 2qweA1 CYS 318 HB2 0.01 0.03 -0.51 -0.04 2.97 2.47 2qweA1 CYS 318 HB3 0.01 -0.18 -0.53 -0.04 2.97 2.23 2qweA1 SER 319 H -0.00 0.25 -0.24 -0.55 8.46 7.92 2qweA1 SER 319 HA -0.04 0.06 0.27 -0.75 4.49 4.03 2qweA1 SER 319 HB2 -0.03 -0.08 0.10 -0.04 3.95 3.90 2qweA1 SER 319 HB3 -0.04 0.00 -0.06 -0.04 3.93 3.80 2qweA1 PRO 320 HA -0.22 0.06 0.36 -0.51 4.44 4.13 2qweA1 PRO 320 HB2 -0.11 0.28 -0.36 -0.04 2.28 2.05 2qweA1 PRO 320 HB3 -0.10 -0.16 -0.65 -0.04 2.02 1.06 2qweA1 PRO 320 HG2 -0.07 0.14 -0.23 -0.04 2.03 1.83 2qweA1 PRO 320 HG3 -0.06 0.11 -0.37 -0.04 2.03 1.67 2qweA1 PRO 320 HD2 -0.05 0.14 -0.02 -0.04 3.68 3.70 2qweA1 PRO 320 HD3 -0.05 0.15 -0.40 -0.04 3.65 3.30 2qweA1 VAL 321 H -0.09 0.10 -0.43 -0.55 8.24 7.27 2qweA1 VAL 321 HA -0.09 0.07 0.55 -0.75 4.13 3.91 2qweA1 VAL 321 HB -0.08 -0.07 0.04 -0.04 2.12 1.97 2qweA1 VAL 321 HG13 -0.08 0.00 -0.14 -0.04 0.97 0.71 2qweA1 VAL 321 HG23 -0.07 0.04 -0.01 -0.04 0.95 0.86 2qweA1 LEU 322 H -0.12 0.24 0.08 -0.55 8.37 8.03 2qweA1 LEU 322 HA -0.08 -0.02 0.50 -0.75 4.35 4.00 2qweA1 LEU 322 HB2 -0.08 0.04 0.03 -0.04 1.64 1.58 2qweA1 LEU 322 HB3 -0.06 0.11 -0.04 -0.04 1.64 1.61 2qweA1 LEU 322 HG -0.24 0.18 0.02 -0.04 1.64 1.56 2qweA1 LEU 322 HD13 -0.22 0.01 -0.10 -0.04 0.93 0.58 2qweA1 LEU 322 HD23 -0.32 -0.03 -0.13 -0.04 0.89 0.36 2qweA1 THR 323 H -0.04 0.04 0.26 -0.55 8.28 8.00 2qweA1 THR 323 HA -0.08 0.32 1.19 -0.75 4.39 5.06 2qweA1 THR 323 HB -0.13 0.19 0.29 -0.04 4.32 4.64 2qweA1 THR 323 HG23 -0.11 0.01 -0.25 -0.04 1.22 0.83 2qweA1 ASP 324 H -0.00 0.39 0.09 -0.55 8.40 8.33 2qweA1 ASP 324 HA 0.01 0.12 0.75 -0.75 4.63 4.76 2qweA1 ASP 324 HB2 0.04 -0.06 -0.08 -0.04 2.71 2.57 2qweA1 ASP 324 HB3 0.04 0.12 0.12 -0.04 2.70 2.93 2qweA1 ASN 325 H 0.05 0.12 0.11 -0.55 8.53 8.26 2qweA1 ASN 325 HA 0.04 0.04 0.03 -0.75 4.76 4.11 2qweA1 ASN 325 HB2 0.04 0.18 -0.14 -0.04 2.88 2.92 2qweA1 ASN 325 HB3 0.08 -0.12 -0.15 -0.04 2.79 2.56 2qweA1 ASN 325 HD21 0.07 -0.28 -0.62 -0.04 7.03 6.17 2qweA1 ASN 325 HD22 0.04 0.25 -0.20 -0.04 7.74 7.80 2qweA1 PRO 326 HA 0.04 0.16 0.12 -0.51 4.44 4.26 2qweA1 PRO 326 HB2 0.03 0.02 0.03 -0.04 2.28 2.32 2qweA1 PRO 326 HB3 0.04 0.12 0.12 -0.04 2.02 2.27 2qweA1 PRO 326 HG2 0.04 0.04 -0.13 -0.04 2.03 1.94 2qweA1 PRO 326 HG3 0.04 -0.01 0.03 -0.04 2.03 2.04 2qweA1 PRO 326 HD2 0.06 0.07 0.44 -0.04 3.68 4.20 2qweA1 PRO 326 HD3 0.06 0.02 0.02 -0.04 3.65 3.71 2qweA1 ARG 327 H 0.03 0.70 0.27 -0.55 8.46 8.91 2qweA1 ARG 327 HA 0.03 0.07 0.43 -0.75 4.34 4.12 2qweA1 ARG 327 HB2 0.02 -0.02 0.01 -0.04 1.90 1.87 2qweA1 ARG 327 HB3 0.02 0.05 -0.49 -0.04 1.80 1.34 2qweA1 ARG 327 HG2 0.01 -0.12 -0.07 -0.04 1.67 1.45 2qweA1 ARG 327 HG3 -0.00 0.09 -0.25 -0.04 1.67 1.47 2qweA1 ARG 327 HD2 -0.03 -0.11 -0.17 -0.04 3.22 2.86 2qweA1 ARG 327 HD3 -0.02 0.30 -0.20 -0.04 3.22 3.26 2qweA1 PRO 328 HA 0.03 0.01 0.59 -0.51 4.44 4.55 2qweA1 PRO 328 HB2 0.09 0.20 0.01 -0.04 2.28 2.54 2qweA1 PRO 328 HB3 0.06 -0.07 0.14 -0.04 2.02 2.11 2qweA1 PRO 328 HG2 0.19 0.23 0.06 -0.04 2.03 2.47 2qweA1 PRO 328 HG3 0.06 -0.10 -0.00 -0.04 2.03 1.94 2qweA1 PRO 328 HD2 0.07 0.11 0.07 -0.04 3.68 3.90 2qweA1 PRO 328 HD3 0.06 0.10 0.06 -0.04 3.65 3.83 2qweA1 ASN 329 H 0.02 0.00 0.12 -0.55 8.53 8.13 2qweA1 ASN 329 HA -0.01 0.07 0.47 -0.75 4.76 4.53 2qweA1 ASN 329 HB2 0.00 -0.04 0.07 -0.04 2.88 2.87 2qweA1 ASN 329 HB3 -0.01 0.07 0.06 -0.04 2.79 2.86 2qweA1 ASN 329 HD21 0.00 -0.03 0.03 -0.04 7.03 6.99 2qweA1 ASN 329 HD22 0.00 -0.01 0.05 -0.04 7.74 7.75 2qweA1 ASP 330 H -0.04 0.02 0.16 -0.55 8.40 7.99 2qweA1 ASP 330 HA -0.13 0.17 0.55 -0.75 4.63 4.46 2qweA1 ASP 330 HB2 -0.06 -0.15 0.17 -0.04 2.71 2.64 2qweA1 ASP 330 HB3 -0.09 0.19 0.02 -0.04 2.70 2.78 2qweA1 PRO 331 HA -0.03 0.05 0.61 -0.51 4.44 4.56 2qweA1 PRO 331 HB2 -0.03 -0.18 0.24 -0.04 2.28 2.28 2qweA1 PRO 331 HB3 0.03 0.02 0.17 -0.04 2.02 2.20 2qweA1 PRO 331 HG2 -0.28 -0.06 -0.18 -0.04 2.03 1.47 2qweA1 PRO 331 HG3 -0.84 0.05 0.09 -0.04 2.03 1.29 2qweA1 PRO 331 HD2 -0.29 0.34 0.32 -0.04 3.68 4.01 2qweA1 PRO 331 HD3 -0.31 0.23 0.23 -0.04 3.65 3.76 2qweA1 THR 332 H -0.02 0.07 0.18 -0.55 8.28 7.96 2qweA1 THR 332 HA -0.04 0.24 0.84 -0.75 4.39 4.67 2qweA1 THR 332 HB -0.02 -0.01 0.13 -0.04 4.32 4.38 2qweA1 THR 332 HG23 -0.02 -0.00 -0.06 -0.04 1.22 1.09 2qweA1 VAL 333 H -0.03 0.08 0.10 -0.55 8.24 7.84 2qweA1 VAL 333 HA -0.03 0.43 0.87 -0.75 4.13 4.64 2qweA1 VAL 333 HB -0.01 -0.01 0.01 -0.04 2.12 2.07 2qweA1 VAL 333 HG13 0.02 -0.05 0.04 -0.04 0.97 0.94 2qweA1 VAL 333 HG23 0.01 0.04 0.00 -0.04 0.95 0.96 2qweA1 GLY 335 H -0.04 0.49 0.16 -0.55 8.43 8.50 2qweA1 GLY 335 HA2 -0.17 0.08 0.69 -0.51 4.01 4.09 2qweA1 GLY 335 HA3 -0.08 0.32 0.10 -0.51 4.01 3.83 2qweA1 LYS 336 H 0.03 0.33 0.11 -0.55 8.42 8.33 2qweA1 LYS 336 HA 0.03 0.07 0.85 -0.75 4.32 4.52 2qweA1 LYS 336 HB2 0.04 0.03 0.00 -0.04 1.87 1.90 2qweA1 LYS 336 HB3 -0.06 -0.13 -0.03 -0.04 1.79 1.53 2qweA1 LYS 336 HG2 0.03 0.03 -0.01 -0.04 1.46 1.47 2qweA1 LYS 336 HG3 0.21 0.02 -0.28 -0.04 1.46 1.37 2qweA1 LYS 336 HD2 -0.15 0.14 -0.18 -0.04 1.69 1.46 2qweA1 LYS 336 HD3 -0.10 -0.11 -0.10 -0.04 1.68 1.33 2qweA1 LYS 336 HE2 -0.15 0.02 -0.03 -0.04 2.99 2.79 2qweA1 LYS 336 HE3 -0.17 0.00 -0.03 -0.04 2.99 2.75 2qweA1 CYS 337 H 0.02 0.10 0.11 -0.55 8.50 8.18 2qweA1 CYS 337 HA 0.08 0.29 0.61 -0.75 4.58 4.81 2qweA1 CYS 337 HB2 0.03 -0.05 0.09 -0.04 2.97 3.01 2qweA1 CYS 337 HB3 0.05 0.02 0.07 -0.04 2.97 3.06 2qweA1 ASN 338 H 0.02 0.05 0.01 -0.55 8.53 8.06 2qweA1 ASN 338 HA 0.22 0.16 0.89 -0.75 4.76 5.28 2qweA1 ASN 338 HB2 0.04 -0.01 0.05 -0.04 2.88 2.92 2qweA1 ASN 338 HB3 0.07 0.03 0.20 -0.04 2.79 3.06 2qweA1 ASN 338 HD21 0.04 0.03 -0.08 -0.04 