============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 64 rings ring int. center anis. iso. PHE 2 1.000 46.580 13.132 -72.528 -99.200 -91.000 PHE 7 1.000 50.864 4.670 -80.741 -99.200 -91.000 TYR 9 0.840 59.458 -1.830 -81.562 -99.200 -91.000 TYR 20 0.840 58.285 -1.969 -90.185 -99.200 -91.000 PHE 35 1.000 55.690 2.311 -82.459 -99.200 -91.000 HIS 38 0.900 49.738 16.100 -79.994 -99.200 -91.000 TRP 42 1.040 55.195 10.598 -87.645 -99.200 -91.000 TRP6 42 1.020 54.400 8.447 -88.226 -99.200 -91.000 PHE 50 1.000 67.957 4.356 -88.566 -99.200 -91.000 TYR 71 0.840 76.905 3.680 -70.765 -99.200 -91.000 TYR 72 0.840 81.069 6.404 -76.803 -99.200 -91.000 TYR 76 0.840 69.778 2.513 -74.930 -99.200 -91.000 TYR 86 0.840 63.701 5.810 -77.322 -99.200 -91.000 PHE 94 1.000 57.268 14.337 -76.654 -99.200 -91.000 TYR 98 0.840 49.076 18.107 -72.605 -99.200 -91.000 PHE 116 1.000 57.155 30.107 -96.691 -99.200 -91.000 TRP 117 1.040 54.109 23.644 -97.886 -99.200 -91.000 TRP6 117 1.020 52.939 22.648 -99.683 -99.200 -91.000 TYR 143 0.840 56.199 6.061-101.343 -99.200 -91.000 PHE 162 1.000 70.338 12.316 -74.054 -99.200 -91.000 PHE 167 1.000 67.744 14.540 -92.886 -99.200 -91.000 HIS 169 0.900 66.836 24.669-100.359 -99.200 -91.000 TYR 179 0.840 61.967 30.173 -96.341 -99.200 -91.000 TYR 184 0.840 64.438 13.851 -88.771 -99.200 -91.000 PHE 187 1.000 65.276 12.376 -73.990 -99.200 -91.000 PHE 191 1.000 71.580 4.582 -70.775 -99.200 -91.000 PHE 193 1.000 73.446 14.086 -69.362 -99.200 -91.000 PHE 195 1.000 72.620 18.300 -60.701 -99.200 -91.000 PHE 212 1.000 71.968 16.525 -54.680 -99.200 -91.000 HIS 222 0.900 69.215 22.444 -73.244 -99.200 -91.000 HIS 226 0.900 69.126 23.946 -78.378 -99.200 -91.000 HIS 229 0.900 65.271 28.726 -79.290 -99.200 -91.000 TYR 232 0.840 57.342 28.898 -84.405 -99.200 -91.000 PHE 242 1.000 80.732 34.227 -72.630 -99.200 -91.000 TYR 249 0.840 86.794 18.889 -66.981 -99.200 -91.000 TYR 250 0.840 95.214 17.930 -63.514 -99.200 -91.000 PHE 259 1.000 76.654 35.169 -78.365 -99.200 -91.000 PHE 265 1.000 72.734 25.629 -70.877 -99.200 -91.000 HIS 268 0.900 75.112 33.962 -64.423 -99.200 -91.000 PHE 272 1.000 77.954 34.339 -68.671 -99.200 -91.000 PHE 281 1.000 71.998 37.384 -82.044 -99.200 -91.000 TYR 284 0.840 69.521 37.813 -89.550 -99.200 -91.000 TYR 285 0.840 66.822 35.164 -86.087 -99.200 -91.000 TYR 286 0.840 59.999 43.727 -87.756 -99.200 -91.000 PHE 289 1.000 59.043 35.339 -87.716 -99.200 -91.000 TYR 311 0.840 44.314 24.518 -94.863 -99.200 -91.000 PHE 316 1.000 53.478 27.849 -94.208 -99.200 -91.000 TYR 320 0.840 56.347 32.029 -90.254 -99.200 -91.000 PHE 330 1.000 48.690 36.375 -95.489 -99.200 -91.000 PHE 337 1.000 59.752 39.138 -84.715 -99.200 -91.000 TYR 341 0.840 63.455 37.008 -81.022 -99.200 -91.000 TYR 348 0.840 57.543 28.411 -75.392 -99.200 -91.000 PHE 353 1.000 59.789 23.654 -70.219 -99.200 -91.000 PHE 356 1.000 55.855 27.248 -65.323 -99.200 -91.000 PHE 357 1.000 58.982 19.756 -65.783 -99.200 -91.000 PHE 365 1.000 78.476 28.180 -69.851 -99.200 -91.000 PHE 368 1.000 82.520 22.449 -67.068 -99.200 -91.000 PHE 373 1.000 74.101 8.624 -61.167 -99.200 -91.000 TYR 383 0.840 60.338 10.786 -63.993 -99.200 -91.000 TYR 386 0.840 50.110 15.869 -62.927 -99.200 -91.000 PHE 389 1.000 64.435 10.183 -61.304 -99.200 -91.000 PHE 400 1.000 64.960 20.588 -55.055 -99.200 -91.000 PHE 412 1.000 68.739 7.957 -59.521 -99.200 -91.000 PHE 418 1.000 82.723 3.796 -72.250 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xtgA1 PRO 2 HA -0.07 -0.04 0.04 -0.51 4.44 3.86 1xtgA1 PRO 2 HB2 -0.60 0.05 0.04 -0.04 2.28 1.73 1xtgA1 PRO 2 HB3 -0.17 -0.05 0.07 -0.04 2.02 1.82 1xtgA1 PRO 2 HG2 -0.72 0.00 -0.07 -0.04 2.03 1.20 1xtgA1 PRO 2 HG3 -0.21 -0.06 -0.09 -0.04 2.03 1.64 1xtgA1 PRO 2 HD2 -1.59 -0.01 -0.09 -0.04 3.68 1.94 1xtgA1 PRO 2 HD3 -0.36 0.02 -0.07 -0.04 3.65 3.19 1xtgA1 PHE 3 H -0.87 0.06 0.04 -0.55 8.34 7.02 1xtgA1 PHE 3 HA -0.37 0.00 0.32 -0.75 4.62 3.82 1xtgA1 PHE 3 HB2 -1.22 0.01 0.10 -0.04 3.15 2.00 1xtgA1 PHE 3 HB3 -0.27 -0.02 0.00 -0.04 3.06 2.73 1xtgA1 PHE 3 HD2 0.04 0.01 -0.11 -0.04 7.28 7.17 1xtgA1 PHE 3 HE2 0.05 0.04 -0.05 -0.04 7.38 7.37 1xtgA1 PHE 3 HZ 0.03 -0.03 -0.04 -0.04 7.32 7.25 1xtgA1 VAL 4 H 0.31 0.12 0.15 -0.55 8.24 8.28 1xtgA1 VAL 4 HA 0.06 0.40 0.90 -0.75 4.13 4.74 1xtgA1 VAL 4 HB 0.07 -0.08 0.27 -0.04 2.12 2.34 1xtgA1 VAL 4 HG13 0.06 -0.01 0.08 -0.04 0.97 1.05 1xtgA1 VAL 4 HG23 -0.04 0.05 0.01 -0.04 0.95 0.92 1xtgA1 ASN 5 H -0.09 0.28 -0.00 -0.55 8.53 8.17 1xtgA1 ASN 5 HA -0.13 0.14 0.65 -0.75 4.76 4.67 1xtgA1 ASN 5 HB2 -0.21 0.03 0.11 -0.04 2.88 2.76 1xtgA1 ASN 5 HB3 -0.23 -0.03 0.18 -0.04 2.79 2.68 1xtgA1 ASN 5 HD21 -0.46 -0.01 -0.06 -0.04 7.03 6.46 1xtgA1 ASN 5 HD22 -0.27 0.02 -0.02 -0.04 7.74 7.43 1xtgA1 LYS 6 H -0.13 0.39 -0.53 -0.55 8.42 7.60 1xtgA1 LYS 6 HA -0.29 0.12 0.75 -0.75 4.32 4.14 1xtgA1 LYS 6 HB2 -0.40 0.02 -0.30 -0.04 1.87 1.15 1xtgA1 LYS 6 HB3 -1.10 0.00 -0.12 -0.04 1.79 0.54 1xtgA1 LYS 6 HG2 -1.43 0.02 -0.13 -0.04 1.46 -0.13 1xtgA1 LYS 6 HG3 -0.84 -0.04 -0.14 -0.04 1.46 0.39 1xtgA1 LYS 6 HD2 -0.26 0.03 0.08 -0.04 1.69 1.50 1xtgA1 LYS 6 HD3 -0.24 0.03 -0.06 -0.04 1.68 1.36 1xtgA1 LYS 6 HE2 -0.07 -0.02 -0.06 -0.04 2.99 2.80 1xtgA1 LYS 6 HE3 -0.15 -0.01 -0.04 -0.04 2.99 2.76 1xtgA1 GLN 7 H -0.26 0.18 0.03 -0.55 8.47 7.87 1xtgA1 GLN 7 HA -0.08 0.16 0.68 -0.75 4.36 4.36 1xtgA1 GLN 7 HB2 -0.08 -0.01 0.20 -0.04 2.15 2.22 1xtgA1 GLN 7 HB3 -0.03 0.02 0.05 -0.04 2.02 2.01 1xtgA1 GLN 7 HG2 -0.04 0.05 -0.06 -0.04 2.40 2.31 1xtgA1 GLN 7 HG3 -0.09 -0.05 -0.07 -0.04 2.39 2.14 1xtgA1 GLN 7 HE21 -0.03 -0.01 -0.01 -0.04 6.97 6.88 1xtgA1 GLN 7 HE22 -0.06 0.02 -0.02 -0.04 7.69 7.59 1xtgA1 PHE 8 H -0.01 0.30 -0.03 -0.55 8.34 8.05 1xtgA1 PHE 8 HA 0.04 0.13 0.71 -0.75 4.62 4.74 1xtgA1 PHE 8 HB2 -0.06 0.02 0.01 -0.04 3.15 3.08 1xtgA1 PHE 8 HB3 -0.12 0.01 -0.19 -0.04 3.06 2.72 1xtgA1 PHE 8 HD2 0.07 0.01 -0.09 -0.04 7.28 7.23 1xtgA1 PHE 8 HE2 -0.02 0.04 -0.16 -0.04 7.38 7.20 1xtgA1 PHE 8 HZ -0.08 0.03 -0.05 -0.04 7.32 7.18 1xtgA1 ASN 9 H 0.25 0.29 0.18 -0.55 8.53 8.71 1xtgA1 ASN 9 HA 0.08 0.16 0.81 -0.75 4.76 5.05 1xtgA1 ASN 9 HB2 0.11 -0.01 0.07 -0.04 2.88 3.01 1xtgA1 ASN 9 HB3 0.09 -0.07 0.03 -0.04 2.79 2.80 1xtgA1 ASN 9 HD21 0.04 0.03 -0.10 -0.04 7.03 6.96 1xtgA1 ASN 9 HD22 0.07 -0.01 -0.02 -0.04 7.74 7.74 1xtgA1 TYR 10 H 0.14 0.15 0.11 -0.55 8.29 8.14 1xtgA1 TYR 10 HA -0.03 0.14 0.27 -0.75 4.56 4.19 1xtgA1 TYR 10 HB2 -0.05 -0.01 0.01 -0.04 3.06 2.97 1xtgA1 TYR 10 HB3 0.04 -0.06 0.06 -0.04 2.98 2.97 1xtgA1 TYR 10 HD2 0.00 -0.04 -0.08 -0.04 7.15 7.00 1xtgA1 TYR 10 HE2 0.17 0.04 -0.04 -0.04 6.85 6.98 1xtgA1 LYS 11 H 0.14 -0.02 -0.27 -0.55 8.42 7.71 1xtgA1 LYS 11 HA -0.03 0.13 0.41 -0.75 4.32 4.08 1xtgA1 LYS 11 HB2 0.05 0.03 0.06 -0.04 1.87 1.98 1xtgA1 LYS 11 HB3 0.10 -0.06 0.03 -0.04 1.79 1.81 1xtgA1 LYS 11 HG2 0.07 -0.01 -0.05 -0.04 1.46 1.43 1xtgA1 LYS 11 HG3 0.09 -0.12 -0.06 -0.04 1.46 1.33 1xtgA1 LYS 11 HD2 0.07 0.20 -0.72 -0.04 1.69 1.20 1xtgA1 LYS 11 HD3 0.05 0.00 -0.24 -0.04 1.68 1.45 1xtgA1 LYS 11 HE2 0.05 -0.01 -0.07 -0.04 2.99 2.92 1xtgA1 LYS 11 HE3 0.07 -0.06 -0.08 -0.04 2.99 2.88 1xtgA1 ASP 12 H 0.12 0.41 -0.45 -0.55 8.40 7.93 1xtgA1 ASP 12 HA 0.06 -0.01 0.38 -0.75 4.63 4.30 1xtgA1 ASP 12 HB2 0.24 0.09 0.10 -0.04 2.71 3.09 1xtgA1 ASP 12 HB3 0.13 0.07 -0.02 -0.04 2.70 2.84 1xtgA1 PRO 13 HA -0.01 0.02 0.46 -0.51 4.44 4.39 1xtgA1 PRO 13 HB2 0.01 0.03 0.04 -0.04 2.28 2.32 1xtgA1 PRO 13 HB3 0.01 0.00 0.13 -0.04 2.02 2.12 1xtgA1 PRO 13 HG2 0.02 -0.01 0.09 -0.04 2.03 2.09 1xtgA1 PRO 13 HG3 0.02 0.06 0.12 -0.04 2.03 2.19 1xtgA1 PRO 13 HD2 0.03 0.05 0.19 -0.04 3.68 3.91 1xtgA1 PRO 13 HD3 0.03 0.08 0.24 -0.04 3.65 3.96 1xtgA1 VAL 14 H -0.02 0.05 0.16 -0.55 8.24 7.87 1xtgA1 VAL 14 HA -0.13 0.10 0.36 -0.75 4.13 3.71 1xtgA1 VAL 14 HB -0.04 -0.05 0.16 -0.04 2.12 2.15 1xtgA1 VAL 14 HG13 -0.22 0.00 -0.06 -0.04 0.97 0.65 1xtgA1 VAL 14 HG23 0.07 -0.01 -0.02 -0.04 0.95 0.96 1xtgA1 ASN 15 H -0.03 0.56 0.46 -0.55 8.53 8.97 1xtgA1 ASN 15 HA 0.01 0.21 0.86 -0.75 4.76 5.09 1xtgA1 ASN 15 HB2 0.02 -0.01 0.20 -0.04 2.88 3.05 1xtgA1 ASN 15 HB3 0.01 0.15 -0.04 -0.04 2.79 2.87 1xtgA1 ASN 15 HD21 0.07 -0.06 -0.00 -0.04 