7.03 6.98 2qweA1 ASN 338 HD22 0.03 -0.01 -0.05 -0.04 7.74 7.67 2qweA1 ASP 339 H -0.17 0.30 -0.12 -0.55 8.40 7.85 2qweA1 ASP 339 HA -0.14 0.20 0.60 -0.75 4.63 4.54 2qweA1 ASP 339 HB2 -0.13 -0.13 -0.12 -0.04 2.71 2.29 2qweA1 ASP 339 HB3 -0.20 0.16 -0.08 -0.04 2.70 2.54 2qweA1 PRO 340 HA -0.76 0.01 0.43 -0.51 4.44 3.61 2qweA1 PRO 340 HB2 -0.22 0.19 -0.48 -0.04 2.28 1.72 2qweA1 PRO 340 HB3 -0.13 -0.08 0.05 -0.04 2.02 1.81 2qweA1 PRO 340 HG2 -0.31 0.08 -0.03 -0.04 2.03 1.73 2qweA1 PRO 340 HG3 -0.34 0.00 -0.02 -0.04 2.03 1.63 2qweA1 PRO 340 HD2 -0.22 0.13 0.19 -0.04 3.68 3.74 2qweA1 PRO 340 HD3 -0.13 0.07 0.11 -0.04 3.65 3.66 2qweA1 TYR 341 H -0.08 -0.05 0.27 -0.55 8.29 7.88 2qweA1 TYR 341 HA -0.15 0.17 0.72 -0.75 4.56 4.55 2qweA1 TYR 341 HB2 -0.11 0.00 0.18 -0.04 3.06 3.09 2qweA1 TYR 341 HB3 -0.08 -0.13 0.19 -0.04 2.98 2.92 2qweA1 TYR 341 HD2 -0.07 -0.04 -0.08 -0.04 7.15 6.92 2qweA1 TYR 341 HE2 -0.04 0.03 0.04 -0.04 6.85 6.84 2qweA1 PRO 342 HA -0.17 0.25 0.37 -0.51 4.44 4.38 2qweA1 PRO 342 HB2 -0.19 -0.04 0.02 -0.04 2.28 2.03 2qweA1 PRO 342 HB3 -0.24 0.03 0.03 -0.04 2.02 1.79 2qweA1 PRO 342 HG2 -0.44 0.03 -0.03 -0.04 2.03 1.55 2qweA1 PRO 342 HG3 -0.34 -0.00 0.04 -0.04 2.03 1.68 2qweA1 PRO 342 HD2 -1.51 0.07 0.21 -0.04 3.68 2.42 2qweA1 PRO 342 HD3 -0.49 0.25 0.24 -0.04 3.65 3.61 2qweA1 GLY 343 H -0.09 0.12 0.07 -0.55 8.43 7.98 2qweA1 GLY 343 HA2 -0.03 -0.06 0.34 -0.51 4.01 3.75 2qweA1 GLY 343 HA3 0.00 0.24 0.87 -0.51 4.01 4.62 2qweA1 ASN 344 H -0.02 0.34 -0.06 -0.55 8.53 8.24 2qweA1 ASN 344 HA 0.01 0.05 0.70 -0.75 4.76 4.77 2qweA1 ASN 344 HB2 0.03 0.03 -0.17 -0.04 2.88 2.73 2qweA1 ASN 344 HB3 0.03 0.11 -0.24 -0.04 2.79 2.64 2qweA1 ASN 344 HD21 0.02 -0.05 -0.15 -0.04 7.03 6.81 2qweA1 ASN 344 HD22 0.03 0.03 -0.10 -0.04 7.74 7.65 2qweA1 ASN 345 H 0.02 0.09 0.08 -0.55 8.53 8.18 2qweA1 ASN 345 HA 0.02 0.36 1.04 -0.75 4.76 5.43 2qweA1 ASN 345 HB2 0.05 -0.07 0.03 -0.04 2.88 2.84 2qweA1 ASN 345 HB3 0.11 0.04 0.16 -0.04 2.79 3.06 2qweA1 ASN 345 HD21 -0.00 -0.06 -0.06 -0.04 7.03 6.87 2qweA1 ASN 345 HD22 0.04 -0.01 -0.02 -0.04 7.74 7.71 2qweA1 ASN 346 H 0.13 0.51 0.35 -0.55 8.53 8.98 2qweA1 ASN 346 HA 0.08 0.15 0.39 -0.75 4.76 4.62 2qweA1 ASN 346 HB2 0.05 0.03 0.02 -0.04 2.88 2.93 2qweA1 ASN 346 HB3 0.04 -0.08 0.10 -0.04 2.79 2.81 2qweA1 ASN 346 HD21 0.10 -0.00 0.02 -0.04 7.03 7.11 2qweA1 ASN 346 HD22 0.05 -0.02 -0.03 -0.04 7.74 7.70 2qweA1 ASN 347 H 0.06 0.71 0.07 -0.55 8.53 8.83 2qweA1 ASN 347 HA 0.06 -0.07 0.35 -0.75 4.76 4.35 2qweA1 ASN 347 HB2 0.04 0.22 -0.09 -0.04 2.88 3.02 2qweA1 ASN 347 HB3 0.05 0.01 -0.14 -0.04 2.79 2.67 2qweA1 ASN 347 HD21 0.04 -0.08 0.07 -0.04 7.03 7.02 2qweA1 ASN 347 HD22 0.04 -0.01 0.05 -0.04 7.74 7.78 2qweA1 GLY 348 H 0.08 0.22 0.26 -0.55 8.43 8.44 2qweA1 GLY 348 HA2 0.06 0.29 0.31 -0.51 4.01 4.16 2qweA1 GLY 348 HA3 0.07 0.04 0.55 -0.51 4.01 4.16 2qweA1 VAL 349 H 0.04 0.26 0.21 -0.55 8.24 8.20 2qweA1 VAL 349 HA 0.08 0.06 0.83 -0.75 4.13 4.35 2qweA1 VAL 349 HB 0.14 0.02 -0.17 -0.04 2.12 2.08 2qweA1 VAL 349 HG13 0.08 -0.01 -0.09 -0.04 0.97 0.90 2qweA1 VAL 349 HG23 0.26 0.06 -0.08 -0.04 0.95 1.15 2qweA1 LYS 350 H -0.90 0.03 0.18 -0.55 8.42 7.17 2qweA1 LYS 350 HA -0.21 0.11 0.56 -0.75 4.32 4.02 2qweA1 LYS 350 HB2 -0.89 -0.04 0.21 -0.04 1.87 1.11 2qweA1 LYS 350 HB3 -1.04 -0.20 0.27 -0.04 1.79 0.77 2qweA1 LYS 350 HG2 -0.07 0.20 0.05 -0.04 1.46 1.60 2qweA1 LYS 350 HG3 -0.12 0.28 0.23 -0.04 1.46 1.81 2qweA1 LYS 350 HD2 0.00 0.00 0.10 -0.04 1.69 1.76 2qweA1 LYS 350 HD3 0.14 -0.17 0.02 -0.04 1.68 1.63 2qweA1 LYS 350 HE2 0.13 0.11 -0.40 -0.04 2.99 2.78 2qweA1 LYS 350 HE3 0.15 -0.08 -0.10 -0.04 2.99 2.92 2qweA1 GLY 351 H -0.03 0.27 0.29 -0.55 8.43 8.41 2qweA1 GLY 351 HA2 0.11 0.05 0.65 -0.51 4.01 4.31 2qweA1 GLY 351 HA3 0.01 0.09 0.36 -0.51 4.01 3.97 2qweA1 PHE 352 H -0.23 0.30 0.22 -0.55 8.34 8.07 2qweA1 PHE 352 HA -0.04 0.18 0.74 -0.75 4.62 4.74 2qweA1 PHE 352 HB2 -0.09 -0.04 0.16 -0.04 3.15 3.14 2qweA1 PHE 352 HB3 -0.08 0.11 -0.29 -0.04 3.06 2.76 2qweA1 PHE 352 HD2 -0.18 0.03 -0.34 -0.04 7.28 6.75 2qweA1 PHE 352 HE2 -0.17 -0.01 -0.21 -0.04 7.38 6.96 2qweA1 PHE 352 HZ -1.50 -0.04 -0.22 -0.04 7.32 5.52 2qweA1 SER 353 H 0.08 0.32 0.26 -0.55 8.46 8.57 2qweA1 SER 353 HA -0.30 0.15 0.66 -0.75 4.49 4.24 2qweA1 SER 353 HB2 -0.02 0.04 0.08 -0.04 3.95 4.01 2qweA1 SER 353 HB3 -0.14 0.13 -0.20 -0.04 3.93 3.68 2qweA1 TYR 354 H 0.23 0.67 0.25 -0.55 8.29 8.88 2qweA1 TYR 354 HA -0.10 0.13 0.79 -0.75 4.56 4.63 2qweA1 TYR 354 HB2 0.20 -0.01 0.20 -0.04 3.06 3.41 2qweA1 TYR 354 HB3 -0.01 0.04 0.08 -0.04 2.98 3.05 2qweA1 TYR 354 HD2 -0.29 -0.01 -0.10 -0.04 7.15 6.72 2qweA1 TYR 354 HE2 -0.26 0.04 -0.07 -0.04 6.85 6.52 2qweA1 LEU 355 H 0.37 0.25 -0.02 -0.55 8.37 8.42 2qweA1 LEU 355 HA 0.15 0.06 0.80 -0.75 4.35 4.61 2qweA1 LEU 355 HB2 0.17 0.05 0.11 -0.04 1.64 1.93 2qweA1 LEU 355 HB3 0.11 -0.08 -0.00 -0.04 1.64 1.62 2qweA1 LEU 355 HG 0.15 -0.02 -0.33 -0.04 1.64 1.40 2qweA1 LEU 355 HD13 0.07 0.02 -0.12 -0.04 0.93 0.86 2qweA1 LEU 355 HD23 0.07 0.02 -0.17 -0.04 0.89 0.76 2qweA1 ASP 356 H 0.15 0.22 -0.27 -0.55 8.40 7.95 2qweA1 ASP 356 HA 0.13 0.16 0.68 -0.75 4.63 4.84 2qweA1 ASP 356 HB2 0.19 0.00 -0.39 -0.04 2.71 2.47 2qweA1 ASP 356 HB3 0.15 0.33 -0.03 -0.04 2.70 3.10 2qweA1 GLY 357 H 0.07 0.15 -0.07 -0.55 8.43 8.04 2qweA1 GLY 357 HA2 0.04 0.06 0.32 -0.51 4.01 3.92 2qweA1 GLY 357 HA3 0.04 0.07 0.39 -0.51 4.01 4.01 2qweA1 VAL 358 H 0.03 0.18 0.23 -0.55 8.24 8.14 2qweA1 VAL 358 HA 0.00 -0.01 0.59 -0.75 4.13 3.97 2qweA1 VAL 358 HB 0.01 0.07 0.13 -0.04 2.12 2.29 2qweA1 VAL 358 HG13 0.01 0.00 0.05 -0.04 0.97 0.99 2qweA1 VAL 358 HG23 0.03 0.01 0.07 -0.04 0.95 1.02 2qweA1 ASN 359 H 0.07 0.36 -0.10 -0.55 8.53 8.31 2qweA1 ASN 359 HA 0.15 0.13 0.40 -0.75 4.76 4.69 2qweA1 ASN 359 HB2 0.07 -0.07 0.10 -0.04 2.88 2.94 2qweA1 ASN 359 HB3 0.10 0.10 0.18 -0.04 2.79 3.13 2qweA1 ASN 359 HD21 -0.04 0.40 0.08 -0.04 7.03 7.43 2qweA1 ASN 359 HD22 0.05 -0.05 -0.01 -0.04 7.74 7.68 2qweA1 THR 360 H 0.04 0.45 -0.62 -0.55 8.28 7.60 2qweA1 THR 360 HA 0.23 0.26 0.90 -0.75 4.39 5.03 2qweA1 THR 360 HB 0.01 0.08 -0.02 -0.04 4.32 4.34 2qweA1 THR 360 HG23 0.06 -0.03 -0.07 -0.04 1.22 1.14 2qweA1 TRP 361 H 0.44 0.42 0.30 -0.55 7.97 8.58 2qweA1 TRP 361 HA 0.09 0.30 1.05 -0.75 4.62 5.31 2qweA1 TRP 361 HB2 0.40 -0.06 -0.00 -0.04 3.23 3.53 2qweA1 TRP 361 HB3 0.32 0.02 -0.17 -0.04 3.23 3.36 2qweA1 TRP 361 HD1 0.07 -0.05 -0.53 -0.04 7.22 6.67 2qweA1 TRP 361 HE1 -0.06 0.29 -0.04 -0.04 10.20 10.35 2qweA1 TRP 361 HE3 0.31 -0.01 -0.51 -0.04 7.59 7.34 2qweA1 TRP 361 HZ2 -0.03 0.12 -0.28 -0.04 7.44 7.20 2qweA1 TRP 361 HZ3 0.31 0.01 -0.41 -0.04 7.13 7.00 2qweA1 TRP 361 HH2 0.16 0.06 -0.30 -0.04 7.19 7.07 2qweA1 LEU 362 H 0.10 0.81 0.36 -0.55 8.37 9.10 2qweA1 LEU 362 HA -0.14 0.11 1.05 -0.75 4.35 4.62 2qweA1 LEU 362 HB2 -0.08 -0.02 0.08 -0.04 1.64 1.57 2qweA1 LEU 362 HB3 -0.13 0.18 0.06 -0.04 1.64 1.71 2qweA1 LEU 362 HG -0.03 -0.08 -0.10 -0.04 1.64 1.39 2qweA1 LEU 362 HD13 -0.06 0.02 -0.07 -0.04 0.93 0.77 2qweA1 LEU 362 HD23 -0.02 -0.01 -0.13 -0.04 0.89 0.68 2qweA1 GLY 363 H -0.55 0.40 0.33 -0.55 8.43 8.07 2qweA1 GLY 363 HA2 -0.37 0.28 1.11 -0.51 4.01 4.52 2qweA1 GLY 363 HA3 -0.53 -0.06 0.35 -0.51 4.01 3.25 2qweA1 ARG 364 H -0.90 0.41 0.34 -0.55 8.46 7.76 2qweA1 ARG 364 HA -0.27 0.12 0.43 -0.75 4.34 3.87 2qweA1 ARG 364 HB2 -0.15 0.13 0.17 -0.04 1.90 2.01 2qweA1 ARG 364 HB3 -0.20 0.09 -0.15 -0.04 1.80 1.50 2qweA1 ARG 364 HG2 -0.21 -0.17 -0.24 -0.04 1.67 1.01 2qweA1 ARG 364 HG3 -0.19 0.14 -0.38 -0.04 1.67 1.20 2qweA1 ARG 364 HD2 -0.10 0.20 -0.02 -0.04 3.22 3.26 2qweA1 ARG 364 HD3 -0.12 -0.01 -0.19 -0.04 3.22 2.86 2qweA1 THR 365 H -0.10 0.24 0.09 -0.55 8.28 7.97 2qweA1 THR 365 HA -0.03 0.20 0.55 -0.75 4.39 4.35 2qweA1 THR 365 HB 0.08 0.01 0.20 -0.04 4.32 4.57 2qweA1 THR 365 HG23 0.17 -0.03 0.03 -0.04 1.22 1.35 2qweA1 ILE 366 H -0.01 0.15 0.03 -0.55 8.25 7.87 2qweA1 ILE 366 HA -0.05 0.12 0.52 -0.75 4.18 4.01 2qweA1 ILE 366 HB -0.01 -0.05 0.14 -0.04 1.89 1.93 2qweA1 ILE 366 HG12 -0.03 0.07 -0.09 -0.04 1.49 1.40 2qweA1 ILE 366 HG13 -0.03 -0.04 -0.16 -0.04 1.21 0.94 2qweA1 ILE 366 HG23 -0.02 -0.02 -0.08 -0.04 0.93 0.77 2qweA1 ILE 366 HD13 0.02 -0.03 0.03 -0.04 0.88 0.86 2qweA1 SER 367 H 0.02 0.37 0.17 -0.55 8.46 8.47 2qweA1 SER 367 HA 0.01 -0.02 0.42 -0.75 4.49 4.14 2qweA1 SER 367 HB2 0.02 -0.00 0.15 -0.04 3.95 4.08 2qweA1 SER 367 HB3 0.06 0.29 0.25 -0.04 3.93 4.49 2qweA1 ILE 368 H 0.01 0.04 0.21 -0.55 8.25 7.96 2qweA1 ILE 368 HA 0.01 0.31 0.64 -0.75 4.18 4.39 2qweA1 ILE 368 HB 0.01 0.35 0.06 -0.04 1.89 2.27 2qweA1 ILE 368 HG12 0.01 -0.12 0.06 -0.04 1.49 1.39 2qweA1 ILE 368 HG13 0.02 -0.02 -0.24 -0.04 1.21 0.93 2qweA1 ILE 368 HG23 -0.01 0.00 -0.06 -0.04 0.93 0.82 2qweA1 ILE 368 HD13 0.01 0.01 -0.04 -0.04 0.88 0.81 2qweA1 ALA 369 H 0.04 -0.12 -0.03 -0.55 8.40 7.74 2qweA1 ALA 369 HA 0.04 0.25 0.93 -0.75 4.34 4.81 2qweA1 ALA 369 HB3 0.04 -0.01 0.03 -0.04 1.41 1.43 2qweA1 SER 370 H 0.09 0.03 0.00 -0.55 8.46 8.03 2qweA1 SER 370 HA 0.11 0.28 0.72 -0.75 4.49 4.83 2qweA1 SER 370 HB2 0.21 -0.03 0.06 -0.04 3.95 4.15 2qweA1 SER 370 HB3 0.14 0.06 -0.22 -0.04 3.93 3.87 2qweA1 ARG 371 H 0.18 0.17 0.05 -0.55 8.46 8.31 2qweA1 ARG 371 HA 0.19 0.17 0.46 -0.75 4.34 4.42 2qweA1 ARG 371 HB2 0.16 -0.02 0.18 -0.04 1.90 2.19 2qweA1 ARG 371 HB3 0.21 -0.01 -0.07 -0.04 1.80 1.89 2qweA1 ARG 371 HG2 0.17 0.09 -0.06 -0.04 1.67 1.83 2qweA1 ARG 371 HG3 0.13 -0.02 -0.04 -0.04 1.67 1.69 2qweA1 ARG 371 HD2 0.06 -0.02 0.06 -0.04 3.22 3.28 2qweA1 ARG 371 HD3 0.14 -0.07 0.07 -0.04 3.22 3.32 2qweA1 SER 372 H 0.17 0.60 0.25 -0.55 8.46 8.93 2qweA1 SER 372 HA 0.14 0.14 0.93 -0.75 4.49 4.95 2qweA1 SER 372 HB2 0.21 -0.08 -0.34 -0.04 3.95 3.69 2qweA1 SER 372 HB3 0.06 -0.08 0.07 -0.04 3.93 3.94 2qweA1 GLY 373 H 0.04 0.59 0.17 -0.55 8.43 8.68 2qweA1 GLY 373 HA2 0.06 0.10 -0.10 -0.51 4.01 3.56 2qweA1 GLY 373 HA3 0.03 -0.08 0.31 -0.51 4.01 3.75 2qweA1 TYR 374 H 0.13 0.59 0.29 -0.55 8.29 8.74 2qweA1 TYR 374 HA 0.04 0.39 0.73 -0.75 4.56 4.97 2qweA1 TYR 374 HB2 0.10 0.02 -0.33 -0.04 3.06 2.80 2qweA1 TYR 374 HB3 0.11 -0.18 -0.04 -0.04 2.98 2.84 2qweA1 TYR 374 HD2 0.06 -0.05 -0.16 -0.04 7.15 6.97 2qweA1 TYR 374 HE2 -0.15 0.04 -0.12 -0.04 6.85 6.57 2qweA1 GLU 375 H -0.58 0.84 0.35 -0.55 8.60 8.67 2qweA1 GLU 375 HA 0.06 0.00 1.01 -0.75 4.29 4.61 2qweA1 GLU 375 HB2 0.02 0.05 -0.01 -0.04 2.09 2.11 2qweA1 GLU 375 HB3 -0.01 -0.10 -0.10 -0.04 1.99 1.74 2qweA1 GLU 375 HG2 -0.18 0.13 -0.15 -0.04 2.34 2.10 2qweA1 GLU 375 HG3 -0.13 0.03 -0.32 -0.04 2.34 1.88 2qweA1 MET 376 H 0.11 0.75 0.36 -0.55 8.47 9.14 2qweA1 MET 376 HA -0.05 0.33 0.89 -0.75 4.52 4.94 2qweA1 MET 376 HB2 0.17 -0.04 0.08 -0.04 2.15 2.32 2qweA1 MET 376 HB3 0.38 -0.01 -0.14 -0.04 2.03 2.22 2qweA1 MET 376 HG2 -0.30 -0.05 -0.23 -0.04 2.63 2.02 2qweA1 MET 376 HG3 -1.50 -0.03 -0.20 -0.04 2.56 0.78 2qweA1 MET 376 HE3 -0.35 -0.02 -0.38 -0.04 2.10 1.31 2qweA1 LEU 377 H 0.12 0.80 0.31 -0.55 8.37 9.06 2qweA1 LEU 377 HA 0.01 0.15 1.04 -0.75 4.35 4.80 2qweA1 LEU 377 HB2 -0.06 0.02 0.05 -0.04 1.64 1.61 2qweA1 LEU 377 HB3 -0.09 0.03 -0.01 -0.04 1.64 1.53 2qweA1 LEU 377 HG -0.03 -0.04 -0.41 -0.04 1.64 1.11 2qweA1 LEU 377 HD13 -0.07 0.02 -0.12 -0.04 0.93 0.72 2qweA1 LEU 377 HD23 -0.00 0.00 -0.01 -0.04 0.89 0.84 2qweA1 LYS 378 H -0.61 0.56 