7.03 7.00 1xtgA1 ASN 15 HD22 0.04 0.12 -0.01 -0.04 7.74 7.85 1xtgA1 GLY 16 H 0.01 0.26 0.25 -0.55 8.43 8.41 1xtgA1 GLY 16 HA2 0.06 0.22 0.30 -0.51 4.01 4.08 1xtgA1 GLY 16 HA3 0.04 0.02 0.40 -0.51 4.01 3.96 1xtgA1 VAL 17 H 0.04 -0.14 -0.60 -0.55 8.24 6.99 1xtgA1 VAL 17 HA 0.09 0.26 0.86 -0.75 4.13 4.58 1xtgA1 VAL 17 HB 0.02 -0.14 0.08 -0.04 2.12 2.05 1xtgA1 VAL 17 HG13 0.01 0.01 -0.15 -0.04 0.97 0.80 1xtgA1 VAL 17 HG23 0.02 0.07 -0.09 -0.04 0.95 0.92 1xtgA1 ASP 18 H 0.01 0.06 0.09 -0.55 8.40 8.01 1xtgA1 ASP 18 HA -0.36 0.29 0.95 -0.75 4.63 4.74 1xtgA1 ASP 18 HB2 -0.02 0.16 0.21 -0.04 2.71 3.01 1xtgA1 ASP 18 HB3 -0.08 0.04 -0.05 -0.04 2.70 2.56 1xtgA1 ILE 19 H -0.03 -0.06 -0.02 -0.55 8.25 7.59 1xtgA1 ILE 19 HA -0.49 0.39 0.90 -0.75 4.18 4.23 1xtgA1 ILE 19 HB -0.10 -0.14 0.18 -0.04 1.89 1.79 1xtgA1 ILE 19 HG12 -0.28 0.11 -0.06 -0.04 1.49 1.22 1xtgA1 ILE 19 HG13 0.11 -0.20 -0.43 -0.04 1.21 0.64 1xtgA1 ILE 19 HG23 -0.54 0.05 -0.19 -0.04 0.93 0.21 1xtgA1 ILE 19 HD13 0.27 0.03 -0.10 -0.04 0.88 1.04 1xtgA1 ALA 20 H -0.21 0.67 0.21 -0.55 8.40 8.53 1xtgA1 ALA 20 HA -0.17 0.01 0.60 -0.75 4.34 4.02 1xtgA1 ALA 20 HB3 0.05 0.04 -0.14 -0.04 1.41 1.32 1xtgA1 TYR 21 H 0.04 0.18 0.16 -0.55 8.29 8.12 1xtgA1 TYR 21 HA -0.10 0.21 0.43 -0.75 4.56 4.33 1xtgA1 TYR 21 HB2 -0.07 -0.02 0.08 -0.04 3.06 3.01 1xtgA1 TYR 21 HB3 -0.09 0.04 -0.14 -0.04 2.98 2.75 1xtgA1 TYR 21 HD2 -0.07 0.01 -0.26 -0.04 7.15 6.78 1xtgA1 TYR 21 HE2 -0.04 -0.01 -0.03 -0.04 6.85 6.73 1xtgA1 ILE 22 H -0.07 0.64 0.32 -0.55 8.25 8.59 1xtgA1 ILE 22 HA -0.12 0.24 1.11 -0.75 4.18 4.65 1xtgA1 ILE 22 HB -0.31 0.04 0.01 -0.04 1.89 1.59 1xtgA1 ILE 22 HG12 -0.17 0.17 -0.01 -0.04 1.49 1.44 1xtgA1 ILE 22 HG13 -0.18 -0.06 -0.40 -0.04 1.21 0.54 1xtgA1 ILE 22 HG23 -0.46 0.01 -0.38 -0.04 0.93 0.05 1xtgA1 ILE 22 HD13 -0.30 -0.02 -0.22 -0.04 0.88 0.30 1xtgA1 LYS 23 H -0.16 0.54 0.33 -0.55 8.42 8.58 1xtgA1 LYS 23 HA -0.14 0.16 0.73 -0.75 4.32 4.32 1xtgA1 LYS 23 HB2 -0.16 -0.05 -0.02 -0.04 1.87 1.60 1xtgA1 LYS 23 HB3 -0.14 0.05 -0.19 -0.04 1.79 1.47 1xtgA1 LYS 23 HG2 -0.12 0.09 -0.23 -0.04 1.46 1.16 1xtgA1 LYS 23 HG3 -0.13 -0.07 -0.33 -0.04 1.46 0.89 1xtgA1 LYS 23 HD2 -0.18 -0.08 -0.13 -0.04 1.69 1.25 1xtgA1 LYS 23 HD3 -0.13 0.04 -0.15 -0.04 1.68 1.39 1xtgA1 LYS 23 HE2 -0.09 0.44 -0.10 -0.04 2.99 3.20 1xtgA1 LYS 23 HE3 -0.12 -0.11 -0.08 -0.04 2.99 2.64 1xtgA1 ILE 24 H -0.11 0.26 -0.00 -0.55 8.25 7.84 1xtgA1 ILE 24 HA -0.11 0.23 0.91 -0.75 4.18 4.45 1xtgA1 ILE 24 HB -0.25 -0.06 0.10 -0.04 1.89 1.63 1xtgA1 ILE 24 HG12 -0.06 -0.01 0.07 -0.04 1.49 1.45 1xtgA1 ILE 24 HG13 -0.08 0.02 0.16 -0.04 1.21 1.27 1xtgA1 ILE 24 HG23 0.13 0.02 -0.12 -0.04 0.93 0.92 1xtgA1 ILE 24 HD13 0.13 -0.00 -0.10 -0.04 0.88 0.86 1xtgA1 PRO 25 HA -0.12 0.10 0.20 -0.51 4.44 4.11 1xtgA1 PRO 25 HB2 -0.12 0.05 -0.10 -0.04 2.28 2.06 1xtgA1 PRO 25 HB3 -0.09 -0.01 -0.03 -0.04 2.02 1.85 1xtgA1 PRO 25 HG2 -0.06 0.03 -0.12 -0.04 2.03 1.84 1xtgA1 PRO 25 HG3 -0.08 0.00 -0.06 -0.04 2.03 1.85 1xtgA1 PRO 25 HD2 -0.12 0.30 0.16 -0.04 3.68 3.97 1xtgA1 PRO 25 HD3 -0.11 0.33 0.24 -0.04 3.65 4.07 1xtgA1 ASN 26 H -0.37 0.05 -0.60 -0.55 8.53 7.07 1xtgA1 ASN 26 HA -0.26 0.01 0.41 -0.75 4.76 4.16 1xtgA1 ASN 26 HB2 -2.24 0.03 -0.01 -0.04 2.88 0.62 1xtgA1 ASN 26 HB3 -0.63 -0.04 0.07 -0.04 2.79 2.14 1xtgA1 ASN 26 HD21 -0.34 0.12 0.03 -0.04 7.03 6.80 1xtgA1 ASN 26 HD22 -1.41 -0.04 0.02 -0.04 7.74 6.27 1xtgA1 ALA 27 H -0.46 0.16 -0.04 -0.55 8.40 7.51 1xtgA1 ALA 27 HA 0.07 0.02 0.51 -0.75 4.34 4.18 1xtgA1 ALA 27 HB3 0.13 0.04 0.09 -0.04 1.41 1.63 1xtgA1 GLY 28 H -0.03 0.34 0.24 -0.55 8.43 8.44 1xtgA1 GLY 28 HA2 -0.03 0.02 0.29 -0.51 4.01 3.78 1xtgA1 GLY 28 HA3 -0.01 -0.09 0.32 -0.51 4.01 3.72 1xtgA1 GLN 29 H -0.02 0.06 0.04 -0.55 8.47 8.01 1xtgA1 GLN 29 HA -0.06 0.23 0.82 -0.75 4.36 4.59 1xtgA1 GLN 29 HB2 -0.03 -0.04 0.18 -0.04 2.15 2.22 1xtgA1 GLN 29 HB3 -0.05 0.02 0.12 -0.04 2.02 2.08 1xtgA1 GLN 29 HG2 -0.03 -0.09 -0.06 -0.04 2.40 2.17 1xtgA1 GLN 29 HG3 -0.04 -0.03 -0.01 -0.04 2.39 2.27 1xtgA1 GLN 29 HE21 -0.06 -0.00 -0.07 -0.04 6.97 6.80 1xtgA1 GLN 29 HE22 -0.05 -0.04 -0.05 -0.04 7.69 7.51 1xtgA1 MET 30 H -0.01 0.39 -0.27 -0.55 8.47 8.03 1xtgA1 MET 30 HA 0.03 0.00 0.35 -0.75 4.52 4.14 1xtgA1 MET 30 HB2 0.11 -0.04 0.12 -0.04 2.15 2.30 1xtgA1 MET 30 HB3 0.12 0.00 0.08 -0.04 2.03 2.19 1xtgA1 MET 30 HG2 0.10 -0.04 0.01 -0.04 2.63 2.65 1xtgA1 MET 30 HG3 -0.00 0.30 0.01 -0.04 2.56 2.83 1xtgA1 MET 30 HE3 -0.31 -0.01 -0.04 -0.04 2.10 1.69 1xtgA1 GLN 31 H 0.05 0.07 0.11 -0.55 8.47 8.16 1xtgA1 GLN 31 HA -0.04 0.15 0.59 -0.75 4.36 4.31 1xtgA1 GLN 31 HB2 0.03 -0.06 0.10 -0.04 2.15 2.19 1xtgA1 GLN 31 HB3 0.03 -0.01 0.00 -0.04 2.02 2.01 1xtgA1 GLN 31 HG2 0.00 -0.06 0.01 -0.04 2.40 2.31 1xtgA1 GLN 31 HG3 -0.04 0.13 0.03 -0.04 2.39 2.46 1xtgA1 GLN 31 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.88 1xtgA1 GLN 31 HE22 0.00 -0.03 0.00 -0.04 7.69 7.62 1xtgA1 PRO 32 HA -0.10 0.26 0.47 -0.51 4.44 4.56 1xtgA1 PRO 32 HB2 0.00 -0.07 -0.12 -0.04 2.28 2.06 1xtgA1 PRO 32 HB3 -0.08 0.03 -0.07 -0.04 2.02 1.86 1xtgA1 PRO 32 HG2 -0.14 -0.02 0.08 -0.04 2.03 1.91 1xtgA1 PRO 32 HG3 -0.13 0.03 0.03 -0.04 2.03 1.91 1xtgA1 PRO 32 HD2 -0.07 0.03 0.21 -0.04 3.68 3.80 1xtgA1 PRO 32 HD3 -0.09 0.18 0.15 -0.04 3.65 3.86 1xtgA1 VAL 33 H -0.11 0.47 0.33 -0.55 8.24 8.39 1xtgA1 VAL 33 HA 0.08 0.16 0.95 -0.75 4.13 4.56 1xtgA1 VAL 33 HB -0.09 0.03 -0.02 -0.04 2.12 1.99 1xtgA1 VAL 33 HG13 -0.70 0.05 -0.11 -0.04 0.97 0.17 1xtgA1 VAL 33 HG23 -0.26 0.01 -0.04 -0.04 0.95 0.61 1xtgA1 LYS 34 H 0.08 0.13 0.13 -0.55 8.42 8.21 1xtgA1 LYS 34 HA -0.59 0.09 0.49 -0.75 4.32 3.55 1xtgA1 LYS 34 HB2 -0.51 -0.04 0.08 -0.04 1.87 1.36 1xtgA1 LYS 34 HB3 -0.08 -0.01 0.09 -0.04 1.79 1.76 1xtgA1 LYS 34 HG2 -0.75 0.08 -0.15 -0.04 1.46 0.60 1xtgA1 LYS 34 HG3 -0.99 -0.09 -0.13 -0.04 1.46 0.21 1xtgA1 LYS 34 HD2 -0.47 -0.08 -0.04 -0.04 1.69 1.06 1xtgA1 LYS 34 HD3 -0.67 -0.01 -0.03 -0.04 1.68 0.93 1xtgA1 LYS 34 HE2 -0.52 0.00 -0.06 -0.04 2.99 2.36 1xtgA1 LYS 34 HE3 -0.45 -0.16 -0.10 -0.04 2.99 2.24 1xtgA1 ALA 35 H -0.30 0.77 0.44 -0.55 8.40 8.76 1xtgA1 ALA 35 HA 0.19 0.28 1.06 -0.75 4.34 5.11 1xtgA1 ALA 35 HB3 0.17 -0.03 -0.12 -0.04 1.41 1.39 1xtgA1 PHE 36 H 0.37 0.54 0.34 -0.55 8.34 9.04 1xtgA1 PHE 36 HA -0.35 0.29 1.02 -0.75 4.62 4.83 1xtgA1 PHE 36 HB2 -0.26 -0.04 0.12 -0.04 3.15 2.93 1xtgA1 PHE 36 HB3 -1.03 0.03 -0.03 -0.04 3.06 1.99 1xtgA1 PHE 36 HD2 -0.52 0.06 -0.08 -0.04 7.28 6.70 1xtgA1 PHE 36 HE2 0.00 0.06 -0.14 -0.04 7.38 7.26 1xtgA1 PHE 36 HZ -0.40 0.19 0.02 -0.04 7.32 7.09 1xtgA1 LYS 37 H -0.74 0.64 0.24 -0.55 8.42 8.00 1xtgA1 LYS 37 HA -1.05 0.17 0.86 -0.75 4.32 3.55 1xtgA1 LYS 37 HB2 -2.87 -0.01 0.05 -0.04 1.87 -1.00 1xtgA1 LYS 37 HB3 -0.79 -0.07 0.26 -0.04 1.79 1.15 1xtgA1 LYS 37 HG2 -0.47 -0.07 -0.23 -0.04 1.46 0.65 1xtgA1 LYS 37 HG3 -1.03 0.11 -0.05 -0.04 1.46 0.45 1xtgA1 LYS 37 HD2 -0.35 0.04 -0.04 -0.04 1.69 1.30 1xtgA1 LYS 37 HD3 -0.31 -0.02 -0.06 -0.04 1.68 1.26 1xtgA1 LYS 37 HE2 -0.14 -0.05 -0.14 -0.04 2.99 2.61 1xtgA1 LYS 37 HE3 -0.06 -0.10 0.04 -0.04 2.99 2.83 1xtgA1 ILE 38 H -0.23 0.37 0.25 -0.55 8.25 8.09 1xtgA1 ILE 38 HA 0.18 0.07 0.60 -0.75 4.18 4.28 1xtgA1 ILE 38 HB -0.05 -0.02 0.08 -0.04 1.89 1.85 1xtgA1 ILE 38 HG12 -0.20 0.04 -0.08 -0.04 1.49 1.21 1xtgA1 ILE 38 HG13 -0.25 0.09 -0.26 -0.04 1.21 0.75 1xtgA1 ILE 38 HG23 0.03 0.00 -0.10 -0.04 0.93 0.82 1xtgA1 ILE 38 HD13 -0.68 -0.01 -0.13 -0.04 0.88 0.02 1xtgA1 HIS 39 H -0.17 0.39 -0.02 -0.55 8.41 8.06 1xtgA1 HIS 39 HA -0.12 0.02 0.46 -0.75 4.63 4.24 1xtgA1 HIS 39 HB2 -0.20 0.16 -0.47 -0.04 3.26 2.71 1xtgA1 HIS 39 HB3 -0.16 -0.00 -0.16 -0.04 3.20 2.83 1xtgA1 HIS 39 HD2 -0.05 0.29 -0.03 -0.04 6.97 7.13 1xtgA1 HIS 39 HE1 -0.05 -0.09 0.01 -0.04 7.75 7.58 1xtgA1 ASN 40 H -0.51 0.12 0.11 -0.55 8.53 7.70 1xtgA1 ASN 40 HA -0.08 0.00 0.44 -0.75 4.76 4.38 1xtgA1 ASN 40 HB2 -0.07 0.03 0.12 -0.04 2.88 2.91 1xtgA1 ASN 40 HB3 -0.01 0.06 0.03 -0.04 2.79 2.82 1xtgA1 ASN 40 HD21 -0.11 -0.02 0.01 -0.04 7.03 6.88 1xtgA1 ASN 40 HD22 -0.09 0.04 0.02 -0.04 7.74 7.67 1xtgA1 LYS 41 H 0.07 0.12 0.21 -0.55 8.42 8.26 1xtgA1 LYS 41 HA 0.16 0.03 0.44 -0.75 4.32 4.19 1xtgA1 LYS 41 HB2 0.09 0.29 0.20 -0.04 1.87 2.41 1xtgA1 