0.19 -0.55 8.42 8.00 2qweA1 LYS 378 HA -1.13 0.25 0.86 -0.75 4.32 3.56 2qweA1 LYS 378 HB2 -2.45 -0.01 -0.00 -0.04 1.87 -0.63 2qweA1 LYS 378 HB3 -0.71 -0.18 0.24 -0.04 1.79 1.09 2qweA1 LYS 378 HG2 -0.46 -0.02 -0.04 -0.04 1.46 0.91 2qweA1 LYS 378 HG3 -1.02 0.08 0.03 -0.04 1.46 0.51 2qweA1 LYS 378 HD2 -0.22 0.03 -0.02 -0.04 1.69 1.44 2qweA1 LYS 378 HD3 -0.22 -0.06 -0.03 -0.04 1.68 1.32 2qweA1 LYS 378 HE2 -0.09 0.05 0.06 -0.04 2.99 2.97 2qweA1 LYS 378 HE3 0.03 0.00 0.01 -0.04 2.99 2.99 2qweA1 VAL 379 H -0.24 0.45 0.08 -0.55 8.24 7.98 2qweA1 VAL 379 HA -0.14 0.28 0.76 -0.75 4.13 4.28 2qweA1 VAL 379 HB -0.07 -0.11 0.02 -0.04 2.12 1.92 2qweA1 VAL 379 HG13 -0.07 0.02 -0.37 -0.04 0.97 0.51 2qweA1 VAL 379 HG23 -0.11 0.03 -0.38 -0.04 0.95 0.45 2qweA1 PRO 380 HA -0.04 0.06 0.47 -0.51 4.44 4.41 2qweA1 PRO 380 HB2 -0.04 0.01 0.11 -0.04 2.28 2.33 2qweA1 PRO 380 HB3 -0.03 -0.07 0.15 -0.04 2.02 2.04 2qweA1 PRO 380 HG2 -0.07 0.04 0.09 -0.04 2.03 2.05 2qweA1 PRO 380 HG3 -0.10 0.12 0.12 -0.04 2.03 2.12 2qweA1 PRO 380 HD2 -0.09 0.22 0.16 -0.04 3.68 3.94 2qweA1 PRO 380 HD3 -0.17 0.17 -0.19 -0.04 3.65 3.42 2qweA1 ASN 381 H 0.01 0.67 0.21 -0.55 8.53 8.87 2qweA1 ASN 381 HA 0.02 -0.09 0.33 -0.75 4.76 4.27 2qweA1 ASN 381 HB2 -0.01 0.25 -0.13 -0.04 2.88 2.95 2qweA1 ASN 381 HB3 0.01 -0.10 0.13 -0.04 2.79 2.79 2qweA1 ASN 381 HD21 0.00 -0.01 -0.13 -0.04 7.03 6.85 2qweA1 ASN 381 HD22 -0.01 0.12 -0.22 -0.04 7.74 7.58 2qweA1 ALA 382 H -0.00 0.46 -0.16 -0.55 8.40 8.15 2qweA1 ALA 382 HA -0.02 0.13 0.24 -0.75 4.34 3.94 2qweA1 ALA 382 HB3 -0.01 0.03 -0.01 -0.04 1.41 1.38 2qweA1 LEU 383 H 0.03 0.02 -0.24 -0.55 8.37 7.63 2qweA1 LEU 383 HA 0.03 0.04 0.49 -0.75 4.35 4.16 2qweA1 LEU 383 HB2 0.05 -0.01 0.03 -0.04 1.64 1.67 2qweA1 LEU 383 HB3 0.04 -0.08 0.01 -0.04 1.64 1.57 2qweA1 LEU 383 HG 0.03 0.05 -0.23 -0.04 1.64 1.46 2qweA1 LEU 383 HD13 0.04 0.01 -0.07 -0.04 0.93 0.87 2qweA1 LEU 383 HD23 0.04 -0.01 -0.10 -0.04 0.89 0.79 2qweA1 THR 384 H 0.02 0.25 -0.18 -0.55 8.28 7.82 2qweA1 THR 384 HA 0.02 0.27 0.93 -0.75 4.39 4.86 2qweA1 THR 384 HB 0.02 0.00 0.07 -0.04 4.32 4.37 2qweA1 THR 384 HG23 0.02 -0.02 -0.13 -0.04 1.22 1.06 2qweA1 ASP 385 H 0.01 0.46 -0.01 -0.55 8.40 8.31 2qweA1 ASP 385 HA 0.00 0.10 0.77 -0.75 4.63 4.75 2qweA1 ASP 385 HB2 -0.00 -0.03 0.01 -0.04 2.71 2.65 2qweA1 ASP 385 HB3 -0.01 0.12 0.08 -0.04 2.70 2.85 2qweA1 ASP 386 H -0.00 0.21 0.02 -0.55 8.40 8.09 2qweA1 ASP 386 HA -0.01 0.24 -0.11 -0.75 4.63 4.00 2qweA1 ASP 386 HB2 0.00 0.12 0.02 -0.04 2.71 2.81 2qweA1 ASP 386 HB3 0.01 -0.04 -0.07 -0.04 2.70 2.56 2qweA1 LYS 387 H -0.02 -0.03 -0.62 -0.55 8.42 7.20 2qweA1 LYS 387 HA -0.03 0.38 0.90 -0.75 4.32 4.81 2qweA1 LYS 387 HB2 -0.02 -0.10 -0.05 -0.04 1.87 1.66 2qweA1 LYS 387 HB3 -0.02 0.03 0.15 -0.04 1.79 1.91 2qweA1 LYS 387 HG2 -0.01 0.22 0.07 -0.04 1.46 1.69 2qweA1 LYS 387 HG3 -0.01 -0.13 -0.31 -0.04 1.46 0.97 2qweA1 LYS 387 HD2 -0.01 -0.07 -0.05 -0.04 1.69 1.53 2qweA1 LYS 387 HD3 -0.01 0.01 -0.00 -0.04 1.68 1.64 2qweA1 LYS 387 HE2 -0.01 0.04 -0.03 -0.04 2.99 2.95 2qweA1 LYS 387 HE3 -0.01 -0.03 -0.05 -0.04 2.99 2.87 2qweA1 SER 388 H -0.03 0.33 -0.06 -0.55 8.46 8.16 2qweA1 SER 388 HA -0.03 -0.01 0.44 -0.75 4.49 4.13 2qweA1 SER 388 HB2 -0.04 0.09 -0.12 -0.04 3.95 3.84 2qweA1 SER 388 HB3 -0.03 -0.08 0.02 -0.04 3.93 3.81 2qweA1 LYS 389 H -0.05 0.15 0.23 -0.55 8.42 8.20 2qweA1 LYS 389 HA -0.06 0.14 0.74 -0.75 4.32 4.39 2qweA1 LYS 389 HB2 -0.04 -0.06 0.06 -0.04 1.87 1.79 2qweA1 LYS 389 HB3 -0.05 0.04 0.10 -0.04 1.79 1.83 2qweA1 LYS 389 HG2 -0.05 0.13 -0.53 -0.04 1.46 0.98 2qweA1 LYS 389 HG3 -0.04 -0.05 -0.04 -0.04 1.46 1.29 2qweA1 LYS 389 HD2 -0.05 -0.06 -0.01 -0.04 1.69 1.53 2qweA1 LYS 389 HD3 -0.06 -0.01 -0.01 -0.04 1.68 1.56 2qweA1 LYS 389 HE2 -0.06 0.01 -0.16 -0.04 2.99 2.74 2qweA1 LYS 389 HE3 -0.04 -0.09 -0.01 -0.04 2.99 2.80 2qweA1 PRO 390 HA -0.13 0.31 0.50 -0.51 4.44 4.61 2qweA1 PRO 390 HB2 -0.06 -0.03 0.02 -0.04 2.28 2.17 2qweA1 PRO 390 HB3 -0.10 0.03 0.09 -0.04 2.02 2.01 2qweA1 PRO 390 HG2 -0.06 0.03 0.03 -0.04 2.03 2.00 2qweA1 PRO 390 HG3 -0.08 0.04 -0.01 -0.04 2.03 1.94 2qweA1 PRO 390 HD2 -0.05 0.09 0.17 -0.04 3.68 3.84 2qweA1 PRO 390 HD3 -0.06 0.14 0.21 -0.04 3.65 3.89 2qweA1 THR 391 H -0.18 0.56 0.47 -0.55 8.28 8.57 2qweA1 THR 391 HA -0.06 0.21 1.04 -0.75 4.39 4.82 2qweA1 THR 391 HB -0.06 -0.06 0.17 -0.04 4.32 4.33 2qweA1 THR 391 HG23 -0.07 0.02 -0.00 -0.04 1.22 1.13 2qweA1 GLN 392 H -0.19 0.30 0.37 -0.55 8.47 8.40 2qweA1 GLN 392 HA 0.01 0.12 0.57 -0.75 4.36 4.30 2qweA1 GLN 392 HB2 -0.03 0.06 -0.22 -0.04 2.15 1.92 2qweA1 GLN 392 HB3 -0.29 -0.06 -0.04 -0.04 2.02 1.60 2qweA1 GLN 392 HG2 0.26 -0.08 0.18 -0.04 2.40 2.72 2qweA1 GLN 392 HG3 0.18 0.02 0.17 -0.04 2.39 2.72 2qweA1 GLN 392 HE21 0.41 0.61 0.15 -0.04 6.97 8.09 2qweA1 GLN 392 HE22 0.50 -0.06 0.04 -0.04 7.69 8.14 2qweA1 GLY 394 H 0.18 0.30 0.23 -0.55 8.43 8.59 2qweA1 GLY 394 HA2 0.27 0.13 0.58 -0.51 4.01 4.48 2qweA1 GLY 394 HA3 0.13 0.04 0.43 -0.51 4.01 4.10 2qweA1 GLN 395 H 0.34 0.76 0.33 -0.55 8.47 9.36 2qweA1 GLN 395 HA 0.27 0.09 0.62 -0.75 4.36 4.59 2qweA1 GLN 395 HB2 0.48 0.05 -0.14 -0.04 2.15 2.50 2qweA1 GLN 395 HB3 0.43 -0.07 -0.00 -0.04 2.02 2.34 2qweA1 GLN 395 HG2 0.32 0.15 -0.15 -0.04 2.40 2.68 2qweA1 GLN 395 HG3 0.29 -0.02 0.13 -0.04 2.39 2.75 2qweA1 GLN 395 HE21 0.37 0.44 0.13 -0.04 6.97 7.86 2qweA1 GLN 395 HE22 0.39 0.03 0.01 -0.04 7.69 8.08 2qweA1 THR 396 H 0.19 0.15 0.11 -0.55 8.28 8.18 2qweA1 THR 396 HA 0.14 0.11 0.88 -0.75 4.39 4.77 2qweA1 THR 396 HB 0.13 -0.01 0.03 -0.04 4.32 4.43 2qweA1 THR 396 HG23 0.09 -0.01 -0.22 -0.04 1.22 1.04 2qweA1 ILE 397 H 0.21 0.66 0.43 -0.55 8.25 8.99 