LYS 41 HB3 0.09 -0.14 0.22 -0.04 1.79 1.92 1xtgA1 LYS 41 HG2 0.06 -0.17 -0.44 -0.04 1.46 0.87 1xtgA1 LYS 41 HG3 0.06 0.30 -0.04 -0.04 1.46 1.74 1xtgA1 LYS 41 HD2 0.09 -0.02 -0.07 -0.04 1.69 1.65 1xtgA1 LYS 41 HD3 0.10 -0.02 0.03 -0.04 1.68 1.75 1xtgA1 LYS 41 HE2 0.05 -0.08 -0.04 -0.04 2.99 2.87 1xtgA1 LYS 41 HE3 0.04 0.14 -0.05 -0.04 2.99 3.08 1xtgA1 ILE 42 H -0.00 0.54 -0.38 -0.55 8.25 7.86 1xtgA1 ILE 42 HA 0.12 0.34 1.18 -0.75 4.18 5.06 1xtgA1 ILE 42 HB -0.10 -0.06 -0.03 -0.04 1.89 1.66 1xtgA1 ILE 42 HG12 0.04 0.02 -0.23 -0.04 1.49 1.28 1xtgA1 ILE 42 HG13 0.05 0.08 -0.43 -0.04 1.21 0.87 1xtgA1 ILE 42 HG23 -0.14 -0.01 -0.21 -0.04 0.93 0.53 1xtgA1 ILE 42 HD13 -0.09 -0.00 -0.13 -0.04 0.88 0.62 1xtgA1 TRP 43 H 0.29 0.64 0.38 -0.55 7.97 8.72 1xtgA1 TRP 43 HA -0.00 0.20 1.14 -0.75 4.62 5.20 1xtgA1 TRP 43 HB2 -0.01 0.02 0.01 -0.04 3.23 3.21 1xtgA1 TRP 43 HB3 0.00 -0.03 -0.11 -0.04 3.23 3.06 1xtgA1 TRP 43 HD1 -0.01 0.00 -0.33 -0.04 7.22 6.84 1xtgA1 TRP 43 HE1 0.00 0.01 -0.16 -0.04 10.20 10.01 1xtgA1 TRP 43 HE3 -0.07 -0.05 -0.42 -0.04 7.59 7.01 1xtgA1 TRP 43 HZ2 -0.02 0.06 -0.12 -0.04 7.44 7.32 1xtgA1 TRP 43 HZ3 -0.18 -0.02 -0.47 -0.04 7.13 6.42 1xtgA1 TRP 43 HH2 -0.07 0.00 -0.40 -0.04 7.19 6.68 1xtgA1 VAL 44 H 0.26 0.62 0.39 -0.55 8.24 8.96 1xtgA1 VAL 44 HA 0.23 0.20 1.10 -0.75 4.13 4.91 1xtgA1 VAL 44 HB 0.15 -0.02 0.17 -0.04 2.12 2.38 1xtgA1 VAL 44 HG13 0.29 -0.00 -0.14 -0.04 0.97 1.08 1xtgA1 VAL 44 HG23 0.08 -0.01 -0.17 -0.04 0.95 0.81 1xtgA1 ILE 45 H 0.24 0.79 0.29 -0.55 8.25 9.02 1xtgA1 ILE 45 HA 0.23 0.27 1.00 -0.75 4.18 4.93 1xtgA1 ILE 45 HB 0.19 -0.02 0.22 -0.04 1.89 2.24 1xtgA1 ILE 45 HG12 0.11 0.06 -0.20 -0.04 1.49 1.41 1xtgA1 ILE 45 HG13 0.19 -0.07 -0.31 -0.04 1.21 0.98 1xtgA1 ILE 45 HG23 0.09 0.01 -0.13 -0.04 0.93 0.85 1xtgA1 ILE 45 HD13 0.10 -0.01 -0.15 -0.04 0.88 0.78 1xtgA1 PRO 46 HA -0.60 0.09 0.53 -0.51 4.44 3.95 1xtgA1 PRO 46 HB2 -0.24 -0.08 0.28 -0.04 2.28 2.20 1xtgA1 PRO 46 HB3 0.08 -0.02 0.09 -0.04 2.02 2.14 1xtgA1 PRO 46 HG2 0.23 0.03 0.08 -0.04 2.03 2.33 1xtgA1 PRO 46 HG3 0.27 -0.01 0.04 -0.04 2.03 2.29 1xtgA1 PRO 46 HD2 0.36 0.35 0.27 -0.04 3.68 4.62 1xtgA1 PRO 46 HD3 0.31 0.11 -0.08 -0.04 3.65 3.96 1xtgA1 GLU 47 H -0.05 0.57 0.11 -0.55 8.60 8.67 1xtgA1 GLU 47 HA -0.08 0.21 0.89 -0.75 4.29 4.55 1xtgA1 GLU 47 HB2 0.38 -0.04 -0.09 -0.04 2.09 2.30 1xtgA1 GLU 47 HB3 0.28 0.07 0.05 -0.04 1.99 2.35 1xtgA1 GLU 47 HG2 0.12 -0.06 -0.50 -0.04 2.34 1.86 1xtgA1 GLU 47 HG3 0.16 -0.04 -0.10 -0.04 2.34 2.32 1xtgA1 ARG 48 H -0.07 0.16 0.15 -0.55 8.46 8.15 1xtgA1 ARG 48 HA -0.06 0.12 0.35 -0.75 4.34 4.00 1xtgA1 ARG 48 HB2 -0.10 -0.10 0.05 -0.04 1.90 1.70 1xtgA1 ARG 48 HB3 -0.08 0.11 -0.06 -0.04 1.80 1.73 1xtgA1 ARG 48 HG2 -0.15 -0.04 0.07 -0.04 1.67 1.51 1xtgA1 ARG 48 HG3 -0.07 0.02 -0.03 -0.04 1.67 1.55 1xtgA1 ARG 48 HD2 -0.06 -0.07 -0.05 -0.04 3.22 3.00 1xtgA1 ARG 48 HD3 -0.17 -0.03 -0.11 -0.04 3.22 2.87 1xtgA1 ASP 49 H -0.03 0.48 -0.24 -0.55 8.40 8.06 1xtgA1 ASP 49 HA -0.20 -0.00 0.58 -0.75 4.63 4.26 1xtgA1 ASP 49 HB2 0.09 0.19 0.05 -0.04 2.71 3.00 1xtgA1 ASP 49 HB3 0.01 -0.03 0.06 -0.04 2.70 2.69 1xtgA1 THR 50 H -1.24 0.26 0.18 -0.55 8.28 6.93 1xtgA1 THR 50 HA -0.23 0.43 0.81 -0.75 4.39 4.66 1xtgA1 THR 50 HB -0.21 -0.04 0.22 -0.04 4.32 4.24 1xtgA1 THR 50 HG23 -0.19 0.03 -0.22 -0.04 1.22 0.79 1xtgA1 PHE 51 H -0.34 -0.03 -0.05 -0.55 8.34 7.36 1xtgA1 PHE 51 HA 0.02 0.26 0.87 -0.75 4.62 5.02 1xtgA1 PHE 51 HB2 0.05 -0.02 -0.02 -0.04 3.15 3.12 1xtgA1 PHE 51 HB3 0.03 0.06 -0.01 -0.04 3.06 3.10 1xtgA1 PHE 51 HD2 0.04 0.01 -0.07 -0.04 7.28 7.22 1xtgA1 PHE 51 HE2 0.03 0.03 -0.10 -0.04 7.38 7.30 1xtgA1 PHE 51 HZ 0.02 -0.00 -0.03 -0.04 7.32 7.27 1xtgA1 THR 52 H 0.13 0.04 -0.02 -0.55 8.28 7.88 1xtgA1 THR 52 HA 0.20 0.08 0.35 -0.75 4.39 4.26 1xtgA1 THR 52 HB -0.28 0.02 -0.03 -0.04 4.32 3.99 1xtgA1 THR 52 HG23 0.03 -0.00 -0.03 -0.04 1.22 1.18 1xtgA1 ASN 53 H -0.01 0.12 -0.53 -0.55 8.53 7.57 1xtgA1 ASN 53 HA 0.01 0.25 0.76 -0.75 4.76 5.03 1xtgA1 ASN 53 HB2 -0.05 0.07 -0.22 -0.04 2.88 2.64 1xtgA1 ASN 53 HB3 -0.03 0.01 0.01 -0.04 2.79 2.74 1xtgA1 ASN 53 HD21 -0.02 0.01 -0.07 -0.04 7.03 6.91 1xtgA1 ASN 53 HD22 -0.03 0.04 -0.08 -0.04 7.74 7.64 1xtgA1 PRO 54 HA 0.00 0.18 0.27 -0.51 4.44 4.38 1xtgA1 PRO 54 HB2 0.01 -0.02 -0.03 -0.04 2.28 2.21 1xtgA1 PRO 54 HB3 0.01 0.04 0.03 -0.04 2.02 2.06 1xtgA1 PRO 54 HG2 0.03 0.02 0.01 -0.04 2.03 2.04 1xtgA1 PRO 54 HG3 0.04 0.12 -0.05 -0.04 2.03 2.09 1xtgA1 PRO 54 HD2 0.02 0.06 0.13 -0.04 3.68 3.84 1xtgA1 PRO 54 HD3 0.05 0.30 -0.09 -0.04 3.65 3.87 1xtgA1 GLU 55 H -0.01 0.08 -0.41 -0.55 8.60 7.72 1xtgA1 GLU 55 HA -0.01 0.06 0.36 -0.75 4.29 3.95 1xtgA1 GLU 55 HB2 -0.01 -0.01 0.04 -0.04 2.09 2.08 1xtgA1 GLU 55 HB3 -0.01 -0.00 -0.05 -0.04 1.99 1.88 1xtgA1 GLU 55 HG2 -0.01 -0.00 -0.03 -0.04 2.34 2.25 1xtgA1 GLU 55 HG3 -0.01 0.02 -0.13 -0.04 2.34 2.18 1xtgA1 GLU 56 H -0.02 0.53 -0.55 -0.55 8.60 8.01 1xtgA1 GLU 56 HA -0.02 0.11 0.88 -0.75 4.29 4.51 1xtgA1 GLU 56 HB2 -0.04 0.08 0.19 -0.04 2.09 2.28 1xtgA1 GLU 56 HB3 -0.03 -0.04 0.15 -0.04 1.99 2.03 1xtgA1 GLU 56 HG2 -0.01 0.03 -0.13 -0.04 2.34 2.18 1xtgA1 GLU 56 HG3 -0.02 -0.12 -0.20 -0.04 2.34 1.96 1xtgA1 GLY 57 H -0.03 0.15 -0.17 -0.55 8.43 7.83 1xtgA1 GLY 57 HA2 -0.08 0.17 0.68 -0.51 4.01 4.27 1xtgA1 GLY 57 HA3 -0.04 0.01 0.30 -0.51 4.01 3.76 1xtgA1 ASP 58 H -0.03 0.02 0.05 -0.55 8.40 7.90 1xtgA1 ASP 58 HA -0.03 0.11 0.56 -0.75 4.63 4.52 1xtgA1 ASP 58 HB2 -0.03 -0.09 0.09 -0.04 2.71 2.65 1xtgA1 ASP 58 HB3 -0.02 0.02 0.09 -0.04 2.70 2.74 1xtgA1 LEU 59 H -0.02 0.09 0.12 -0.55 8.37 8.01 1xtgA1 LEU 59 HA -0.00 0.20 0.81 -0.75 4.35 4.60 1xtgA1 LEU 59 HB2 -0.02 -0.06 0.08 -0.04 1.64 1.60 1xtgA1 LEU 59 HB3 -0.01 0.01 0.08 -0.04 1.64 1.68 1xtgA1 LEU 59 HG -0.05 0.04 -0.25 -0.04 1.64 1.34 1xtgA1 LEU 59 HD13 -0.04 0.02 -0.05 -0.04 0.93 0.82 1xtgA1 LEU 59 HD23 -0.05 0.07 -0.36 -0.04 0.89 0.51 1xtgA1 ASN 60 H -0.03 0.03 -0.09 -0.55 8.53 7.90 1xtgA1 ASN 60 HA -0.05 0.12 0.77 -0.75 4.76 4.84 1xtgA1 ASN 60 HB2 -0.05 -0.03 0.01 -0.04 2.88 2.78 1xtgA1 ASN 60 HB3 -0.08 0.14 0.04 -0.04 2.79 2.85 1xtgA1 ASN 60 HD21 -0.02 0.02 -0.02 -0.04 7.03 6.97 1xtgA1 ASN 60 HD22 -0.03 -0.02 0.01 -0.04 7.74 7.67 1xtgA1 PRO 61 HA -1.19 0.05 0.35 -0.51 4.44 3.13 1xtgA1 PRO 61 HB2 -0.36 0.15 -0.06 -0.04 2.28 1.97 1xtgA1 PRO 61 HB3 -1.02 -0.03 0.04 -0.04 2.02 0.97 1xtgA1 PRO 61 HG2 -0.15 0.04 0.04 -0.04 2.03 1.92 1xtgA1 PRO 61 HG3 -0.08 0.03 0.04 -0.04 2.03 1.98 1xtgA1 PRO 61 HD2 -0.13 0.03 0.19 -0.04 3.68 3.72 1xtgA1 PRO 61 HD3 -0.29 0.08 0.10 -0.04 3.65 3.50 1xtgA1 PRO 62 HA -0.08 0.11 0.41 -0.51 4.44 4.36 1xtgA1 PRO 62 HB2 -0.04 -0.00 -0.03 -0.04 2.28 2.16 1xtgA1 PRO 62 HB3 -0.03 0.01 0.07 -0.04 2.02 2.03 1xtgA1 PRO 62 HG2 -0.08 0.04 -0.24 -0.04 2.03 1.71 1xtgA1 PRO 62 HG3 0.01 -0.01 0.01 -0.04 2.03 2.00 1xtgA1 PRO 62 HD2 -0.57 0.02 0.11 -0.04 3.68 3.19 1xtgA1 PRO 62 HD3 -0.10 0.12 0.09 -0.04 3.65 3.73 1xtgA1 PRO 63 HA -0.05 0.08 0.37 -0.51 4.44 4.34 1xtgA1 PRO 63 HB2 -0.03 -0.01 0.04 -0.04 2.28 2.24 1xtgA1 PRO 63 HB3 -0.03 0.02 0.06 -0.04 2.02 2.03 1xtgA1 PRO 63 HG2 -0.03 0.02 0.07 -0.04 2.03 2.06 1xtgA1 PRO 63 HG3 -0.04 0.06 0.07 -0.04 2.03 2.08 1xtgA1 PRO 63 HD2 -0.03 0.07 0.17 -0.04 3.68 3.84 1xtgA1 PRO 63 HD3 -0.05 0.14 0.18 -0.04 3.65 3.88 1xtgA1 GLU 64 H -0.03 0.10 -0.23 -0.55 8.60 7.89 1xtgA1 GLU 64 HA -0.02 0.15 0.77 -0.75 4.29 4.43 1xtgA1 GLU 64 HB2 -0.02 -0.04 0.08 -0.04 2.09 2.07 1xtgA1 GLU 64 HB3 -0.01 0.06 -0.01 -0.04 1.99 1.98 1xtgA1 GLU 64 HG2 -0.02 -0.08 -0.06 -0.04 2.34 2.14 1xtgA1 GLU 64 HG3 -0.01 -0.00 -0.03 -0.04 2.34 2.26 1xtgA1 ALA 65 H -0.02 0.17 -0.01 -0.55 8.40 7.99 1xtgA1 ALA 65 HA -0.03 -0.01 0.29 -0.75 4.34 3.84 1xtgA1 ALA 65 HB3 0.00 0.03 0.02 -0.04 1.41 1.43 1xtgA1 LYS 66 H 0.05 0.05 0.12 -0.55 8.42 8.08 1xtgA1 LYS 66 HA 0.01 0.07 0.40 -0.75 4.32 4.04 1xtgA1 LYS 66 HB2 0.05 -0.05 0.02 -0.04 1.87 1.85 1xtgA1 LYS 66 HB3 0.01 0.01 -0.03 -0.04 1.79 1.74 1xtgA1 LYS 66 HG2 0.04 0.08 0.03 -0.04 1.46 1.57 1xtgA1 LYS 66 HG3 0.12 -0.02 0.07 -0.04 1.46 1.58 1xtgA1 LYS 66 HD2 0.02 0.02 -0.02 -0.04 1.69 1.67 1xtgA1 LYS 66 HD3 0.05 -0.00 -0.00 -0.04 1.68 1.68 1xtgA1 LYS 66 HE2 0.03 -0.06 -0.02 -0.04 2.99 2.91 1xtgA1 LYS 66 HE3 0.02 0.00 -0.06 -0.04 2.99 2.91 1xtgA1 GLN 67 H -0.02 0.13 0.08 -0.55 8.47 8.11 1xtgA1 GLN 67 HA -0.07 0.15 0.53 -0.75 4.36 4.22 1xtgA1 GLN 67 HB2 -0.05 -0.04 0.21 -0.04 2.15 2.23 1xtgA1 GLN 67 HB3 -0.09 0.00 0.10 -0.04 2.02 2.00 1xtgA1 GLN 67 HG2 -0.02 0.01 0.06 -0.04 2.40 2.40 1xtgA1 GLN 67 HG3 -0.03 -0.02 0.03 -0.04 2.39 2.32 1xtgA1 GLN 67 HE21 -0.02 -0.03 -0.11 -0.04 6.97 6.77 1xtgA1 GLN 67 HE22 -0.02 0.21 -0.08 -0.04 7.69 7.76 1xtgA1 VAL 68 H -0.05 0.49 -0.16 -0.55 8.24 7.98 1xtgA1 VAL 68 HA -0.12 0.22 0.88 -0.75 4.13 4.35 1xtgA1 VAL 68 HB -0.02 0.00 0.01 -0.04 2.12 2.08 1xtgA1 VAL 68 HG13 -0.01 -0.02 -0.24 -0.04 0.97 0.66 1xtgA1 VAL 68 HG23 0.01 -0.01 -0.28 -0.04 0.95 0.63 1xtgA1 PRO 69 HA -0.16 0.07 0.35 -0.51 4.44 4.19 1xtgA1 PRO 69 HB2 0.10 -0.05 0.05 -0.04 2.28 2.34 1xtgA1 PRO 69 HB3 0.16 0.20 0.06 -0.04 2.02 2.39 1xtgA1 PRO 69 HG2 0.07 -0.01 0.09 -0.04 2.03 2.14 1xtgA1 PRO 69 HG3 -0.31 0.03 0.04 -0.04 2.03 1.76 1xtgA1 PRO 69 HD2 -0.01 0.09 0.18 -0.04 3.68 3.90 1xtgA1 PRO 69 HD3 -0.16 0.17 0.20 -0.04 3.65 3.81 1xtgA1 VAL 70 H 0.04 0.15 -0.21 -0.55 8.24 7.67 1xtgA1 VAL 70 HA 0.07 0.17 0.77 -0.75 4.13 4.39 1xtgA1 VAL 70 HB 0.19 -0.05 -0.12 -0.04 2.12 2.10 1xtgA1 VAL 70 HG13 0.06 0.02 -0.30 -0.04 0.97 0.72 1xtgA1 VAL 70 HG23 0.13 0.03 -0.56 -0.04 0.95 0.51 1xtgA1 SER 71 H 0.12 0.24 0.18 -0.55 8.46 8.45 1xtgA1 SER 71 HA -0.06 0.11 0.58 -0.75 4.49 4.38 1xtgA1 SER 71 HB2 -0.03 -0.02 -0.02 -0.04 3.95 3.84 1xtgA1 SER 71 HB3 0.04 0.09 -0.21 -0.04 3.93 3.82 1xtgA1 TYR 72 H -0.37 0.16 0.13 -0.55 8.29 7.67 1xtgA1 TYR 72 HA -0.14 0.18 0.78 -0.75 4.56 4.63 1xtgA1 TYR 72 HB2 -0.15 0.09 -0.21 -0.04 3.06 2.76 1xtgA1 TYR 72 HB3 -0.41 -0.11 -0.03 -0.04 2.98 2.39 1xtgA1 TYR 72 HD2 -0.26 0.15 -0.01 -0.04 7.15 6.99 1xtgA1 TYR 72 HE2 0.05 -0.06 -0.01 -0.04 6.85 6.78 1xtgA1 TYR 73 H -1.44 0.28 0.21 -0.55 8.29 6.79 1xtgA1 TYR 73 HA -0.55 0.30 1.06 -0.75 4.56 4.62 1xtgA1 TYR 73 HB2 -1.14 -0.02 0.04 -0.04 3.06 1.91 1xtgA1 TYR 73 HB3 -0.45 0.07 0.02 -0.04 2.98 2.57 1xtgA1 TYR 73 HD2 -0.71 0.07 -0.34 -0.04 7.15 6.12 1xtgA1 TYR 73 HE2 -0.13 -0.00 -0.23 -0.04 6.85 6.44 1xtgA1 ASP 74 H -0.18 0.39 0.03 -0.55 8.40 8.08 1xtgA1 ASP 74 HA -0.08 0.03 0.50 -0.75 4.63 4.33 1xtgA1 ASP 74 HB2 -0.19 0.23 0.08 -0.04 2.71 2.79 1xtgA1 ASP 74 HB3 -0.01 0.01 0.03 -0.04 2.70 2.68 1xtgA1 SER 75 H -0.02 0.16 0.12 -0.55 8.46 8.17 1xtgA1 SER 75 HA 0.00 0.21 0.38 -0.75 4.49 4.32 1xtgA1 SER 75 HB2 -0.00 0.02 0.05 -0.04 3.95 3.98 1xtgA1 SER 75 HB3 -0.01 0.02 -0.07 -0.04 3.93 3.83 1xtgA1 THR 76 H 0.06 -0.04 -0.48 -0.55 8.28 7.27 1xtgA1 THR 76 HA 0.03 0.22 0.68 -0.75 4.39 4.57 1xtgA1 THR 76 HB 0.06 -0.04 0.05 -0.04 4.32 4.35 1xtgA1 THR 76 HG23 0.04 -0.00 -0.05 -0.04 1.22 1.16 1xtgA1 TYR 77 H 0.19 0.36 -0.12 -0.55 8.29 8.18 1xtgA1 TYR 77 HA 0.09 -0.10 0.46 -0.75 4.56 4.26 1xtgA1 TYR 77 HB2 0.20 -0.05 0.09 -0.04 3.06 3.26 1xtgA1 TYR 77 HB3 0.06 0.22 0.13 -0.04 2.98 3.35 1xtgA1 TYR 77 HD2 0.11 0.00 -0.01 -0.04 7.15 7.21 1xtgA1 TYR 77 HE2 0.16 0.02 -0.02 -0.04 6.85 6.96 1xtgA1 LEU 78 H -0.17 0.00 0.21 -0.55 8.37 7.87 1xtgA1 LEU 78 HA -0.35 -0.12 0.31 -0.75 4.35 3.44 1xtgA1 LEU 78 HB2 -0.95 0.13 -0.51 -0.04 1.64 0.27 1xtgA1 LEU 78 HB3 -0.38 0.01 0.26 -0.04 1.64 1.49 1xtgA1 LEU 78 HG -0.83 -0.05 -0.09 -0.04 1.64 0.63 1xtgA1 LEU 78 HD13 -0.50 -0.00 -0.21 -0.04 0.93 0.18 1xtgA1 LEU 78 HD23 -0.35 -0.00 -0.10 -0.04 0.89 0.40 1xtgA1 SER 79 H -0.07 0.06 0.07 -0.55 8.46 7.97 1xtgA1 SER 79 HA -0.06 0.28 0.93 -0.75 4.49 4.89 1xtgA1 SER 79 HB2 -0.00 -0.05 0.12 -0.04 3.95 3.97 1xtgA1 SER 79 HB3 -0.02 0.13 -0.07 -0.04 3.93 3.93 1xtgA1 THR 80 H -0.06 -0.05 0.12 -0.55 8.28 7.75 1xtgA1 THR 80 HA 0.00 0.33 0.99 -0.75 4.39 4.95 1xtgA1 THR 80 HB 0.01 -0.03 0.16 -0.04 4.32 4.42 1xtgA1 THR 80 HG23 0.02 0.05 -0.02 -0.04 1.22 1.22 1xtgA1 ASP 81 H 0.03 0.23 0.18 -0.55 8.40 8.29 1xtgA1 ASP 81 HA -0.12 0.19 0.41 -0.75 4.63 4.36 1xtgA1 ASP 81 HB2 0.09 -0.03 0.13 -0.04 2.71 2.86 1xtgA1 ASP 81 HB3 0.21 0.01 -0.01 -0.04 2.70 2.87 1xtgA1 ASN 82 H 0.01 0.11 -0.09 -0.55 8.53 8.01 1xtgA1 ASN 82 HA 0.02 0.11 0.46 -0.75 4.76 4.60 1xtgA1 ASN 82 HB2 0.02 -0.03 0.07 -0.04 2.88 2.90 1xtgA1 ASN 82 HB3 0.02 0.07 0.01 -0.04 2.79 2.85 1xtgA1 ASN 82 HD21 0.03 0.06 0.02 -0.04 7.03 7.10 1xtgA1 ASN 82 HD22 0.03 0.00 0.04 -0.04 7.74 7.77 1xtgA1 GLU 83 H -0.03 0.07 -0.28 -0.55 8.60 7.81 1xtgA1 GLU 83 HA 0.02 0.11 0.50 -0.75 4.29 4.16 1xtgA1 GLU 83 HB2 -0.07 0.04 0.19 -0.04 2.09 2.20 1xtgA1 GLU 83 HB3 -0.06 0.05 0.05 -0.04 1.99 1.99 1xtgA1 GLU 83 HG2 0.08 0.10 0.08 -0.04 2.34 2.56 1xtgA1 GLU 83 HG3 0.03 -0.03 0.07 -0.04 2.34 2.36 1xtgA1 LYS 84 H -0.20 0.51 -0.07 -0.55 8.42 8.10 1xtgA1 LYS 84 HA -0.22 0.08 0.46 -0.75 4.32 3.88 1xtgA1 LYS 84 HB2 -0.98 -0.02 0.14 -0.04 1.87 0.98 1xtgA1 LYS 84 HB3 -0.97 0.04 0.10 -0.04 1.79 0.92 1xtgA1 LYS 84 HG2 -0.33 0.20 0.09 -0.04 1.46 1.39 1xtgA1 LYS 84 HG3 -0.29 0.05 -0.03 -0.04 1.46 1.15 1xtgA1 LYS 84 HD2 -0.41 -0.14 -0.13 -0.04 1.69 0.97 1xtgA1 LYS 84 HD3 -0.30 0.07 0.02 -0.04 1.68 1.43 1xtgA1 LYS 84 HE2 -0.12 0.22 0.08 -0.04 2.99 3.13 1xtgA1 LYS 84 HE3 -0.10 -0.15 -0.35 -0.04 2.99 2.35 1xtgA1 ASP 85 H -0.12 0.45 -0.29 -0.55 8.40 7.89 1xtgA1 ASP 85 HA 0.01 0.01 0.53 -0.75 4.63 4.43 1xtgA1 ASP 85 HB2 0.09 0.01 0.17 -0.04 2.71 2.93 1xtgA1 ASP 85 HB3 0.02 0.12 0.19 -0.04 2.70 2.98 1xtgA1 ASN 86 H 0.00 0.50 -0.09 -0.55 8.53 8.40 1xtgA1 ASN 86 HA 0.01 0.02 0.47 -0.75 4.76 4.50 1xtgA1 ASN 86 HB2 0.01 0.05 0.18 -0.04 2.88 3.08 1xtgA1 ASN 86 HB3 0.03 0.07 0.17 -0.04 2.79 3.03 1xtgA1 ASN 86 HD21 -0.04 -0.04 0.02 -0.04 7.03 6.93 1xtgA1 ASN 86 HD22 0.01 0.03 -0.04 -0.04 7.74 7.71 1xtgA1 TYR 87 H 0.11 0.59 -0.19 -0.55 8.29 8.25 1xtgA1 TYR 87 HA 0.01 -0.02 0.47 -0.75 4.56 4.27 1xtgA1 TYR 87 HB2 -0.02 -0.01 0.09 -0.04 3.06 3.08 1xtgA1 TYR 87 HB3 -0.07 0.13 0.20 -0.04 2.98 3.20 1xtgA1 TYR 87 HD2 0.06 -0.01 -0.15 -0.04 7.15 7.01 1xtgA1 TYR 87 HE2 0.10 0.10 -0.03 -0.04 6.85 6.98 1xtgA1 LEU 88 H 0.11 0.57 -0.09 -0.55 8.37 8.42 1xtgA1 LEU 88 HA 0.09 0.03 0.33 -0.75 4.35 4.05 1xtgA1 LEU 88 HB2 -0.11 0.08 0.13 -0.04 1.64 1.69 1xtgA1 LEU 88 HB3 -0.08 0.07 0.15 -0.04 1.64 1.74 1xtgA1 LEU 88 HG -0.08 -0.01 -0.22 -0.04 1.64 1.29 1xtgA1 LEU 88 HD13 -0.14 -0.00 -0.01 -0.04 0.93 0.74 1xtgA1 LEU 88 HD23 -0.76 -0.01 -0.21 -0.04 0.89 -0.13 1xtgA1 LYS 89 H -0.00 0.47 -0.21 -0.55 8.42 8.12 1xtgA1 LYS 89 HA 0.01 0.06 0.48 -0.75 4.32 4.11 1xtgA1 LYS 89 HB2 -0.01 0.05 0.14 -0.04 1.87 2.02 1xtgA1 LYS 89 HB3 -0.01 -0.04 0.03 -0.04 1.79 1.73 1xtgA1 LYS 89 HG2 0.02 0.01 0.07 -0.04 1.46 1.52 1xtgA1 LYS 89 HG3 0.01 0.11 0.11 -0.04 1.46 1.65 1xtgA1 LYS 89 HD2 0.01 -0.04 -0.03 -0.04 1.69 1.59 1xtgA1 LYS 89 HD3 0.01 -0.02 0.01 -0.04 1.68 1.63 1xtgA1 LYS 89 HE2 0.02 -0.05 -0.01 -0.04 2.99 2.91 1xtgA1 LYS 89 HE3 0.02 0.04 0.01 -0.04 2.99 3.02 1xtgA1 GLY 90 H -0.06 0.46 -0.27 -0.55 8.43 8.01 1xtgA1 GLY 90 HA2 -0.09 0.02 0.43 -0.51 4.01 3.85 1xtgA1 GLY 90 HA3 -0.12 0.04 0.30 -0.51 4.01 3.72 1xtgA1 VAL 91 H -0.17 0.73 -0.01 -0.55 8.24 8.25 1xtgA1 VAL 91 HA -0.01 -0.01 0.37 -0.75 4.13 3.73 1xtgA1 VAL 91 HB -0.04 0.11 0.08 -0.04 2.12 2.24 1xtgA1 VAL 91 HG13 0.24 -0.01 -0.17 -0.04 0.97 1.00 1xtgA1 VAL 91 HG23 -0.36 0.00 -0.07 -0.04 0.95 0.49 1xtgA1 THR 92 H 0.02 0.47 -0.30 -0.55 8.28 7.92 1xtgA1 THR 92 HA 0.13 0.06 0.39 -0.75 4.39 4.21 1xtgA1 THR 92 HB 0.03 0.07 0.17 -0.04 4.32 4.54 1xtgA1 THR 92 HG23 0.04 -0.01 -0.04 -0.04 1.22 1.16 1xtgA1 LYS 93 H -0.00 0.52 -0.18 -0.55 8.42 8.20 1xtgA1 LYS 93 HA -0.01 -0.01 0.44 -0.75 4.32 4.00 1xtgA1 LYS 93 HB2 -0.02 0.13 0.16 -0.04 1.87 2.10 1xtgA1 LYS 93 HB3 -0.06 0.09 0.08 -0.04 1.79 1.86 1xtgA1 LYS 93 HG2 0.05 -0.06 -0.19 -0.04 1.46 1.22 1xtgA1 LYS 93 HG3 0.01 -0.10 0.05 -0.04 1.46 1.38 1xtgA1 LYS 93 HD2 -0.00 -0.02 0.02 -0.04 1.69 1.65 1xtgA1 LYS 93 HD3 -0.03 0.06 -0.14 -0.04 1.68 1.52 1xtgA1 LYS 93 HE2 0.18 -0.14 -0.23 -0.04 2.99 2.75 1xtgA1 LYS 93 HE3 0.04 -0.22 0.03 -0.04 2.99 2.81 1xtgA1 LEU 94 H -0.03 0.50 -0.28 -0.55 8.37 8.01 1xtgA1 LEU 94 HA -0.06 -0.01 0.43 -0.75 4.35 3.96 1xtgA1 LEU 94 HB2 -0.14 0.16 0.07 -0.04 1.64 1.68 1xtgA1 LEU 94 HB3 -0.20 -0.08 -0.06 -0.04 1.64 1.27 1xtgA1 LEU 94 HG -0.11 0.27 0.00 -0.04 1.64 1.75 1xtgA1 LEU 94 HD13 