2qweA1 ILE 397 HA 0.38 0.23 0.90 -0.75 4.18 4.93 2qweA1 ILE 397 HB 0.42 0.00 -0.10 -0.04 1.89 2.18 2qweA1 ILE 397 HG12 0.26 -0.01 -0.22 -0.04 1.49 1.48 2qweA1 ILE 397 HG13 0.42 0.01 -0.24 -0.04 1.21 1.35 2qweA1 ILE 397 HG23 0.30 -0.01 -0.16 -0.04 0.93 1.03 2qweA1 ILE 397 HD13 0.26 0.01 -0.38 -0.04 0.88 0.73 2qweA1 VAL 398 H 0.21 0.63 0.35 -0.55 8.24 8.88 2qweA1 VAL 398 HA 0.12 0.03 0.77 -0.75 4.13 4.29 2qweA1 VAL 398 HB 0.21 -0.08 -0.10 -0.04 2.12 2.11 2qweA1 VAL 398 HG13 0.09 0.07 -0.19 -0.04 0.97 0.89 2qweA1 VAL 398 HG23 0.20 0.06 -0.27 -0.04 0.95 0.90 2qweA1 LEU 399 H 0.01 0.12 0.05 -0.55 8.37 8.00 2qweA1 LEU 399 HA 0.01 0.14 0.59 -0.75 4.35 4.34 2qweA1 LEU 399 HB2 -0.05 0.01 0.02 -0.04 1.64 1.58 2qweA1 LEU 399 HB3 -0.04 -0.02 0.05 -0.04 1.64 1.59 2qweA1 LEU 399 HG -0.03 -0.03 -0.00 -0.04 1.64 1.53 2qweA1 LEU 399 HD13 -0.03 0.03 -0.02 -0.04 0.93 0.86 2qweA1 LEU 399 HD23 0.02 0.02 -0.07 -0.04 0.89 0.83 2qweA1 ASN 400 H -0.02 0.21 0.17 -0.55 8.53 8.34 2qweA1 ASN 400 HA -0.05 0.09 0.27 -0.75 4.76 4.33 2qweA1 ASN 400 HB2 -0.03 0.03 0.11 -0.04 2.88 2.95 2qweA1 ASN 400 HB3 -0.05 0.02 -0.03 -0.04 2.79 2.69 2qweA1 ASN 400 HD21 -0.02 -0.02 -0.04 -0.04 7.03 6.92 2qweA1 ASN 400 HD22 -0.03 0.02 -0.05 -0.04 7.74 7.64 2qweA1 THR 401 H -0.10 -0.06 -0.68 -0.55 8.28 6.89 2qweA1 THR 401 HA -0.25 0.22 0.74 -0.75 4.39 4.35 2qweA1 THR 401 HB -0.14 0.02 0.14 -0.04 4.32 4.30 2qweA1 THR 401 HG23 -0.09 0.00 -0.05 -0.04 1.22 1.04 2qweA1 ASP 402 H -0.20 0.54 -0.26 -0.55 8.40 7.94 2qweA1 ASP 402 HA -0.36 0.13 0.77 -0.75 4.63 4.42 2qweA1 ASP 402 HB2 -0.05 0.01 0.05 -0.04 2.71 2.68 2qweA1 ASP 402 HB3 -0.02 0.02 0.08 -0.04 2.70 2.74 2qweA1 TRP 403 H -0.12 0.06 0.16 -0.55 7.97 7.53 2qweA1 TRP 403 HA 0.05 0.16 0.83 -0.75 4.62 4.91 2qweA1 TRP 403 HB2 0.04 -0.10 0.21 -0.04 3.23 3.34 2qweA1 TRP 403 HB3 0.04 0.24 0.20 -0.04 3.23 3.67 2qweA1 TRP 403 HD1 0.00 -0.08 0.10 -0.04 7.22 7.20 2qweA1 TRP 403 HE1 -0.03 -0.04 -0.03 -0.04 10.20 10.06 2qweA1 TRP 403 HE3 0.03 0.40 0.06 -0.04 7.59 8.04 2qweA1 TRP 403 HZ2 -0.03 0.02 -0.05 -0.04 7.44 7.34 2qweA1 TRP 403 HZ3 0.01 -0.08 -0.19 -0.04 7.13 6.83 2qweA1 TRP 403 HH2 -0.01 -0.00 -0.05 -0.04 7.19 7.08 2qweA1 SER 404 H 0.37 0.54 0.15 -0.55 8.46 8.98 2qweA1 SER 404 HA 0.20 0.11 0.81 -0.75 4.49 4.85 2qweA1 SER 404 HB2 0.24 0.02 0.06 -0.04 3.95 4.24 2qweA1 SER 404 HB3 0.24 -0.14 -0.25 -0.04 3.93 3.75 2qweA1 GLY 405 H 0.23 0.31 0.19 -0.55 8.43 8.61 2qweA1 GLY 405 HA2 0.21 -0.01 0.42 -0.51 4.01 4.12 2qweA1 GLY 405 HA3 0.17 0.00 0.63 -0.51 4.01 4.30 2qweA1 TYR 406 H 0.33 0.02 0.23 -0.55 8.29 8.32 2qweA1 TYR 406 HA 0.12 0.28 0.50 -0.75 4.56 4.71 2qweA1 TYR 406 HB2 0.18 -0.13 0.19 -0.04 3.06 3.26 2qweA1 TYR 406 HB3 0.21 0.14 0.08 -0.04 2.98 3.37 2qweA1 TYR 406 HD2 0.12 0.02 0.11 -0.04 7.15 7.36 2qweA1 TYR 406 HE2 0.08 0.07 0.12 -0.04 6.85 7.09 2qweA1 SER 407 H 0.07 0.47 0.16 -0.55 8.46 8.62 2qweA1 SER 407 HA -0.44 0.16 0.69 -0.75 4.49 4.15 2qweA1 SER 407 HB2 0.03 -0.03 0.11 -0.04 3.95 4.02 2qweA1 SER 407 HB3 -0.30 -0.02 0.08 -0.04 3.93 3.66 2qweA1 GLY 408 H -1.23 0.33 0.34 -0.55 8.43 7.33 2qweA1 GLY 408 HA2 -0.07 0.19 0.62 -0.51 4.01 4.23 2qweA1 GLY 408 HA3 -0.07 0.09 0.32 -0.51 4.01 3.84 2qweA1 SER 409 H -0.01 0.16 0.26 -0.55 8.46 8.32 2qweA1 SER 409 HA -0.16 0.26 1.06 -0.75 4.49 4.90 2qweA1 SER 409 HB2 0.01 -0.02 0.08 -0.04 3.95 3.99 2qweA1 SER 409 HB3 -0.24 -0.03 0.03 -0.04 3.93 3.65 2qweA1 PHE 410 H -0.04 0.58 0.33 -0.55 8.34 8.66 2qweA1 PHE 410 HA 0.15 0.13 0.47 -0.75 4.62 4.62 2qweA1 PHE 410 HB2 0.13 -0.06 0.17 -0.04 3.15 3.34 2qweA1 PHE 410 HB3 0.15 0.17 0.09 -0.04 3.06 3.42 2qweA1 PHE 410 HD2 0.09 0.01 -0.35 -0.04 7.28 6.99 2qweA1 PHE 410 HE2 -0.10 0.03 -0.30 -0.04 7.38 6.96 2qweA1 PHE 410 HZ -0.29 -0.00 -0.18 -0.04 7.32 6.81 2qweA1 MET 411 H 0.13 0.31 0.28 -0.55 8.47 8.65 2qweA1 MET 411 HA -0.46 0.22 0.67 -0.75 4.52 4.20 2qweA1 MET 411 HB2 -1.16 -0.05 -0.05 -0.04 2.15 0.86 2qweA1 MET 411 HB3 -0.58 0.00 -0.07 -0.04 2.03 1.34 2qweA1 MET 411 HG2 -0.24 0.10 0.11 -0.04 2.63 2.55 2qweA1 MET 411 HG3 -0.02 -0.05 -0.28 -0.04 2.56 2.18 2qweA1 MET 411 HE3 0.17 -0.03 -0.02 -0.04 2.10 2.19 2qweA1 ASP 412 H -0.22 0.27 0.11 -0.55 8.40 8.02 2qweA1 ASP 412 HA 0.23 0.13 0.79 -0.75 4.63 5.02 2qweA1 ASP 412 HB2 0.16 0.04 0.04 -0.04 2.71 2.91 2qweA1 ASP 412 HB3 0.04 0.03 0.23 -0.04 2.70 2.95 2qweA1 TYR 12 H -0.06 0.29 0.07 -0.55 8.29 8.04 2qweA1 TYR 12 HA -0.48 0.10 0.44 -0.75 4.56 3.86 2qweA1 TYR 12 HB2 -1.92 0.03 0.03 -0.04 3.06 1.16 2qweA1 TYR 12 HB3 -0.94 0.01 0.11 -0.04 2.98 2.12 2qweA1 TYR 12 HD2 -0.82 0.01 0.07 -0.04 7.15 6.37 2qweA1 TYR 12 HE2 -0.18 0.14 0.13 -0.04 6.85 6.90 2qweA1 TRP 12 H 0.33 -0.02 -0.56 -0.55 7.97 7.17 2qweA1 TRP 12 HA 0.13 0.26 0.87 -0.75 4.62 5.12 2qweA1 TRP 12 HB2 0.05 0.03 0.01 -0.04 3.23 3.28 2qweA1 TRP 12 HB3 0.05 0.09 0.20 -0.04 3.23 3.53 2qweA1 TRP 12 HD1 0.07 0.06 0.01 -0.04 7.22 7.32 2qweA1 TRP 12 HE1 0.11 0.01 -0.03 -0.04 10.20 10.25 2qweA1 TRP 12 HE3 0.11 -0.00 -0.18 -0.04 7.59 7.47 2qweA1 TRP 12 HZ2 0.19 -0.08 -0.27 -0.04 7.44 7.24 2qweA1 TRP 12 HZ3 0.22 0.04 0.01 -0.04 7.13 7.36 2qweA1 TRP 12 HH2 0.15 0.14 0.07 -0.04 7.19 7.51 2qweA1 ALA 413 H 0.12 0.21 -0.22 -0.55 8.40 7.96 2qweA1 ALA 413 HA 0.13 0.05 0.52 -0.75 4.34 4.28 2qweA1 ALA 413 HB3 0.07 -0.01 0.15 -0.04 1.41 1.57 2qweA1 GLU 414 H 0.06 0.02 0.16 -0.55 8.60 8.29 2qweA1 GLU 414 HA 0.05 0.17 0.64 -0.75 4.29 4.40 2qweA1 GLU 414 HB2 0.03 -0.04 0.06 -0.04 2.09 2.10 2qweA1 GLU 414 HB3 0.03 -0.08 0.16 -0.04 1.99 2.05 2qweA1 GLU 414 HG2 0.05 -0.01 0.09 -0.04 2.34 2.43 2qweA1 GLU 414 HG3 0.03 -0.01 0.06 -0.04 2.34 2.38 2qweA1 GLY 415 H 0.01 0.07 