0.10 -0.01 -0.15 -0.04 0.93 0.83 1xtgA1 LEU 94 HD23 -0.17 -0.04 -0.13 -0.04 0.89 0.52 1xtgA1 PHE 95 H 0.11 0.52 -0.20 -0.55 8.34 8.22 1xtgA1 PHE 95 HA -0.08 -0.01 0.39 -0.75 4.62 4.17 1xtgA1 PHE 95 HB2 -0.07 0.12 0.17 -0.04 3.15 3.33 1xtgA1 PHE 95 HB3 -0.09 0.12 -0.09 -0.04 3.06 2.96 1xtgA1 PHE 95 HD2 -0.09 0.09 -0.06 -0.04 7.28 7.18 1xtgA1 PHE 95 HE2 -0.08 -0.03 -0.10 -0.04 7.38 7.13 1xtgA1 PHE 95 HZ -0.07 -0.02 -0.12 -0.04 7.32 7.07 1xtgA1 GLU 96 H 0.05 0.47 -0.27 -0.55 8.60 8.30 1xtgA1 GLU 96 HA -0.04 -0.00 0.32 -0.75 4.29 3.81 1xtgA1 GLU 96 HB2 -0.07 0.13 0.15 -0.04 2.09 2.26 1xtgA1 GLU 96 HB3 -0.17 -0.08 0.01 -0.04 1.99 1.71 1xtgA1 GLU 96 HG2 -0.03 0.34 0.09 -0.04 2.34 2.70 1xtgA1 GLU 96 HG3 -0.11 -0.05 0.03 -0.04 2.34 2.16 1xtgA1 ARG 97 H -0.04 0.48 -0.16 -0.55 8.46 8.19 1xtgA1 ARG 97 HA -0.13 0.10 0.44 -0.75 4.34 3.99 1xtgA1 ARG 97 HB2 -0.06 -0.04 0.16 -0.04 1.90 1.92 1xtgA1 ARG 97 HB3 -0.09 0.02 0.18 -0.04 1.80 1.88 1xtgA1 ARG 97 HG2 -0.52 -0.11 -0.14 -0.04 1.67 0.86 1xtgA1 ARG 97 HG3 -0.20 0.20 0.11 -0.04 1.67 1.74 1xtgA1 ARG 97 HD2 -0.29 0.13 0.04 -0.04 3.22 3.05 1xtgA1 ARG 97 HD3 -0.03 -0.12 -0.03 -0.04 3.22 3.01 1xtgA1 ILE 98 H 0.01 0.60 -0.20 -0.55 8.25 8.11 1xtgA1 ILE 98 HA 0.40 -0.02 0.42 -0.75 4.18 4.22 1xtgA1 ILE 98 HB -0.04 0.16 0.14 -0.04 1.89 2.10 1xtgA1 ILE 98 HG12 -0.05 -0.07 0.02 -0.04 1.49 1.35 1xtgA1 ILE 98 HG13 -0.08 0.07 0.06 -0.04 1.21 1.21 1xtgA1 ILE 98 HG23 -0.01 -0.03 -0.14 -0.04 0.93 0.72 1xtgA1 ILE 98 HD13 -0.42 -0.02 -0.11 -0.04 0.88 0.28 1xtgA1 TYR 99 H 0.16 0.60 -0.28 -0.55 8.29 8.22 1xtgA1 TYR 99 HA 0.01 -0.05 0.23 -0.75 4.56 3.98 1xtgA1 TYR 99 HB2 0.00 0.06 -0.02 -0.04 3.06 3.07 1xtgA1 TYR 99 HB3 -0.09 0.11 0.05 -0.04 2.98 3.01 1xtgA1 TYR 99 HD2 -0.09 0.06 -0.04 -0.04 7.15 7.04 1xtgA1 TYR 99 HE2 0.19 0.02 0.01 -0.04 6.85 7.03 1xtgA1 SER 100 H 0.03 0.38 -0.77 -0.55 8.46 7.55 1xtgA1 SER 100 HA -0.11 0.01 0.43 -0.75 4.49 4.07 1xtgA1 SER 100 HB2 -0.61 -0.14 0.10 -0.04 3.95 3.25 1xtgA1 SER 100 HB3 -0.40 0.02 0.05 -0.04 3.93 3.55 1xtgA1 THR 101 H -0.02 0.35 -0.28 -0.55 8.28 7.79 1xtgA1 THR 101 HA 0.07 0.24 0.93 -0.75 4.39 4.87 1xtgA1 THR 101 HB 0.24 -0.06 0.16 -0.04 4.32 4.61 1xtgA1 THR 101 HG23 0.11 0.07 -0.18 -0.04 1.22 1.19 1xtgA1 ASP 102 H 0.08 0.20 0.16 -0.55 8.40 8.29 1xtgA1 ASP 102 HA -0.07 0.12 0.41 -0.75 4.63 4.33 1xtgA1 ASP 102 HB2 0.11 -0.01 0.13 -0.04 2.71 2.90 1xtgA1 ASP 102 HB3 -0.01 0.03 0.01 -0.04 2.70 2.69 1xtgA1 LEU 103 H -0.61 0.10 -0.12 -0.55 8.37 7.19 1xtgA1 LEU 103 HA -0.41 0.09 0.37 -0.75 4.35 3.64 1xtgA1 LEU 103 HB2 -2.09 0.01 0.08 -0.04 1.64 -0.40 1xtgA1 LEU 103 HB3 -1.34 -0.01 0.05 -0.04 1.64 0.30 1xtgA1 LEU 103 HG -1.47 0.01 -0.22 -0.04 1.64 -0.08 1xtgA1 LEU 103 HD13 -0.35 0.03 -0.05 -0.04 0.93 0.51 1xtgA1 LEU 103 HD23 -1.31 0.01 -0.15 -0.04 0.89 -0.61 1xtgA1 GLY 104 H -0.26 0.11 -0.21 -0.55 8.43 7.52 1xtgA1 GLY 104 HA2 0.20 -0.01 0.37 -0.51 4.01 4.07 1xtgA1 GLY 104 HA3 0.11 0.45 0.28 -0.51 4.01 4.34 1xtgA1 ARG 105 H -0.11 0.55 -0.10 -0.55 8.46 8.25 1xtgA1 ARG 105 HA 0.07 -0.00 0.39 -0.75 4.34 4.05 1xtgA1 ARG 105 HB2 -0.13 0.02 0.14 -0.04 1.90 1.89 1xtgA1 ARG 105 HB3 -0.09 -0.06 -0.01 -0.04 1.80 1.60 1xtgA1 ARG 105 HG2 -0.97 -0.11 0.10 -0.04 1.67 0.65 1xtgA1 ARG 105 HG3 -0.40 0.27 0.04 -0.04 1.67 1.53 1xtgA1 ARG 105 HD2 -0.31 -0.08 -0.01 -0.04 3.22 2.78 1xtgA1 ARG 105 HD3 -0.77 0.03 0.01 -0.04 3.22 2.45 1xtgA1 MET 106 H -0.07 0.54 -0.24 -0.55 8.47 8.14 1xtgA1 MET 106 HA 0.03 0.01 0.43 -0.75 4.52 4.24 1xtgA1 MET 106 HB2 -0.01 0.22 0.17 -0.04 2.15 2.49 1xtgA1 MET 106 HB3 0.17 0.04 0.03 -0.04 2.03 2.24 1xtgA1 MET 106 HG2 0.05 -0.04 -0.01 -0.04 2.63 2.60 1xtgA1 MET 106 HG3 0.13 0.00 -0.01 -0.04 2.56 2.64 1xtgA1 MET 106 HE3 0.04 -0.00 -0.01 -0.04 2.10 2.09 1xtgA1 LEU 107 H -0.23 0.52 -0.10 -0.55 8.37 8.01 1xtgA1 LEU 107 HA -0.87 0.03 0.37 -0.75 4.35 3.12 1xtgA1 LEU 107 HB2 -0.81 -0.01 0.07 -0.04 1.64 0.85 1xtgA1 LEU 107 HB3 -0.17 0.07 0.15 -0.04 1.64 1.65 1xtgA1 LEU 107 HG -0.20 0.00 -0.41 -0.04 1.64 0.99 1xtgA1 LEU 107 HD13 -0.42 0.01 -0.05 -0.04 0.93 0.43 1xtgA1 LEU 107 HD23 -0.16 -0.03 -0.14 -0.04 0.89 0.53 1xtgA1 LEU 108 H -0.05 0.63 -0.13 -0.55 8.37 8.28 1xtgA1 LEU 108 HA -0.00 0.03 0.40 -0.75 4.35 4.02 1xtgA1 LEU 108 HB2 0.08 0.08 0.10 -0.04 1.64 1.86 1xtgA1 LEU 108 HB3 -0.01 -0.01 -0.01 -0.04 1.64 1.57 1xtgA1 LEU 108 HG 0.02 0.06 0.00 -0.04 1.64 1.68 1xtgA1 LEU 108 HD13 0.18 -0.03 -0.12 -0.04 0.93 0.92 1xtgA1 LEU 108 HD23 0.14 0.00 -0.04 -0.04 0.89 0.94 1xtgA1 THR 109 H 0.03 0.47 -0.25 -0.55 8.28 7.98 1xtgA1 THR 109 HA 0.07 0.00 0.47 -0.75 4.39 4.18 1xtgA1 THR 109 HB 0.06 0.12 0.14 -0.04 4.32 4.61 1xtgA1 THR 109 HG23 0.07 -0.02 -0.07 -0.04 1.22 1.16 1xtgA1 SER 110 H 0.05 0.54 -0.15 -0.55 8.46 8.35 1xtgA1 SER 110 HA 0.16 0.02 0.40 -0.75 4.49 4.32 1xtgA1 SER 110 HB2 0.08 0.13 0.17 -0.04 3.95 4.29 1xtgA1 SER 110 HB3 0.14 -0.01 -0.01 -0.04 3.93 4.00 1xtgA1 ILE 111 H 0.06 0.46 -0.24 -0.55 8.25 7.97 1xtgA1 ILE 111 HA 0.16 0.07 0.39 -0.75 4.18 4.05 1xtgA1 ILE 111 HB 0.04 0.08 0.14 -0.04 1.89 2.11 1xtgA1 ILE 111 HG12 0.06 -0.03 -0.07 -0.04 1.49 1.41 1xtgA1 ILE 111 HG13 0.01 0.08 0.01 -0.04 1.21 1.27 1xtgA1 ILE 111 HG23 0.07 -0.01 -0.23 -0.04 0.93 0.71 1xtgA1 ILE 111 HD13 -0.03 -0.00 -0.09 -0.04 0.88 0.71 1xtgA1 VAL 112 H 0.06 0.51 -0.13 -0.55 8.24 8.13 1xtgA1 VAL 112 HA 0.07 0.01 0.36 -0.75 4.13 3.82 1xtgA1 VAL 112 HB 0.09 0.04 0.11 -0.04 2.12 2.32 1xtgA1 VAL 112 HG13 0.11 -0.03 -0.09 -0.04 0.97 0.93 1xtgA1 VAL 112 HG23 0.06 0.07 0.02 -0.04 0.95 1.06 1xtgA1 ARG 113 H 0.09 0.43 -0.41 -0.55 8.46 8.02 1xtgA1 ARG 113 HA 0.00 -0.03 0.47 -0.75 4.34 4.03 1xtgA1 ARG 113 HB2 0.15 0.16 0.12 -0.04 1.90 2.29 1xtgA1 ARG 113 HB3 0.05 -0.05 0.04 -0.04 1.80 1.80 1xtgA1 ARG 113 HG2 0.03 -0.11 -0.01 -0.04 1.67 1.54 1xtgA1 ARG 113 HG3 0.07 0.16 0.02 -0.04 1.67 1.88 1xtgA1 ARG 113 HD2 0.09 -0.04 -0.10 -0.04 3.22 3.13 1xtgA1 ARG 113 HD3 0.08 0.08 -0.02 -0.04 3.22 3.32 1xtgA1 GLY 114 H 0.05 0.28 -0.47 -0.55 8.43 7.74 1xtgA1 GLY 114 HA2 -0.62 0.05 0.30 -0.51 4.01 3.22 1xtgA1 GLY 114 HA3 -0.23 -0.03 0.30 -0.51 4.01 3.54 1xtgA1 ILE 115 H -0.09 0.46 -0.25 -0.55 8.25 7.82 1xtgA1 ILE 115 HA 0.07 0.03 0.30 -0.75 4.18 3.83 1xtgA1 ILE 115 HB -0.04 -0.04 0.04 -0.04 1.89 1.81 1xtgA1 ILE 115 HG12 0.03 -0.08 -0.06 -0.04 1.49 1.34 1xtgA1 ILE 115 HG13 -0.02 0.13 -0.14 -0.04 1.21 1.14 1xtgA1 ILE 115 HG23 0.19 0.00 -0.17 -0.04 0.93 0.92 1xtgA1 ILE 115 HD13 -0.11 -0.03 -0.01 -0.04 0.88 0.69 1xtgA1 PRO 116 HA 0.18 0.30 0.43 -0.51 4.44 4.84 1xtgA1 PRO 116 HB2 0.17 -0.12 0.07 -0.04 2.28 2.35 1xtgA1 PRO 116 HB3 0.16 0.08 -0.13 -0.04 2.02 2.09 1xtgA1 PRO 116 HG2 0.14 -0.04 0.10 -0.04 2.03 2.18 1xtgA1 PRO 116 HG3 0.13 0.07 -0.14 -0.04 2.03 2.05 1xtgA1 PRO 116 HD2 0.16 -0.03 0.15 -0.04 3.68 3.91 1xtgA1 PRO 116 HD3 0.10 0.27 0.19 -0.04 3.65 4.17 1xtgA1 PHE 117 H 0.23 0.66 0.27 -0.55 8.34 8.95 1xtgA1 PHE 117 HA -0.75 0.03 0.35 -0.75 4.62 3.50 1xtgA1 PHE 117 HB2 -0.32 0.22 0.21 -0.04 3.15 3.23 1xtgA1 PHE 117 HB3 -0.55 -0.13 0.10 -0.04 3.06 2.44 1xtgA1 PHE 117 HD2 -1.77 -0.00 -0.07 -0.04 7.28 5.40 1xtgA1 PHE 117 HE2 -0.40 -0.02 -0.07 -0.04 7.38 6.85 1xtgA1 PHE 117 HZ -0.19 0.00 -0.09 -0.04 7.32 7.00 1xtgA1 TRP 118 H -1.31 0.16 0.07 -0.55 7.97 6.34 1xtgA1 TRP 118 HA -0.30 0.07 0.63 -0.75 4.62 4.27 1xtgA1 TRP 118 HB2 -0.34 0.04 0.12 -0.04 3.23 3.01 1xtgA1 TRP 118 HB3 -0.27 -0.15 -0.01 -0.04 3.23 2.76 1xtgA1 TRP 118 HD1 0.22 0.27 -0.18 -0.04 7.22 7.48 1xtgA1 TRP 118 HE1 0.09 0.05 -0.06 -0.04 10.20 10.23 1xtgA1 TRP 118 HE3 -0.03 -0.03 -0.47 -0.04 7.59 7.02 1xtgA1 TRP 118 HZ2 0.03 0.01 -0.06 -0.04 7.44 7.38 1xtgA1 TRP 118 HZ3 0.01 0.16 -0.10 -0.04 7.13 7.15 1xtgA1 TRP 118 HH2 0.01 0.01 -0.28 -0.04 7.19 6.90 1xtgA1 GLY 119 H -0.29 0.34 -0.11 -0.55 8.43 7.82 1xtgA1 GLY 119 HA2 -0.18 0.20 0.95 -0.51 4.01 4.47 1xtgA1 GLY 119 HA3 -0.07 0.02 0.29 -0.51 4.01 3.74 1xtgA1 GLY 120 H -0.16 0.67 -0.07 -0.55 8.43 8.32 1xtgA1 GLY 120 HA2 0.01 0.12 0.72 -0.51 4.01 4.35 1xtgA1 GLY 120 HA3 -0.06 0.05 0.20 -0.51 4.01 3.69 1xtgA1 SER 121 H -0.01 0.17 -0.29 -0.55 8.46 7.78 1xtgA1 SER 121 HA 0.00 0.14 0.81 -0.75 4.49 4.69 1xtgA1 SER 121 HB2 0.00 -0.04 -0.13 -0.04 3.95 3.74 1xtgA1 SER 121 HB3 0.02 0.37 0.04 -0.04 3.93 4.32 1xtgA1 THR 122 H 0.02 0.13 0.13 -0.55 8.28 8.02 1xtgA1 THR 122 HA 0.04 0.17 0.55 -0.75 4.39 4.40 1xtgA1 THR 122 HB 0.03 0.01 0.10 -0.04 4.32 4.41 1xtgA1 THR 122 HG23 0.03 0.02 0.00 -0.04 1.22 1.23 1xtgA1 ILE 123 H 0.03 0.03 -0.21 -0.55 8.25 7.55 1xtgA1 ILE 123 HA 0.03 0.15 0.73 -0.75 4.18 4.34 1xtgA1 ILE 123 HB 0.03 0.00 0.14 -0.04 1.89 2.02 1xtgA1 ILE 123 HG12 0.02 0.07 -0.07 -0.04 1.49 1.47 1xtgA1 ILE 123 HG13 0.02 -0.11 -0.04 -0.04 1.21 1.04 1xtgA1 ILE 123 HG23 0.03 -0.04 -0.08 -0.04 0.93 0.79 1xtgA1 ILE 123 HD13 0.02 0.02 -0.03 -0.04 0.88 0.84 1xtgA1 ASP 124 H 0.03 0.23 0.09 -0.55 8.40 8.20 1xtgA1 ASP 124 HA 0.05 0.13 0.22 -0.75 4.63 4.27 1xtgA1 ASP 124 HB2 0.04 0.05 0.08 -0.04 2.71 2.84 1xtgA1 ASP 124 HB3 0.04 0.01 0.12 -0.04 2.70 2.82 1xtgA1 THR 125 H 0.04 -0.07 -0.56 -0.55 8.28 7.13 1xtgA1 THR 125 HA 0.05 0.35 0.72 -0.75 4.39 4.75 1xtgA1 THR 125 HB 0.03 -0.03 0.28 -0.04 4.32 4.56 1xtgA1 THR 125 HG23 0.03 0.02 -0.02 -0.04 1.22 1.20 1xtgA1 GLU 126 H 0.04 0.82 -0.09 -0.55 8.60 8.82 1xtgA1 GLU 126 HA 0.06 0.24 1.06 -0.75 4.29 4.90 1xtgA1 GLU 126 HB2 0.04 -0.09 -0.09 -0.04 2.09 1.91 1xtgA1 GLU 126 HB3 0.04 -0.03 0.09 -0.04 1.99 2.04 1xtgA1 GLU 126 HG2 0.07 0.14 -0.47 -0.04 2.34 2.03 1xtgA1 GLU 126 HG3 0.06 -0.05 -0.26 -0.04 2.34 2.04 1xtgA1 LEU 127 H 0.10 0.61 0.39 -0.55 8.37 8.92 1xtgA1 LEU 127 HA 0.05 0.23 0.74 -0.75 4.35 4.62 1xtgA1 LEU 127 HB2 0.17 -0.10 0.22 -0.04 1.64 1.89 1xtgA1 LEU 127 HB3 0.24 0.00 0.05 -0.04 1.64 1.89 1xtgA1 LEU 127 HG 0.09 0.03 0.02 -0.04 1.64 1.74 1xtgA1 LEU 127 HD13 0.10 -0.01 -0.05 -0.04 0.93 0.93 1xtgA1 LEU 127 HD23 0.02 0.04 -0.06 -0.04 0.89 0.84 1xtgA1 LYS 128 H 0.00 0.36 0.08 -0.55 8.42 8.30 1xtgA1 LYS 128 HA -0.06 0.20 0.77 -0.75 4.32 4.48 1xtgA1 LYS 128 HB2 -0.02 -0.01 -0.29 -0.04 1.87 1.51 1xtgA1 LYS 128 HB3 -0.09 -0.11 -0.26 -0.04 1.79 1.29 1xtgA1 LYS 128 HG2 -0.23 0.27 -0.16 -0.04 1.46 1.29 1xtgA1 LYS 128 HG3 -0.15 0.00 0.02 -0.04 1.46 1.29 1xtgA1 LYS 128 HD2 -0.03 -0.08 -0.10 -0.04 1.69 1.43 1xtgA1 LYS 128 HD3 -0.05 0.11 -0.23 -0.04 1.68 1.47 1xtgA1 LYS 128 HE2 -0.09 0.05 -0.04 -0.04 2.99 2.87 1xtgA1 LYS 128 HE3 -0.07 -0.03 -0.05 -0.04 2.99 2.79 1xtgA1 VAL 129 H -1.14 0.17 0.09 -0.55 8.24 6.82 1xtgA1 VAL 129 HA -1.48 0.13 0.41 -0.75 4.13 2.44 1xtgA1 VAL 129 HB -1.84 0.03 0.05 -0.04 2.12 0.32 1xtgA1 VAL 129 HG13 -0.39 -0.03 -0.25 -0.04 0.97 0.27 1xtgA1 VAL 129 HG23 -0.42 0.04 -0.10 -0.04 0.95 0.42 1xtgA1 ILE 130 H -0.32 0.32 0.11 -0.55 8.25 7.81 1xtgA1 ILE 130 HA -0.09 0.15 0.86 -0.75 4.18 4.35 1xtgA1 ILE 130 HB -0.01 0.11 0.17 -0.04 1.89 2.12 1xtgA1 ILE 130 HG12 -0.01 0.01 -0.10 -0.04 1.49 1.35 1xtgA1 ILE 130 HG13 -0.11 -0.03 -0.11 -0.04 1.21 0.92 1xtgA1 ILE 130 HG23 0.12 -0.06 -0.06 -0.04 0.93 0.88 1xtgA1 ILE 130 HD13 0.08 0.04 -0.10 -0.04 0.88 0.86 1xtgA1 ASP 131 H -0.07 0.24 0.05 -0.55 8.40 8.06 1xtgA1 ASP 131 HA -0.08 0.07 0.24 -0.75 4.63 4.11 1xtgA1 ASP 131 HB2 -0.05 -0.01 0.05 -0.04 2.71 2.66 1xtgA1 ASP 131 HB3 -0.07 0.04 -0.06 -0.04 2.70 2.57 1xtgA1 THR 132 H 0.01 0.03 -0.49 -0.55 8.28 7.28 1xtgA1 THR 132 HA -0.08 0.05 0.44 -0.75 4.39 4.05 1xtgA1 THR 132 HB 0.07 -0.09 -0.01 -0.04 4.32 4.25 1xtgA1 THR 132 HG23 0.18 0.03 -0.16 -0.04 1.22 1.23 1xtgA1 ASN 133 H 0.02 0.55 -0.33 -0.55 8.53 8.21 1xtgA1 ASN 133 HA 0.14 0.14 0.96 -0.75 4.76 5.24 1xtgA1 ASN 133 HB2 0.04 0.03 0.16 -0.04 2.88 3.07 1xtgA1 ASN 133 HB3 0.11 0.08 0.30 -0.04 2.79 3.24 1xtgA1 ASN 133 HD21 0.12 0.06 0.05 -0.04 7.03 7.21 1xtgA1 ASN 133 HD22 0.05 -0.01 0.05 -0.04 7.74 7.79 1xtgA1 CYS 134 H 0.01 0.34 -0.18 -0.55 8.50 8.12 1xtgA1 CYS 134 HA 0.02 0.21 0.97 -0.75 4.58 5.03 1xtgA1 CYS 134 HB2 -0.03 0.01 -0.05 -0.04 2.97 2.86 1xtgA1 CYS 134 HB3 -0.00 -0.02 0.02 -0.04 2.97 2.93 1xtgA1 ILE 135 H -0.06 0.53 0.37 -0.55 8.25 8.54 1xtgA1 ILE 135 HA -0.09 0.16 0.84 -0.75 4.18 4.33 1xtgA1 ILE 135 HB -0.25 0.03 -0.01 -0.04 1.89 1.62 1xtgA1 ILE 135 HG12 -0.28 0.07 -0.10 -0.04 1.49 1.14 1xtgA1 ILE 135 HG13 -0.32 -0.06 -0.35 -0.04 1.21 0.44 1xtgA1 ILE 135 HG23 -0.11 -0.02 -0.26 -0.04 0.93 0.51 1xtgA1 ILE 135 HD13 -1.15 -0.01 -0.24 -0.04 0.88 -0.55 1xtgA1 ASN 136 H -0.11 0.70 0.34 -0.55 8.53 8.91 1xtgA1 ASN 136 HA 0.07 0.16 0.93 -0.75 4.76 5.16 1xtgA1 ASN 136 HB2 -0.12 -0.01 0.13 -0.04 2.88 2.84 1xtgA1 ASN 136 HB3 0.04 0.00 -0.11 -0.04 2.79 2.68 1xtgA1 ASN 136 HD21 0.00 -0.01 -0.10 -0.04 7.03 6.88 1xtgA1 ASN 136 HD22 -0.16 0.02 -0.10 -0.04 7.74 7.46 1xtgA1 VAL 137 H 0.04 0.79 0.30 -0.55 8.24 8.82 1xtgA1 VAL 137 HA -0.12 0.14 0.84 -0.75 4.13 4.23 1xtgA1 VAL 137 HB 0.03 -0.02 0.13 -0.04 2.12 2.22 1xtgA1 VAL 137 HG13 0.05 0.04 -0.24 -0.04 0.97 0.77 1xtgA1 VAL 137 HG23 -0.17 0.01 -0.17 -0.04 0.95 0.58 1xtgA1 ILE 138 H -0.01 0.59 0.28 -0.55 8.25 8.57 1xtgA1 ILE 138 HA 0.11 0.09 0.62 -0.75 4.18 4.24 1xtgA1 ILE 138 HB 0.06 -0.03 0.15 -0.04 1.89 2.03 1xtgA1 ILE 138 HG12 -0.05 0.02 -0.10 -0.04 1.49 1.32 1xtgA1 ILE 138 HG13 -0.04 -0.03 -0.10 -0.04 1.21 1.00 1xtgA1 ILE 138 HG23 0.03 0.04 -0.11 -0.04 0.93 0.86 1xtgA1 ILE 138 HD13 -0.05 -0.02 -0.17 -0.04 0.88 0.60 1xtgA1 GLN 139 H 0.07 0.83 0.28 -0.55 8.47 9.11 1xtgA1 GLN 139 HA 0.04 0.15 0.73 -0.75 4.36 4.52 1xtgA1 GLN 139 HB2 0.03 -0.13 -0.06 -0.04 2.15 1.95 1xtgA1 GLN 139 HB3 0.03 -0.04 0.06 -0.04 2.02 2.03 1xtgA1 GLN 139 HG2 0.04 0.05 -0.20 -0.04 2.40 2.25 1xtgA1 GLN 139 HG3 0.02 -0.05 -0.14 -0.04 2.39 2.17 1xtgA1 GLN 139 HE21 0.06 0.37 -0.01 -0.04 6.97 7.34 1xtgA1 GLN 139 HE22 0.05 0.20 -0.22 -0.04 7.69 7.68 1xtgA1 PRO 140 HA 0.03 0.12 0.42 -0.51 4.44 4.51 1xtgA1 PRO 140 HB2 0.02 0.00 0.00 -0.04 2.28 2.26 1xtgA1 PRO 140 HB3 0.02 0.07 0.06 -0.04 2.02 2.12 1xtgA1 PRO 140 HG2 0.02 0.10 -0.06 -0.04 2.03 2.05 1xtgA1 PRO 140 HG3 0.03 0.05 -0.20 -0.04 2.03 1.86 1xtgA1 PRO 140 HD2 0.02 0.11 0.07 -0.04 3.68 3.85 1xtgA1 PRO 140 HD3 0.03 0.12 -0.05 -0.04 3.65 3.71 1xtgA1 ASP 141 H 0.02 0.08 -0.26 -0.55 8.40 7.69 1xtgA1 ASP 141 HA 0.01 0.15 0.50 -0.75 4.63 4.54 1xtgA1 ASP 141 HB2 0.01 0.03 0.11 -0.04 2.71 2.81 1xtgA1 ASP 141 HB3 0.01 0.02 0.05 -0.04 2.70 2.74 1xtgA1 GLY 142 H 0.02 0.39 -0.59 -0.55 8.43 7.71 1xtgA1 GLY 142 HA2 0.01 0.06 0.29 -0.51 4.01 3.86 1xtgA1 GLY 142 HA3 0.01 0.15 0.74 -0.51 4.01 4.40 1xtgA1 SER 143 H 0.03 -0.03 -0.36 -0.55 8.46 7.56 1xtgA1 SER 143 HA 0.11 0.14 0.49 -0.75 4.49 4.48 1xtgA1 SER 143 HB2 -0.00 0.01 0.16 -0.04 3.95 4.08 1xtgA1 SER 143 HB3 0.02 0.02 0.04 -0.04 3.93 3.97 1xtgA1 TYR 144 H -0.01 0.26 0.21 -0.55 8.29 8.20 1xtgA1 TYR 144 HA -0.01 0.20 0.70 -0.75 4.56 4.69 1xtgA1 TYR 144 HB2 -0.04 0.07 -0.27 -0.04 3.06 2.79 1xtgA1 TYR 144 HB3 -0.03 0.05 -0.32 -0.04 2.98 2.64 1xtgA1 TYR 144 HD2 -0.04 -0.03 -0.18 -0.04 7.15 6.86 1xtgA1 TYR 144 HE2 -0.04 -0.01 -0.10 -0.04 6.85 6.66 1xtgA1 ARG 145 H 0.06 0.63 0.31 -0.55 8.46 8.91 1xtgA1 ARG 145 HA -0.27 0.10 0.85 -0.75 4.34 4.26 1xtgA1 ARG 145 HB2 -0.05 0.05 0.11 -0.04 1.90 1.97 1xtgA1 ARG 145 HB3 -0.07 -0.02 -0.06 -0.04 1.80 1.61 1xtgA1 ARG 145 HG2 0.01 0.04 0.05 -0.04 1.67 1.73 1xtgA1 ARG 145 HG3 0.02 0.01 -0.11 -0.04 1.67 1.54 1xtgA1 ARG 145 HD2 0.01 0.01 -0.02 -0.04 3.22 3.18 1xtgA1 ARG 145 HD3 0.00 -0.06 -0.03 -0.04 3.22 3.09 1xtgA1 SER 146 H -0.07 0.11 0.20 -0.55 8.46 8.15 1xtgA1 SER 146 HA 0.03 0.27 0.97 -0.75 4.49 5.00 1xtgA1 SER 146 HB2 -0.01 -0.03 0.08 -0.04 3.95 3.96 1xtgA1 SER 146 HB3 0.01 0.04 0.03 -0.04 3.93 3.97 1xtgA1 GLU 147 H -0.01 0.55 0.37 -0.55 8.60 8.97 1xtgA1 GLU 147 HA 0.07 0.06 0.80 -0.75 4.29 4.46 1xtgA1 GLU 147 HB2 0.07 0.03 -0.24 -0.04 2.09 1.91 1xtgA1 GLU 147 HB3 0.02 -0.02 -0.01 -0.04 1.99 1.94 1xtgA1 GLU 147 HG2 0.16 0.30 -0.12 -0.04 2.34 2.64 1xtgA1 GLU 147 HG3 0.13 -0.06 0.08 -0.04 2.34 2.44 1xtgA1 GLU 148 H 0.12 0.09 0.18 -0.55 8.60 8.44 1xtgA1 GLU 148 HA 0.08 0.23 0.83 -0.75 4.29 4.68 1xtgA1 GLU 148 HB2 0.17 -0.08 0.12 -0.04 2.09 2.26 1xtgA1 GLU 148 HB3 0.17 0.15 0.08 -0.04 1.99 2.35 1xtgA1 GLU 148 HG2 0.15 0.08 -0.01 -0.04 2.34 2.52 1xtgA1 GLU 148 HG3 0.17 -0.13 -0.01 -0.04 2.34 2.33 1xtgA1 LEU 149 H 0.10 0.61 0.34 -0.55 8.37 8.88 1xtgA1 LEU 149 HA 0.15 0.02 0.63 -0.75 4.35 4.40 1xtgA1 LEU 149 HB2 0.27 0.02 -0.04 -0.04 1.64 1.84 1xtgA1 LEU 149 HB3 0.16 0.01 -0.38 -0.04 1.64 1.38 1xtgA1 LEU 149 HG 0.03 0.03 -0.47 -0.04 1.64 1.19 1xtgA1 LEU 149 HD13 -0.09 -0.01 -0.25 -0.04 0.93 0.54 1xtgA1 LEU 149 HD23 0.02 0.03 -0.26 -0.04 0.89 0.64 1xtgA1 ASN 150 H 0.11 0.45 0.36 -0.55 8.53 8.90 1xtgA1 ASN 150 HA 0.08 0.16 0.99 -0.75 4.76 5.24 1xtgA1 ASN 150 HB2 0.08 0.01 0.08 -0.04 2.88 3.00 1xtgA1 ASN 150 HB3 0.07 0.06 0.02 -0.04 2.79 2.89 1xtgA1 ASN 150 HD21 0.03 -0.03 -0.41 -0.04 7.03 6.58 1xtgA1 ASN 150 HD22 0.05 0.41 -0.03 -0.04 7.74 8.14 1xtgA1 LEU 151 H 0.08 0.50 0.37 -0.55 8.37 8.77 1xtgA1 LEU 151 HA -0.02 0.35 1.07 -0.75 4.35 4.99 1xtgA1 LEU 151 HB2 0.06 0.07 -0.19 -0.04 1.64 1.53 1xtgA1 LEU 151 HB3 0.07 -0.03 0.02 -0.04 1.64 1.66 1xtgA1 LEU 151 HG 0.10 -0.04 -0.33 -0.04 1.64 1.33 1xtgA1 LEU 151 HD13 0.05 0.04 -0.04 -0.04 0.93 0.93 1xtgA1 LEU 151 HD23 0.15 -0.01 -0.12 -0.04 0.89 0.86 1xtgA1 VAL 152 H -0.12 0.70 0.40 -0.55 8.24 8.67 1xtgA1 VAL 152 HA 0.08 0.26 0.99 -0.75 4.13 4.70 1xtgA1 VAL 152 HB -0.66 -0.03 0.08 -0.04 2.12 1.47 1xtgA1 VAL 152 HG13 0.15 -0.02 -0.27 -0.04 0.97 0.79 1xtgA1 VAL 152 HG23 -0.28 -0.01 -0.28 -0.04 0.95 0.34 1xtgA1 ILE 153 H 0.17 0.59 0.38 -0.55 8.25 8.84 1xtgA1 ILE 153 HA 0.18 0.17 0.97 -0.75 4.18 4.75 1xtgA1 ILE 153 HB 0.26 -0.09 0.19 -0.04 1.89 2.21 1xtgA1 ILE 153 HG12 0.22 0.03 -0.09 -0.04 1.49 1.61 1xtgA1 ILE 153 HG13 0.44 -0.02 -0.07 -0.04 1.21 1.52 1xtgA1 ILE 153 HG23 0.27 0.00 -0.12 -0.04 0.93 1.04 1xtgA1 ILE 153 HD13 0.12 0.01 -0.11 -0.04 0.88 0.86 1xtgA1 ILE 154 H 0.25 0.87 0.42 -0.55 8.25 9.23 1xtgA1 ILE 154 HA 0.22 0.28 1.10 -0.75 4.18 5.03 1xtgA1 ILE 154 HB 0.28 -0.10 -0.16 -0.04 1.89 1.87 1xtgA1 ILE 154 HG12 0.18 0.23 0.07 -0.04 1.49 1.93 1xtgA1 ILE 154 HG13 0.21 0.11 0.28 -0.04 1.21 1.76 1xtgA1 ILE 154 HG23 0.23 0.02 -0.18 -0.04 0.93 0.96 1xtgA1 ILE 154 HD13 0.43 -0.05 -0.07 -0.04 0.88 1.15 1xtgA1 GLY 155 H 0.03 0.34 0.38 -0.55 8.43 8.63 1xtgA1 GLY 155 HA2 0.19 0.19 0.56 -0.51 4.01 4.43 1xtgA1 GLY 155 HA3 -0.09 0.01 0.24 -0.51 4.01 3.66 1xtgA1 PRO 156 HA 0.14 0.04 0.46 -0.51 4.44 4.57 1xtgA1 PRO 156 HB2 0.07 0.13 -0.08 -0.04 2.28 2.35 1xtgA1 PRO 156 HB3 0.27 0.04 -0.05 -0.04 2.02 2.24 1xtgA1 PRO 156 HG2 0.19 0.05 -0.04 -0.04 2.03 2.20 1xtgA1 PRO 156 HG3 0.25 0.05 0.05 -0.04 2.03 2.33 1xtgA1 PRO 156 HD2 0.23 0.00 0.15 -0.04 3.68 4.02 1xtgA1 PRO 156 HD3 0.30 0.18 -0.01 -0.04 3.65 4.08 1xtgA1 SER 157 H 0.03 0.10 0.04 -0.55 8.46 8.09 1xtgA1 SER 157 HA -0.04 0.23 0.60 -0.75 4.49 4.53 1xtgA1 SER 157 HB2 -0.01 0.01 0.14 -0.04 3.95 4.05 1xtgA1 SER 157 HB3 -0.01 -0.10 0.12 -0.04 3.93 3.90 1xtgA1 ALA 158 H -0.02 0.17 0.06 -0.55 8.40 8.06 1xtgA1 ALA 158 HA -0.00 0.07 0.26 -0.75 4.34 3.92 1xtgA1 ALA 158 HB3 0.13 0.04 -0.08 -0.04 1.41 1.45 1xtgA1 ASP 159 H -0.13 0.06 -0.15 -0.55 8.40 7.64 1xtgA1 ASP 159 HA -1.26 0.15 0.59 -0.75 4.63 3.35 1xtgA1 ASP 159 HB2 -0.31 0.02 0.06 -0.04 2.71 2.44 1xtgA1 ASP 159 HB3 -0.20 0.01 0.15 -0.04 2.70 2.62 1xtgA1 ILE 160 H -0.53 0.60 0.38 -0.55 8.25 8.15 1xtgA1 ILE 160 HA -0.12 0.15 0.23 -0.75 4.18 3.69 1xtgA1 ILE 160 HB -0.38 -0.05 -0.01 -0.04 1.89 1.41 1xtgA1 ILE 160 HG12 -0.03 0.07 -0.02 -0.04 1.49 1.48 1xtgA1 ILE 160 HG13 -0.29 0.16 0.12 -0.04 1.21 1.16 1xtgA1 ILE 160 HG23 -0.89 -0.02 -0.18 -0.04 0.93 -0.20 1xtgA1 ILE 160 HD13 -0.25 -0.01 -0.11 -0.04 0.88 0.47 1xtgA1 ILE 161 H -0.36 0.00 -0.29 -0.55 8.25 7.06 1xtgA1 ILE 161 HA -0.84 0.27 0.81 -0.75 4.18 3.67 1xtgA1 ILE 161 HB -0.61 0.00 0.06 -0.04 1.89 1.30 1xtgA1 ILE 161 HG12 -0.25 -0.16 -0.07 -0.04 1.49 0.98 1xtgA1 ILE 161 HG13 -0.13 0.09 -0.22 -0.04 1.21 0.92 1xtgA1 ILE 161 HG23 -0.47 0.00 -0.22 -0.04 0.93 0.20 1xtgA1 ILE 161 HD13 -0.05 -0.01 -0.37 -0.04 0.88 0.41 1xtgA1 GLN 162 H -0.23 0.49 -0.42 -0.55 8.47 7.76 1xtgA1 GLN 162 HA -0.11 0.08 0.61 -0.75 4.36 4.18 1xtgA1 GLN 162 HB2 -0.10 -0.11 0.06 -0.04 2.15 1.96 1xtgA1 GLN 162 HB3 -0.07 0.14 0.18 -0.04 2.02 2.23 1xtgA1 GLN 162 HG2 0.03 0.06 -0.26 -0.04 2.40 2.19 1xtgA1 GLN 162 HG3 -0.01 -0.01 -0.03 -0.04 2.39 2.30 1xtgA1 GLN 162 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.89 1xtgA1 GLN 162 HE22 0.04 0.02 -0.10 -0.04 7.69 7.60 1xtgA1 PHE 163 H -0.06 0.23 0.10 -0.55 8.34 8.06 1xtgA1 PHE 163 HA 0.14 0.28 0.80 -0.75 4.62 5.08 1xtgA1 PHE 163 HB2 0.22 -0.09 0.10 -0.04 3.15 3.35 1xtgA1 PHE 163 HB3 0.29 0.11 0.12 -0.04 3.06 3.54 1xtgA1 PHE 163 HD2 0.24 0.05 -0.24 -0.04 7.28 7.29 1xtgA1 PHE 163 HE2 0.01 0.11 -0.00 -0.04 7.38 7.45 1xtgA1 PHE 163 HZ -0.22 0.02 0.01 -0.04 7.32 7.09 1xtgA1 GLU 164 H 0.25 0.39 0.36 -0.55 8.60 9.06 1xtgA1 GLU 164 HA 0.12 0.11 0.67 -0.75 4.29 4.44 1xtgA1 GLU 164 HB2 0.04 -0.04 0.03 -0.04 2.09 2.08 1xtgA1 GLU 164 HB3 0.07 0.07 -0.20 -0.04 1.99 1.89 1xtgA1 GLU 164 HG2 0.12 0.06 -0.13 -0.04 2.34 2.35 1xtgA1 GLU 164 HG3 0.09 -0.03 -0.17 -0.04 2.34 2.19 1xtgA1 CYS 165 H 0.00 0.20 0.13 -0.55 8.50 8.29 1xtgA1 CYS 165 HA 0.09 0.28 0.98 -0.75 4.58 5.18 1xtgA1 CYS 165 HB2 0.09 -0.01 -0.05 -0.04 2.97 2.96 1xtgA1 CYS 165 HB3 0.01 -0.06 0.15 -0.04 2.97 3.02 1xtgA1 LYS 166 H 0.10 0.76 0.34 -0.55 8.42 9.07 1xtgA1 LYS 166 HA 0.01 0.17 0.97 -0.75 4.32 4.73 1xtgA1 LYS 166 HB2 -0.08 -0.01 0.11 -0.04 1.87 1.85 1xtgA1 LYS 166 HB3 -0.01 -0.04 -0.08 -0.04 1.79 1.62 1xtgA1 LYS 166 HG2 0.06 0.15 0.06 -0.04 1.46 1.69 1xtgA1 LYS 166 HG3 -0.07 -0.01 -0.18 -0.04 1.46 1.17 1xtgA1 LYS 166 HD2 -0.01 -0.03 -0.09 -0.04 1.69 1.52 1xtgA1 LYS 166 HD3 -0.02 -0.03 -0.10 -0.04 1.68 1.50 1xtgA1 LYS 166 HE2 -0.25 0.03 -0.14 -0.04 2.99 2.58 1xtgA1 LYS 166 HE3 -0.12 0.01 -0.07 -0.04 2.99 2.77 1xtgA1 SER 167 H -0.05 0.24 0.21 -0.55 8.46 8.31 1xtgA1 SER 167 HA 0.06 0.13 0.62 -0.75 4.49 4.55 1xtgA1 SER 167 HB2 0.19 0.12 0.04 -0.04 3.95 4.26 1xtgA1 SER 167 HB3 0.16 0.11 -0.17 -0.04 3.93 3.99 1xtgA1 PHE 168 H 0.27 0.29 0.17 -0.55 8.34 8.52 1xtgA1 PHE 168 HA 0.01 0.05 0.70 -0.75 4.62 4.62 1xtgA1 PHE 168 HB2 0.05 0.09 0.21 -0.04 3.15 3.46 1xtgA1 PHE 168 HB3 0.01 0.03 0.08 -0.04 3.06 3.14 1xtgA1 PHE 168 HD2 -0.04 0.08 0.05 -0.04 7.28 7.32 1xtgA1 PHE 168 HE2 -0.59 0.06 -0.05 -0.04 7.38 6.76 1xtgA1 PHE 168 HZ -0.24 -0.03 0.00 -0.04 7.32 7.01 1xtgA1 GLY 169 H 0.12 0.11 0.18 -0.55 8.43 8.29 1xtgA1 GLY 169 HA2 0.13 0.09 0.68 -0.51 4.01 4.41 1xtgA1 GLY 169 HA3 0.09 0.06 0.33 -0.51 4.01 3.98 1xtgA1 HIS 170 H 0.18 0.18 0.20 -0.55 8.41 8.43 1xtgA1 HIS 170 HA 0.05 0.13 0.72 -0.75 4.63 4.77 1xtgA1 HIS 170 HB2 0.06 0.05 0.08 -0.04 3.26 3.42 1xtgA1 HIS 170 HB3 0.04 0.15 0.13 -0.04 3.20 3.48 1xtgA1 HIS 170 HD2 0.04 0.03 0.05 -0.04 6.97 7.05 1xtgA1 HIS 170 HE1 0.03 0.08 0.02 -0.04 7.75 7.84 1xtgA1 GLU 171 H -0.55 0.13 0.15 -0.55 8.60 7.79 1xtgA1 GLU 171 HA -0.04 0.13 0.40 -0.75 4.29 4.02 1xtgA1 GLU 171 HB2 -0.21 -0.05 0.12 -0.04 2.09 1.92 1xtgA1 GLU 171 HB3 -0.06 0.03 0.06 -0.04 1.99 1.97 1xtgA1 GLU 171 HG2 -0.06 0.04 0.04 -0.04 2.34 2.31 1xtgA1 GLU 171 HG3 -0.16 -0.02 0.08 -0.04 2.34 2.20 1xtgA1 VAL 172 H 0.25 -0.14 -0.19 -0.55 8.24 7.61 1xtgA1 VAL 172 HA 0.07 0.27 0.99 -0.75 4.13 4.71 1xtgA1 VAL 172 HB 0.19 -0.05 0.04 -0.04 2.12 2.26 1xtgA1 VAL 172 HG13 0.05 0.00 -0.11 -0.04 0.97 0.88 1xtgA1 VAL 172 HG23 0.04 -0.01 -0.16 -0.04 0.95 0.78 1xtgA1 LEU 173 H 0.46 -0.09 0.05 -0.55 8.37 8.24 1xtgA1 LEU 173 HA -0.02 0.14 0.47 -0.75 4.35 4.18 1xtgA1 LEU 173 HB2 -0.21 -0.07 0.07 -0.04 1.64 1.38 1xtgA1 LEU 173 HB3 -0.24 0.04 -0.02 -0.04 1.64 1.38 1xtgA1 LEU 173 HG -0.15 -0.11 0.05 -0.04 1.64 1.39 1xtgA1 LEU 173 HD13 -0.40 0.03 0.03 -0.04 0.93 0.54 1xtgA1 LEU 173 HD23 -0.17 0.03 -0.02 -0.04 0.89 0.69 1xtgA1 ASN 174 H -0.04 0.22 0.05 -0.55 8.53 8.21 1xtgA1 ASN 174 HA 0.06 0.18 0.75 -0.75 4.76 4.99 1xtgA1 ASN 174 HB2 0.05 0.03 0.15 -0.04 2.88 3.07 1xtgA1 ASN 174 HB3 0.08 -0.04 0.08 -0.04 2.79 2.87 1xtgA1 ASN 174 HD21 0.04 0.04 -0.07 -0.04 7.03 7.00 1xtgA1 ASN 174 HD22 0.05 -0.02 -0.01 -0.04 7.74 7.73 1xtgA1 LEU 175 H 0.07 0.26 -0.18 -0.55 8.37 7.98 1xtgA1 LEU 175 HA 0.04 0.02 0.27 -0.75 4.35 3.92 1xtgA1 LEU 175 HB2 0.13 0.02 -0.03 -0.04 1.64 1.72 1xtgA1 LEU 175 HB3 0.17 0.25 -0.21 -0.04 1.64 1.81 1xtgA1 LEU 175 HG 0.10 -0.11 -0.04 -0.04 1.64 1.55 1xtgA1 LEU 175 HD13 0.17 0.06 -0.03 -0.04 0.93 1.08 1xtgA1 LEU 175 HD23 0.10 0.02 -0.05 -0.04 0.89 0.93 1xtgA1 THR 176 H 0.11 0.08 -0.24 -0.55 8.28 7.68 1xtgA1 THR 176 HA 0.15 0.30 0.56 -0.75 4.39 4.65 1xtgA1 THR 176 HB 0.12 -0.01 