0.14 -0.55 8.43 8.11 2qweA1 GLY 415 HA2 -0.01 -0.03 0.38 -0.51 4.01 3.84 2qweA1 GLY 415 HA3 -0.01 0.18 0.81 -0.51 4.01 4.48 2qweA1 GLU 416 H -0.04 0.08 0.16 -0.55 8.60 8.26 2qweA1 GLU 416 HA -0.06 0.22 0.70 -0.75 4.29 4.40 2qweA1 GLU 416 HB2 -0.04 -0.03 0.10 -0.04 2.09 2.07 2qweA1 GLU 416 HB3 -0.05 0.02 0.11 -0.04 1.99 2.02 2qweA1 GLU 416 HG2 -0.03 0.01 0.03 -0.04 2.34 2.31 2qweA1 GLU 416 HG3 -0.03 0.06 -0.00 -0.04 2.34 2.33 2qweA1 CYS 417 H -0.08 0.20 -0.05 -0.55 8.50 8.03 2qweA1 CYS 417 HA -0.23 0.17 0.79 -0.75 4.58 4.56 2qweA1 CYS 417 HB2 -0.08 0.09 -0.31 -0.04 2.97 2.63 2qweA1 CYS 417 HB3 -0.08 0.03 -0.27 -0.04 2.97 2.61 2qweA1 TYR 418 H -0.11 0.54 0.12 -0.55 8.29 8.29 2qweA1 TYR 418 HA -0.13 0.18 0.72 -0.75 4.56 4.58 2qweA1 TYR 418 HB2 -0.03 -0.02 -0.03 -0.04 3.06 2.93 2qweA1 TYR 418 HB3 -0.19 -0.00 -0.11 -0.04 2.98 2.64 2qweA1 TYR 418 HD2 0.01 0.10 -0.03 -0.04 7.15 7.19 2qweA1 TYR 418 HE2 0.05 0.04 0.01 -0.04 6.85 6.91 2qweA1 ARG 419 H -0.06 0.22 0.12 -0.55 8.46 8.18 2qweA1 ARG 419 HA -0.18 0.02 0.68 -0.75 4.34 4.11 2qweA1 ARG 419 HB2 -0.09 0.02 0.06 -0.04 1.90 1.85 2qweA1 ARG 419 HB3 -0.12 -0.04 0.21 -0.04 1.80 1.81 2qweA1 ARG 419 HG2 -0.22 0.02 -0.12 -0.04 1.67 1.30 2qweA1 ARG 419 HG3 -0.19 0.04 0.03 -0.04 1.67 1.52 2qweA1 ARG 419 HD2 -0.02 -0.07 0.02 -0.04 3.22 3.10 2qweA1 ARG 419 HD3 0.10 0.12 -0.01 -0.04 3.22 3.39 2qweA1 ALA 420 H -0.35 0.14 0.19 -0.55 8.40 7.83 2qweA1 ALA 420 HA -0.44 0.05 0.48 -0.75 4.34 3.68 2qweA1 ALA 420 HB3 -1.07 0.01 0.09 -0.04 1.41 0.40 2qweA1 CYS 421 H -0.27 0.34 0.45 -0.55 8.50 8.47 2qweA1 CYS 421 HA -0.20 0.14 1.00 -0.75 4.58 4.76 2qweA1 CYS 421 HB2 -1.89 0.12 0.06 -0.04 2.97 1.22 2qweA1 CYS 421 HB3 -1.13 0.04 0.17 -0.04 2.97 2.00 2qweA1 PHE 422 H -0.47 0.66 0.43 -0.55 8.34 8.41 2qweA1 PHE 422 HA -0.27 0.22 0.74 -0.75 4.62 4.57 2qweA1 PHE 422 HB2 -1.34 0.10 0.11 -0.04 3.15 1.98 2qweA1 PHE 422 HB3 -0.88 0.00 -0.19 -0.04 3.06 1.95 2qweA1 PHE 422 HD2 -0.55 0.07 -0.39 -0.04 7.28 6.36 2qweA1 PHE 422 HE2 -1.00 -0.01 -0.27 -0.04 7.38 6.05 2qweA1 PHE 422 HZ -0.34 -0.01 -0.23 -0.04 7.32 6.71 2qweA1 TYR 423 H -0.47 0.45 0.38 -0.55 8.29 8.09 2qweA1 TYR 423 HA -0.16 0.18 1.10 -0.75 4.56 4.93 2qweA1 TYR 423 HB2 -0.17 0.04 -0.02 -0.04 3.06 2.86 2qweA1 TYR 423 HB3 -0.08 -0.07 -0.13 -0.04 2.98 2.65 2qweA1 TYR 423 HD2 0.04 -0.01 -0.36 -0.04 7.15 6.77 2qweA1 TYR 423 HE2 0.11 0.01 -0.20 -0.04 6.85 6.73 2qweA1 VAL 424 H 0.01 0.69 0.36 -0.55 8.24 8.75 2qweA1 VAL 424 HA -0.16 0.31 0.95 -0.75 4.13 4.49 2qweA1 VAL 424 HB -0.05 -0.08 0.00 -0.04 2.12 1.95 2qweA1 VAL 424 HG13 -0.21 0.05 -0.12 -0.04 0.97 0.65 2qweA1 VAL 424 HG23 -0.31 -0.01 -0.22 -0.04 0.95 0.37 2qweA1 GLU 425 H 0.14 0.96 0.15 -0.55 8.60 9.31 2qweA1 GLU 425 HA 0.12 0.09 0.71 -0.75 4.29 4.45 2qweA1 GLU 425 HB2 0.25 0.05 0.03 -0.04 2.09 2.38 2qweA1 GLU 425 HB3 0.21 -0.07 0.17 -0.04 1.99 2.26 2qweA1 GLU 425 HG2 0.07 0.02 -0.34 -0.04 2.34 2.05 2qweA1 GLU 425 HG3 0.07 0.00 -0.06 -0.04 2.34 2.31 2qweA1 LEU 426 H 0.09 0.62 0.21 -0.55 8.37 8.74 2qweA1 LEU 426 HA 0.16 0.24 0.65 -0.75 4.35 4.64 2qweA1 LEU 426 HB2 0.11 -0.25 0.16 -0.04 1.64 1.62 2qweA1 LEU 426 HB3 0.15 -0.00 0.08 -0.04 1.64 1.82 2qweA1 LEU 426 HG 0.09 0.06 -0.23 -0.04 1.64 1.52 2qweA1 LEU 426 HD13 0.11 -0.06 -0.23 -0.04 0.93 0.71 2qweA1 LEU 426 HD23 0.12 0.04 -0.20 -0.04 0.89 0.82 2qweA1 ILE 427 H 0.14 0.67 -0.01 -0.55 8.25 8.50 2qweA1 ILE 427 HA 0.06 0.12 0.68 -0.75 4.18 4.29 2qweA1 ILE 427 HB 0.00 0.03 0.19 -0.04 1.89 2.07 2qweA1 ILE 427 HG12 -0.02 -0.01 0.04 -0.04 1.49 1.47 2qweA1 ILE 427 HG13 0.06 -0.01 0.04 -0.04 1.21 1.25 2qweA1 ILE 427 HG23 -0.08 0.02 -0.06 -0.04 0.93 0.77 2qweA1 ILE 427 HD13 -0.04 -0.01 0.15 -0.04 0.88 0.94 2qweA1 ARG 428 H 0.09 0.66 0.33 -0.55 8.46 8.98 2qweA1 ARG 428 HA -0.01 0.12 0.88 -0.75 4.34 4.59 2qweA1 ARG 428 HB2 0.30 -0.04 -0.09 -0.04 1.90 2.03 2qweA1 ARG 428 HB3 0.21 -0.05 -0.02 -0.04 1.80 1.91 2qweA1 ARG 428 HG2 0.16 0.14 -0.25 -0.04 1.67 1.67 2qweA1 ARG 428 HG3 0.18 -0.13 -0.12 -0.04 1.67 1.57 2qweA1 ARG 428 HD2 0.27 0.41 -0.17 -0.04 3.22 3.68 2qweA1 ARG 428 HD3 0.22 -0.16 -0.07 -0.04 3.22 3.18 2qweA1 GLY 429 H -0.26 0.06 0.16 -0.55 8.43 7.84 2qweA1 GLY 429 HA2 -0.78 0.05 0.38 -0.51 4.01 3.15 2qweA1 GLY 429 HA3 -0.55 0.22 0.81 -0.51 4.01 3.98 2qweA1 ARG 430 H -0.33 0.67 0.28 -0.55 8.46 8.54 2qweA1 ARG 430 HA -0.30 -0.09 0.24 -0.75 4.34 3.42 2qweA1 ARG 430 HB2 -0.18 -0.00 -0.10 -0.04 1.90 1.58 2qweA1 ARG 430 HB3 -0.19 -0.01 -0.03 -0.04 1.80 1.52 2qweA1 ARG 430 HG2 -0.33 -0.06 -0.10 -0.04 1.67 1.14 2qweA1 ARG 430 HG3 -0.39 0.14 -0.05 -0.04 1.67 1.33 2qweA1 ARG 430 HD2 -0.14 -0.01 -0.15 -0.04 3.22 2.88 2qweA1 ARG 430 HD3 -0.18 -0.06 -0.03 -0.04 3.22 2.91 2qweA1 PRO 431 HA -0.21 0.04 0.30 -0.51 4.44 4.06 2qweA1 PRO 431 HB2 -0.14 0.03 -0.01 -0.04 2.28 2.11 2qweA1 PRO 431 HB3 -0.12 0.04 0.06 -0.04 2.02 1.96 2qweA1 PRO 431 HG2 -0.21 -0.00 0.03 -0.04 2.03 1.81 2qweA1 PRO 431 HG3 -0.11 0.07 0.07 -0.04 2.03 2.01 2qweA1 PRO 431 HD2 -0.20 0.11 0.35 -0.04 3.68 3.90 2qweA1 PRO 431 HD3 -0.13 0.14 0.16 -0.04 3.65 3.78 2qweA1 LYS 432 H -0.43 0.25 -0.01 -0.55 8.42 7.68 2qweA1 LYS 432 HA -0.30 0.09 0.47 -0.75 4.32 3.83 2qweA1 LYS 432 HB2 -1.26 0.07 0.06 -0.04 1.87 0.69 2qweA1 LYS 432 HB3 -1.12 -0.04 0.01 -0.04 1.79 0.60 2qweA1 LYS 432 HG2 -0.58 0.02 0.04 -0.04 1.46 0.90 2qweA1 LYS 432 HG3 -1.46 0.01 0.01 -0.04 1.46 -0.03 2qweA1 LYS 432 HD2 -0.20 -0.02 0.02 -0.04 1.69 1.45 2qweA1 LYS 432 HD3 -0.24 0.01 -0.09 -0.04 1.68 1.32 2qweA1 LYS 432 HE2 -0.11 0.04 -0.01 -0.04 2.99 2.87 2qweA1 LYS 432 HE3 -0.04 -0.06 -0.02 -0.04 2.99 2.83 2qweA1 GLU 433 H -0.41 0.78 -0.17 -0.55 8.60 8.26 2qweA1 GLU 433 HA -0.17 0.12 0.82 -0.75 4.29 4.31 2qweA1 GLU 433 HB2 -0.35 -0.10 0.27 -0.04 2.09 1.87 2qweA1 GLU 433 HB3 -0.18 -0.08 0.11 -0.04 1.99 1.81 2qweA1 GLU 433 HG2 0.08 0.08 -0.11 -0.04 2.34 2.35 2qweA1 GLU 433 HG3 -0.47 0.04 -0.15 -0.04 2.34 1.71 2qweA1 ASP 434 H -0.23 0.27 -0.15 -0.55 8.40 7.73 2qweA1 ASP 434 HA -0.42 0.29 0.61 -0.75 4.63 4.36 2qweA1 ASP 434 HB2 -0.39 0.02 0.13 -0.04 2.71 2.42 2qweA1 ASP 434 HB3 -0.28 0.09 -0.02 -0.04 2.70 2.45 2qweA1 LYS 435 H -0.27 0.01 -0.35 -0.55 8.42 7.26 2qweA1 LYS 435 HA -0.26 0.11 0.48 -0.75 4.32 3.89 2qweA1 LYS 435 HB2 -0.15 -0.07 -0.05 -0.04 1.87 1.56 2qweA1 LYS 435 HB3 -0.11 0.04 -0.01 -0.04 1.79 1.67 2qweA1 LYS 435 HG2 -0.11 0.05 -0.01 -0.04 1.46 1.35 2qweA1 LYS 435 HG3 -0.12 -0.05 -0.03 -0.04 1.46 1.21 2qweA1 LYS 435 HD2 -0.05 -0.06 -0.04 -0.04 1.69 1.50 2qweA1 LYS 435 HD3 -0.04 0.03 -0.02 -0.04 1.68 1.60 2qweA1 LYS 435 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.89 2qweA1 LYS 435 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 2qweA1 VAL 436 H -0.48 0.14 -0.26 -0.55 8.24 7.09 2qweA1 VAL 436 HA -0.26 0.22 0.75 -0.75 4.13 4.09 2qweA1 VAL 436 HB -1.39 -0.08 0.06 -0.04 2.12 0.67 2qweA1 VAL 436 HG13 -0.20 0.01 -0.14 -0.04 0.97 0.61 2qweA1 VAL 436 HG23 -1.39 0.01 -0.00 -0.04 0.95 -0.48 2qweA1 TRP 437 H 0.04 0.17 0.09 -0.55 7.97 7.73 2qweA1 TRP 437 HA -0.17 0.23 0.75 -0.75 4.62 4.68 2qweA1 TRP 437 HB2 0.01 0.03 0.07 -0.04 3.23 3.30 2qweA1 TRP 437 HB3 -0.02 -0.11 0.19 -0.04 3.23 3.24 2qweA1 TRP 437 HD1 -0.02 0.03 0.01 -0.04 7.22 7.19 2qweA1 TRP 437 HE1 -0.03 0.01 -0.02 -0.04 10.20 10.12 2qweA1 TRP 437 HE3 -0.06 -0.07 0.08 -0.04 7.59 7.50 2qweA1 TRP 437 HZ2 -0.03 -0.01 -0.01 -0.04 7.44 7.35 2qweA1 TRP 437 HZ3 -0.04 -0.02 0.01 -0.04 7.13 7.04 2qweA1 TRP 437 HH2 -0.03 -0.02 -0.00 -0.04 7.19 7.10 2qweA1 TRP 438 H -0.60 0.02 -0.18 -0.55 7.97 6.66 2qweA1 TRP 438 HA 0.01 0.20 0.94 -0.75 4.62 5.01 2qweA1 TRP 438 HB2 -0.05 0.03 0.06 -0.04 3.23 3.23 2qweA1 TRP 438 HB3 0.01 0.08 -0.09 -0.04 3.23 3.19 2qweA1 TRP 438 HD1 0.04 0.03 -0.03 -0.04 7.22 7.22 2qweA1 TRP 438 HE1 -0.10 0.07 -0.02 -0.04 10.20 10.11 2qweA1 TRP 438 HE3 -0.15 0.06 -0.62 -0.04 7.59 6.85 2qweA1 TRP 438 HZ2 -1.56 0.01 -0.10 -0.04 7.44 5.75 2qweA1 TRP 438 HZ3 -0.19 0.02 -0.43 -0.04 7.13 6.48 2qweA1 TRP 438 HH2 -0.47 -0.09 -0.19 -0.04 7.19 6.41 2qweA1 THR 439 H 0.29 0.37 0.09 -0.55 8.28 8.48 2qweA1 THR 439 HA 0.13 0.12 0.86 -0.75 4.39 4.74 2qweA1 THR 439 HB 0.03 0.17 -0.11 -0.04 4.32 4.36 2qweA1 THR 439 HG23 -0.02 0.02 -0.01 -0.04 1.22 1.16 2qweA1 SER 440 H 0.28 0.61 0.32 -0.55 8.46 9.12 2qweA1 SER 440 HA 0.02 0.56 0.66 -0.75 4.49 4.98 2qweA1 SER 440 HB2 -0.16 0.02 -0.09 -0.04 3.95 3.68 2qweA1 SER 440 HB3 -0.17 -0.07 0.06 -0.04 3.93 3.70 2qweA1 ASN 441 H -0.03 0.26 0.24 -0.55 8.53 8.45 2qweA1 ASN 441 HA 0.07 0.18 0.64 -0.75 4.76 4.89 2qweA1 ASN 441 HB2 0.06 -0.02 -0.15 -0.04 2.88 2.73 2qweA1 ASN 441 HB3 0.03 0.13 -0.35 -0.04 2.79 2.56 2qweA1 ASN 441 HD21 0.06 -0.04 -0.33 -0.04 7.03 6.67 2qweA1 ASN 441 HD22 0.05 0.34 -0.28 -0.04 7.74 7.80 2qweA1 SER 442 H 0.07 0.49 0.31 -0.55 8.46 8.79 2qweA1 SER 442 HA 0.06 0.14 0.74 -0.75 4.49 4.67 2qweA1 SER 442 HB2 0.09 -0.25 0.23 -0.04 3.95 3.97 2qweA1 SER 442 HB3 0.07 -0.14 0.01 -0.04 3.93 3.83 2qweA1 ILE 443 H 0.07 0.03 0.22 -0.55 8.25 8.02 2qweA1 ILE 443 HA -0.01 0.38 1.13 -0.75 4.18 4.93 2qweA1 ILE 443 HB -0.36 -0.13 0.02 -0.04 1.89 1.38 2qweA1 ILE 443 HG12 -0.14 0.10 -0.18 -0.04 1.49 1.24 2qweA1 ILE 443 HG13 0.00 -0.13 -0.34 -0.04 1.21 0.70 2qweA1 ILE 443 HG23 -0.55 0.02 -0.28 -0.04 0.93 0.08 2qweA1 ILE 443 HD13 -0.43 0.03 -0.08 -0.04 0.88 0.36 2qweA1 VAL 444 H -0.01 0.65 0.35 -0.55 8.24 8.68 2qweA1 VAL 444 HA -0.04 0.18 0.96 -0.75 4.13 4.48 2qweA1 VAL 444 HB 0.05 0.02 0.01 -0.04 2.12 2.16 2qweA1 VAL 444 HG13 0.03 0.02 -0.02 -0.04 0.97 0.96 2qweA1 VAL 444 HG23 -0.23 0.01 0.03 -0.04 0.95 0.72 2qweA1 SER 445 H -0.11 0.70 0.42 -0.55 8.46 8.92 2qweA1 SER 445 HA -0.28 0.19 0.88 -0.75 4.49 4.53 2qweA1 SER 445 HB2 0.21 0.23 0.14 -0.04 3.95 4.49 2qweA1 SER 445 HB3 0.04 -0.05 -0.11 -0.04 3.93 3.77 2qweA1 MET 446 H -0.83 0.58 0.36 -0.55 8.47 8.03 2qweA1 MET 446 HA -0.24 0.15 1.02 -0.75 4.52 4.69 2qweA1 MET 446 HB2 -0.76 -0.04 -0.15 -0.04 2.15 1.16 2qweA1 MET 446 HB3 -0.08 0.12 -0.04 -0.04 2.03 1.99 2qweA1 MET 446 HG2 -0.58 -0.13 -0.37 -0.04 2.63 1.51 2qweA1 MET 446 HG3 -0.15 0.01 -0.21 -0.04 2.56 2.16 2qweA1 MET 446 HE3 0.32 -0.00 -0.31 -0.04 2.10 2.07 2qweA1 CYS 447 H -0.46 0.56 0.31 -0.55 8.50 8.36 2qweA1 CYS 447 HA -0.17 0.23 1.00 -0.75 4.58 4.89 2qweA1 CYS 447 HB2 -0.53 -0.02 -0.02 -0.04 2.97 2.37 2qweA1 CYS 447 HB3 -0.28 0.03 0.06 -0.04 2.97 2.74 2qweA1 SER 448 H -0.35 0.47 0.21 -0.55 8.46 8.25 2qweA1 SER 448 HA -0.93 0.20 0.75 -0.75 4.49 3.77 2qweA1 SER 448 HB2 -0.92 0.02 0.10 -0.04 3.95 3.11 2qweA1 SER 448 HB3 -1.35 0.00 0.08 -0.04 3.93 2.62 2qweA1 SER 449 H -0.54 0.65 0.35 -0.55 8.46 8.37 2qweA1 SER 449 HA -0.10 0.16 0.85 -0.75 4.49 4.64 2qweA1 SER 449 HB2 0.07 0.07 -0.12 -0.04 3.95 3.93 2qweA1 SER 449 HB3 -0.14 0.04 -0.11 -0.04 3.93 3.68 2qweA1 THR 450 H -0.13 0.14 0.15 -0.55 8.28 7.88 2qweA1 THR 450 HA -0.24 0.21 0.76 -0.75 4.39 4.37 2qweA1 THR 450 HB -0.09 0.01 0.13 -0.04 4.32 4.33 2qweA1 THR 450 HG23 -0.11 0.03 0.05 -0.04 1.22 1.15 2qweA1 GLU 451 H -0.12 -0.08 -0.18 -0.55 8.60 7.68 2qweA1 GLU 451 HA 0.01 0.16 0.54 -0.75 4.29 4.24 2qweA1 GLU 451 HB2 -0.02 -0.04 -0.10 -0.04 2.09 1.89 2qweA1 GLU 451 HB3 0.04 0.02 -0.05 -0.04 1.99 1.96 2qweA1 GLU 451 HG2 -0.03 -0.08 -0.01 -0.04 2.34 2.18 2qweA1 GLU 451 HG3 0.00 0.04 -0.03 -0.04 2.34 2.31 2qweA1 PHE 452 H 0.24 0.16 -0.04 -0.55 8.34 8.15 2qweA1 PHE 452 HA 0.04 0.28 0.61 -0.75 4.62 4.80 2qweA1 PHE 452 HB2 0.03 -0.07 0.17 -0.04 3.15 3.24 2qweA1 PHE 452 HB3 0.06 0.05 0.10 -0.04 3.06 3.22 2qweA1 PHE 452 HD2 0.06 -0.02 0.01 -0.04 7.28 7.28 2qweA1 PHE 452 HE2 0.06 -0.01 0.01 -0.04 7.38 7.40 2qweA1 PHE 452 HZ 0.05 -0.03 -0.01 -0.04 7.32 7.28 2qweA1 LEU 453 H 0.05 0.17 -0.25 -0.55 8.37 7.78 2qweA1 LEU 453 HA 0.10 0.03 0.50 -0.75 4.35 4.23 2qweA1 LEU 453 HB2 0.11 0.04 -0.07 -0.04 1.64 1.69 2qweA1 LEU 453 HB3 0.12 0.10 -0.00 -0.04 1.64 1.81 2qweA1 LEU 453 HG 0.02 -0.06 -0.23 -0.04 1.64 1.33 2qweA1 LEU 453 HD13 0.12 0.02 -0.14 -0.04 0.93 0.88 2qweA1 LEU 453 HD23 0.05 -0.01 -0.11 -0.04 0.89 0.77 2qweA1 GLY 454 H 0.09 0.03 0.16 -0.55 8.43 8.16 2qweA1 GLY 454 HA2 0.11 0.07 0.44 -0.51 4.01 4.12 2qweA1 GLY 454 HA3 0.06 0.01 0.35 -0.51 4.01 3.92 2qweA1 GLN 455 H 0.13 0.09 0.22 -0.55 8.47 8.37 2qweA1 GLN 455 HA 0.27 0.25 1.05 -0.75 4.36 5.17 2qweA1 GLN 455 HB2 0.26 0.17 0.16 -0.04 2.15 2.69 2qweA1 GLN 455 HB3 0.23 0.04 0.09 -0.04 2.02 2.34 2qweA1 GLN 455 HG2 0.14 -0.06 0.15 -0.04 2.40 2.60 2qweA1 GLN 455 HG3 0.16 -0.00 -0.14 -0.04 2.39 2.37 2qweA1 GLN 455 HE21 0.12 0.01 0.00 -0.04 6.97 7.07 2qweA1 GLN 455 HE22 0.11 -0.01 0.03 -0.04 7.69 7.78 2qweA1 TRP 456 H 0.40 0.34 0.25 -0.55 7.97 8.41 2qweA1 TRP 456 HA -0.11 0.11 0.73 -0.75 4.62 4.59 2qweA1 TRP 456 HB2 -0.11 -0.03 -0.10 -0.04 3.23 2.96 2qweA1 TRP 456 HB3 -0.72 0.03 -0.10 -0.04 3.23 2.40 2qweA1 TRP 456 HD1 -0.17 -0.03 0.18 -0.04 7.22 7.16 2qweA1 TRP 456 HE1 -0.15 -0.04 0.05 -0.04 10.20 10.03 2qweA1 TRP 456 HE3 -0.87 -0.02 -0.04 -0.04 7.59 6.62 2qweA1 TRP 456 HZ2 -0.12 -0.03 0.02 -0.04 7.44 7.27 2qweA1 TRP 456 HZ3 -0.05 -0.01 -0.02 -0.04 7.13 7.01 2qweA1 TRP 456 HH2 -0.07 -0.02 0.00 -0.04 7.19 7.07 2qweA1 ASP 457 H -0.34 0.14 0.15 -0.55 8.40 7.81 2qweA1 ASP 457 HA 0.00 0.33 0.66 -0.75 4.63 4.87 2qweA1 ASP 457 HB2 -0.05 -0.18 -0.07 -0.04 2.71 2.36 2qweA1 ASP 457 HB3 -0.01 0.00 -0.14 -0.04 2.70 2.51 2qweA1 TRP 458 H 0.15 0.59 0.23 -0.55 7.97 8.39 2qweA1 TRP 458 HA -0.26 0.20 0.95 -0.75 4.62 4.76 2qweA1 TRP 458 HB2 0.01 0.04 0.17 -0.04 3.23 3.40 2qweA1 TRP 458 HB3 -0.03 -0.02 0.06 -0.04 3.23 3.20 2qweA1 TRP 458 HD1 0.10 0.15 -0.03 -0.04 7.22 7.41 2qweA1 TRP 458 HE1 0.24 0.00 -0.10 -0.04 10.20 10.31 2qweA1 TRP 458 HE3 -0.09 0.02 -0.03 -0.04 7.59 7.46 2qweA1 TRP 458 HZ2 0.40 -0.03 -0.04 -0.04 7.44 7.73 2qweA1 TRP 458 HZ3 0.09 -0.00 -0.04 -0.04 7.13 7.14 2qweA1 TRP 458 HH2 0.43 -0.01 -0.04 -0.04 7.19 7.53 2qweA1 PRO 459 HA 0.07 0.15 0.51 -0.51 4.44 4.66 2qweA1 PRO 459 HB2 -0.00 -0.10 0.07 -0.04 2.28 2.21 2qweA1 PRO 459 HB3 -0.04 -0.01 0.06 -0.04 2.02 2.00 2qweA1 PRO 459 HG2 -0.07 0.03 -0.06 -0.04 2.03 1.89 2qweA1 PRO 459 HG3 -0.12 0.05 0.00 -0.04 2.03 1.92 2qweA1 PRO 459 HD2 -0.30 0.18 0.13 -0.04 3.68 3.66 2qweA1 PRO 459 HD3 -0.25 0.06 -0.16 -0.04 3.65 3.26 2qweA1 ASP 460 H 0.10 0.17 0.16 -0.55 8.40 8.28 2qweA1 ASP 460 HA 0.11 0.05 0.41 -0.75 4.63 4.45 2qweA1 ASP 460 HB2 0.14 0.15 0.10 -0.04 2.71 3.06 2qweA1 ASP 460 HB3 0.14 -0.03 0.14 -0.04 2.70 2.91 2qweA1 GLY 461 H 0.07 0.06 -0.15 -0.55 8.43 7.86 2qweA1 GLY 461 HA2 0.03 0.02 0.21 -0.51 4.01 3.77 2qweA1 GLY 461 HA3 0.06 0.20 0.48 -0.51 4.01 4.25 2qweA1 ALA 462 H 0.13 -0.00 -0.30 -0.55 8.40 7.69 2qweA1 ALA 462 HA 0.17 0.21 0.63 -0.75 4.34 4.59 2qweA1 ALA 462 HB3 0.29 -0.00 -0.21 -0.04 1.41 1.45 2qweA1 LYS 463 H 0.14 0.25 0.07 -0.55 8.42 8.32 2qweA1 LYS 463 HA -0.03 0.15 0.79 -0.75 4.32 4.48 2qweA1 LYS 463 HB2 -0.92 0.03 0.18 -0.04 1.87 1.12 2qweA1 LYS 463 HB3 -0.52 -0.07 0.04 -0.04 1.79 1.20 2qweA1 LYS 463 HG2 -0.13 0.05 -0.08 -0.04 1.46 1.26 2qweA1 LYS 463 HG3 -0.17 0.07 -0.01 -0.04 1.46 1.31 2qweA1 LYS 463 HD2 -0.72 0.02 0.00 -0.04 1.69 0.95 2qweA1 LYS 463 HD3 -0.33 -0.03 0.00 -0.04 1.68 1.27 2qweA1 LYS 463 HE2 -0.06 0.01 -0.03 -0.04 2.99 2.87 2qweA1 LYS 463 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.96 2qweA1 ILE 464 H 0.08 0.25 0.04 -0.55 8.25 8.07 2qweA1 ILE 464 HA 0.35 0.10 0.28 -0.75 4.18 4.15 2qweA1 ILE 464 HB 0.03 -0.00 0.10 -0.04 1.89 1.98 2qweA1 ILE 464 HG12 0.10 -0.01 -0.01 -0.04 1.49 1.52 2qweA1 ILE 464 HG13 -0.01 0.04 0.04 -0.04 1.21 1.24 2qweA1 ILE 464 HG23 -0.05 0.02 -0.21 -0.04 0.93 0.64 2qweA1 ILE 464 HD13 -0.25 -0.00 -0.01 -0.04 0.88 0.57 2qweA1 GLU 465 H -0.00 0.07 -0.25 -0.55 8.60 7.86 2qweA1 GLU 465 HA 0.06 0.08 0.24 -0.75 4.29 3.92 2qweA1 GLU 465 HB2 0.03 0.06 0.01 -0.04 2.09 2.15 2qweA1 GLU 465 HB3 -0.01 0.01 0.06 -0.04 1.99 2.00 2qweA1 GLU 465 HG2 -0.24 -0.16 -0.07 -0.04 2.34 1.83 2qweA1 GLU 465 HG3 -0.25 0.08 -0.14 -0.04 2.34 1.99 2qweA1 TYR 466 H 0.06 0.32 -0.41 -0.55 8.29 7.70 2qweA1 TYR 466 HA 0.00 0.04 0.41 -0.75 4.56 4.26 2qweA1 TYR 466 HB2 -0.07 0.16 0.07 -0.04 3.06 3.18 2qweA1 TYR 466 HB3 -0.19 0.03 0.01 -0.04 2.98 2.80 2qweA1 TYR 466 HD2 -0.01 0.00 -0.01 -0.04 7.15 7.10 2qweA1 TYR 466 HE2 0.01 0.01 0.00 -0.04 6.85 6.83 2qweA1 PHE 467 H 0.44 0.51 -0.23 -0.55 8.34 8.52 2qweA1 PHE 467 HA 0.19 0.15 0.67 -0.75 4.62 4.88 2qweA1 PHE 467 HB2 0.26 0.13 0.08 -0.04 3.15 3.57 2qweA1 PHE 467 HB3 0.42 -0.03 0.08 -0.04 3.06 3.49 2qweA1 PHE 467 HD2 0.27 0.03 -0.03 -0.04 7.28 7.51 2qweA1 PHE 467 HE2 0.04 -0.05 -0.18 -0.04 7.38 7.14 2qweA1 PHE 467 HZ -0.02 0.22 -0.10 -0.04 7.32 7.37 2qweA1 LEU 468 H 0.20 0.36 -0.48 -0.55 8.37 7.90 2qweA1 LEU 468 HA 0.15 0.18 0.46 -0.75 4.35 4.38 2qweA1 LEU 468 HB2 0.09 0.10 0.09 -0.04 1.64 1.88 2qweA1 LEU 468 HB3 0.07 -0.02 0.04 -0.04 1.64 1.69 2qweA1 LEU 468 HG 0.12 0.05 -0.13 -0.04 1.64 1.64 2qweA1 LEU 468 HD13 0.02 -0.03 -0.05 -0.04 0.93 0.82 2qweA1 LEU 468 HD23 0.02 0.00 -0.32 -0.04 0.89 0.56