0.10 -0.04 4.32 4.49 1xtgA1 THR 176 HG23 0.11 0.02 -0.06 -0.04 1.22 1.25 1xtgA1 ARG 177 H 0.14 0.35 -0.37 -0.55 8.46 8.02 1xtgA1 ARG 177 HA 0.30 0.33 0.78 -0.75 4.34 5.00 1xtgA1 ARG 177 HB2 0.21 -0.05 0.01 -0.04 1.90 2.04 1xtgA1 ARG 177 HB3 0.37 0.04 0.12 -0.04 1.80 2.29 1xtgA1 ARG 177 HG2 0.16 0.19 -0.49 -0.04 1.67 1.49 1xtgA1 ARG 177 HG3 0.13 -0.16 -0.28 -0.04 1.67 1.32 1xtgA1 ARG 177 HD2 0.12 -0.03 -0.03 -0.04 3.22 3.24 1xtgA1 ARG 177 HD3 0.12 0.01 -0.20 -0.04 3.22 3.11 1xtgA1 ASN 178 H 0.13 0.13 0.05 -0.55 8.53 8.29 1xtgA1 ASN 178 HA 0.09 0.22 1.00 -0.75 4.76 5.33 1xtgA1 ASN 178 HB2 -0.19 0.01 0.19 -0.04 2.88 2.85 1xtgA1 ASN 178 HB3 -0.07 -0.05 0.01 -0.04 2.79 2.64 1xtgA1 ASN 178 HD21 -1.34 0.02 -0.07 -0.04 7.03 5.60 1xtgA1 ASN 178 HD22 -0.66 -0.02 -0.02 -0.04 7.74 7.00 1xtgA1 GLY 179 H 0.28 0.47 -0.02 -0.55 8.43 8.62 1xtgA1 GLY 179 HA2 0.41 0.32 0.30 -0.51 4.01 4.53 1xtgA1 GLY 179 HA3 0.21 0.04 0.41 -0.51 4.01 4.16 1xtgA1 TYR 180 H 0.30 -0.08 -0.56 -0.55 8.29 7.39 1xtgA1 TYR 180 HA 0.05 0.05 0.43 -0.75 4.56 4.33 1xtgA1 TYR 180 HB2 0.09 -0.13 0.12 -0.04 3.06 3.10 1xtgA1 TYR 180 HB3 0.14 0.11 0.01 -0.04 2.98 3.19 1xtgA1 TYR 180 HD2 -0.04 0.03 -0.10 -0.04 7.15 7.00 1xtgA1 TYR 180 HE2 -0.07 0.06 0.01 -0.04 6.85 6.80 1xtgA1 GLY 181 H 0.25 0.26 0.01 -0.55 8.43 8.41 1xtgA1 GLY 181 HA2 0.18 0.22 0.35 -0.51 4.01 4.25 1xtgA1 GLY 181 HA3 0.15 0.61 0.58 -0.51 4.01 4.84 1xtgA1 SER 182 H 0.15 0.44 0.18 -0.55 8.46 8.68 1xtgA1 SER 182 HA 0.16 0.06 0.56 -0.75 4.49 4.51 1xtgA1 SER 182 HB2 0.19 0.04 0.04 -0.04 3.95 4.18 1xtgA1 SER 182 HB3 0.17 -0.05 -0.17 -0.04 3.93 3.83 1xtgA1 THR 183 H 0.18 0.06 0.19 -0.55 8.28 8.15 1xtgA1 THR 183 HA 0.11 0.23 0.57 -0.75 4.39 4.55 1xtgA1 THR 183 HB 0.28 -0.02 0.20 -0.04 4.32 4.74 1xtgA1 THR 183 HG23 -0.04 -0.04 -0.43 -0.04 1.22 0.66 1xtgA1 GLN 184 H 0.06 0.70 0.43 -0.55 8.47 9.11 1xtgA1 GLN 184 HA 0.19 0.18 0.90 -0.75 4.36 4.87 1xtgA1 GLN 184 HB2 0.07 0.00 0.20 -0.04 2.15 2.38 1xtgA1 GLN 184 HB3 0.09 -0.09 -0.02 -0.04 2.02 1.97 1xtgA1 GLN 184 HG2 0.11 0.24 0.08 -0.04 2.40 2.79 1xtgA1 GLN 184 HG3 0.10 -0.06 0.08 -0.04 2.39 2.46 1xtgA1 GLN 184 HE21 0.13 -0.19 -0.24 -0.04 6.97 6.63 1xtgA1 GLN 184 HE22 0.14 0.53 -0.21 -0.04 7.69 8.10 1xtgA1 TYR 185 H 0.28 0.88 0.41 -0.55 8.29 9.32 1xtgA1 TYR 185 HA 0.12 0.24 0.99 -0.75 4.56 5.16 1xtgA1 TYR 185 HB2 0.03 -0.01 0.10 -0.04 3.06 3.13 1xtgA1 TYR 185 HB3 0.10 -0.05 -0.04 -0.04 2.98 2.95 1xtgA1 TYR 185 HD2 0.15 0.05 -0.11 -0.04 7.15 7.20 1xtgA1 TYR 185 HE2 0.23 0.03 -0.12 -0.04 6.85 6.95 1xtgA1 ILE 186 H 0.14 0.76 0.41 -0.55 8.25 9.01 1xtgA1 ILE 186 HA 0.14 0.29 1.28 -0.75 4.18 5.14 1xtgA1 ILE 186 HB 0.09 -0.03 0.17 -0.04 1.89 2.07 1xtgA1 ILE 186 HG12 0.08 0.00 -0.07 -0.04 1.49 1.46 1xtgA1 ILE 186 HG13 0.07 -0.02 -0.23 -0.04 1.21 0.99 1xtgA1 ILE 186 HG23 0.07 0.00 -0.25 -0.04 0.93 0.71 1xtgA1 ILE 186 HD13 -0.01 -0.01 -0.21 -0.04 0.88 0.60 1xtgA1 ARG 187 H 0.18 0.35 0.30 -0.55 8.46 8.74 1xtgA1 ARG 187 HA 0.22 0.31 0.61 -0.75 4.34 4.72 1xtgA1 ARG 187 HB2 0.20 -0.15 0.27 -0.04 1.90 2.18 1xtgA1 ARG 187 HB3 0.21 0.02 0.01 -0.04 1.80 2.00 1xtgA1 ARG 187 HG2 0.13 0.16 -0.02 -0.04 1.67 1.90 1xtgA1 ARG 187 HG3 0.13 -0.06 -0.05 -0.04 1.67 1.66 1xtgA1 ARG 187 HD2 0.08 -0.03 -0.00 -0.04 3.22 3.23 1xtgA1 ARG 187 HD3 0.08 -0.09 0.06 -0.04 3.22 3.24 1xtgA1 PHE 188 H 0.28 0.85 0.35 -0.55 8.34 9.26 1xtgA1 PHE 188 HA -0.63 0.06 0.64 -0.75 4.62 3.94 1xtgA1 PHE 188 HB2 -0.16 0.04 -0.35 -0.04 3.15 2.64 1xtgA1 PHE 188 HB3 -0.06 0.02 -0.14 -0.04 3.06 2.84 1xtgA1 PHE 188 HD2 -0.49 0.02 -0.17 -0.04 7.28 6.60 1xtgA1 PHE 188 HE2 -0.23 -0.06 -0.18 -0.04 7.38 6.88 1xtgA1 PHE 188 HZ -0.18 -0.01 -0.08 -0.04 7.32 7.01 1xtgA1 SER 189 H -2.05 0.26 0.12 -0.55 8.46 6.24 1xtgA1 SER 189 HA -0.04 0.19 0.75 -0.75 4.49 4.63 1xtgA1 SER 189 HB2 0.32 0.13 -0.04 -0.04 3.95 4.32 1xtgA1 SER 189 HB3 0.18 0.07 0.06 -0.04 3.93 4.19 1xtgA1 PRO 190 HA -0.28 0.19 0.64 -0.51 4.44 4.48 1xtgA1 PRO 190 HB2 -0.16 -0.00 -0.01 -0.04 2.28 2.07 1xtgA1 PRO 190 HB3 -0.05 0.06 -0.15 -0.04 2.02 1.84 1xtgA1 PRO 190 HG2 -0.15 0.04 -0.09 -0.04 2.03 1.79 1xtgA1 PRO 190 HG3 -0.34 0.07 0.06 -0.04 2.03 1.78 1xtgA1 PRO 190 HD2 -0.14 0.09 0.21 -0.04 3.68 3.79 1xtgA1 PRO 190 HD3 -0.59 0.20 0.04 -0.04 3.65 3.25 1xtgA1 ASP 191 H 0.00 0.06 -0.23 -0.55 8.40 7.68 1xtgA1 ASP 191 HA -0.19 0.19 0.71 -0.75 4.63 4.59 1xtgA1 ASP 191 HB2 -0.11 0.00 0.02 -0.04 2.71 2.58 1xtgA1 ASP 191 HB3 -0.37 0.05 0.18 -0.04 2.70 2.52 1xtgA1 PHE 192 H 0.06 0.25 -0.23 -0.55 8.34 7.88 1xtgA1 PHE 192 HA -0.08 0.26 0.92 -0.75 4.62 4.97 1xtgA1 PHE 192 HB2 -0.15 -0.02 -0.11 -0.04 3.15 2.83 1xtgA1 PHE 192 HB3 -0.24 0.03 0.07 -0.04 3.06 2.87 1xtgA1 PHE 192 HD2 -0.32 -0.04 -0.21 -0.04 7.28 6.67 1xtgA1 PHE 192 HE2 -1.03 -0.03 -0.09 -0.04 7.38 6.19 1xtgA1 PHE 192 HZ -0.40 -0.05 -0.05 -0.04 7.32 6.77 1xtgA1 THR 193 H 0.09 0.53 0.33 -0.55 8.28 8.69 1xtgA1 THR 193 HA -0.07 0.08 0.49 -0.75 4.39 4.14 1xtgA1 THR 193 HB 0.22 0.06 -0.19 -0.04 4.32 4.37 1xtgA1 THR 193 HG23 0.37 0.03 -0.20 -0.04 1.22 1.38 1xtgA1 PHE 194 H 0.38 0.10 0.19 -0.55 8.34 8.45 1xtgA1 PHE 194 HA 0.11 0.27 0.97 -0.75 4.62 5.21 1xtgA1 PHE 194 HB2 0.20 -0.08 0.05 -0.04 3.15 3.29 1xtgA1 PHE 194 HB3 0.14 0.04 0.16 -0.04 3.06 3.35 1xtgA1 PHE 194 HD2 0.10 -0.01 0.04 -0.04 7.28 7.36 1xtgA1 PHE 194 HE2 0.05 0.03 -0.00 -0.04 7.38 7.42 1xtgA1 PHE 194 HZ -0.44 0.21 0.09 -0.04 7.32 7.14 1xtgA1 GLY 195 H 0.23 0.63 0.39 -0.55 8.43 9.13 1xtgA1 GLY 195 HA2 0.35 0.42 0.98 -0.51 4.01 5.26 1xtgA1 GLY 195 HA3 0.27 0.13 0.28 -0.51 4.01 4.17 1xtgA1 PHE 196 H -0.11 0.81 0.23 -0.55 8.34 8.72 1xtgA1 PHE 196 HA 0.12 0.13 0.83 -0.75 4.62 4.94 1xtgA1 PHE 196 HB2 0.07 0.08 -0.01 -0.04 3.15 3.25 1xtgA1 PHE 196 HB3 0.11 -0.00 -0.23 -0.04 3.06 2.90 1xtgA1 PHE 196 HD2 0.11 0.10 -0.38 -0.04 7.28 7.07 1xtgA1 PHE 196 HE2 0.01 0.03 -0.52 -0.04 7.38 6.86 1xtgA1 PHE 196 HZ -0.06 0.05 -0.60 -0.04 7.32 6.67 1xtgA1 GLU 197 H 0.26 0.31 0.13 -0.55 8.60 8.75 1xtgA1 GLU 197 HA 0.13 0.05 0.89 -0.75 4.29 4.61 1xtgA1 GLU 197 HB2 0.11 0.07 0.04 -0.04 2.09 2.27 1xtgA1 GLU 197 HB3 0.09 0.15 0.03 -0.04 1.99 2.23 1xtgA1 GLU 197 HG2 0.07 -0.13 -0.05 -0.04 2.34 2.18 1xtgA1 GLU 197 HG3 0.05 0.14 0.01 -0.04 2.34 2.51 1xtgA1 GLU 198 H 0.17 0.09 0.09 -0.55 8.60 8.41 1xtgA1 GLU 198 HA 0.12 0.05 0.46 -0.75 4.29 4.16 1xtgA1 GLU 198 HB2 0.06 -0.02 0.08 -0.04 2.09 2.16 1xtgA1 GLU 198 HB3 0.01 0.11 -0.03 -0.04 1.99 2.04 1xtgA1 GLU 198 HG2 -0.10 0.01 -0.02 -0.04 2.34 2.19 1xtgA1 GLU 198 HG3 -0.40 -0.04 -0.03 -0.04 2.34 1.83 1xtgA1 SER 199 H 0.02 0.06 0.13 -0.55 8.46 8.12 1xtgA1 SER 199 HA -0.00 -0.01 0.34 -0.75 4.49 4.06 1xtgA1 SER 199 HB2 -0.03 -0.07 0.14 -0.04 3.95 3.95 1xtgA1 SER 199 HB3 -0.02 0.02 0.06 -0.04 3.93 3.95 1xtgA1 LEU 200 H -0.01 0.05 0.14 -0.55 8.37 8.01 1xtgA1 LEU 200 HA 0.01 0.09 0.39 -0.75 4.35 4.09 1xtgA1 LEU 200 HB2 -0.01 0.00 0.10 -0.04 1.64 1.69 1xtgA1 LEU 200 HB3 -0.00 -0.07 0.04 -0.04 1.64 1.57 1xtgA1 LEU 200 HG -0.00 -0.02 0.10 -0.04 1.64 1.68 1xtgA1 LEU 200 HD13 -0.01 0.01 0.02 -0.04 0.93 0.91 1xtgA1 LEU 200 HD23 0.01 0.04 -0.01 -0.04 0.89 0.89 1xtgA1 GLU 201 H 0.01 0.19 0.12 -0.55 8.60 8.37 1xtgA1 GLU 201 HA -0.00 0.16 0.46 -0.75 4.29 4.14 1xtgA1 GLU 201 HB2 0.00 0.09 0.08 -0.04 2.09 2.22 1xtgA1 GLU 201 HB3 0.00 0.02 0.17 -0.04 1.99 2.14 1xtgA1 GLU 201 HG2 0.01 0.02 0.02 -0.04 2.34 2.35 1xtgA1 GLU 201 HG3 0.01 -0.01 0.06 -0.04 2.34 2.36 1xtgA1 VAL 202 H -0.01 -0.03 -0.79 -0.55 8.24 6.86 1xtgA1 VAL 202 HA -0.01 -0.03 0.17 -0.75 4.13 3.51 1xtgA1 VAL 202 HB -0.01 0.18 -0.01 -0.04 2.12 2.23 1xtgA1 VAL 202 HG13 -0.01 -0.02 0.09 -0.04 0.97 0.99 1xtgA1 VAL 202 HG23 -0.02 0.01 -0.23 -0.04 0.95 0.67 1xtgA1 ASP 203 H -0.00 0.03 -0.88 -0.55 8.40 7.00 1xtgA1 ASP 203 HA -0.00 0.04 0.60 -0.75 4.63 4.52 1xtgA1 ASP 203 HB2 -0.00 0.05 -0.01 -0.04 2.71 2.70 1xtgA1 ASP 203 HB3 -0.00 -0.03 -0.04 -0.04 2.70 2.59 1xtgA1 THR 204 H 0.00 0.12 0.01 -0.55 8.28 7.86 1xtgA1 THR 204 HA 0.00 -0.03 0.34 -0.75 4.39 3.94 1xtgA1 THR 204 HB 0.00 0.17 0.07 -0.04 4.32 4.52 1xtgA1 THR 204 HG23 0.00 -0.00 -0.03 -0.04 1.22 1.15 1xtgA1 ASN 205 H 0.00 0.06 -0.13 -0.55 8.53 7.92 1xtgA1 ASN 205 HA 0.01 0.18 0.48 -0.75 4.76 4.68 1xtgA1 ASN 205 HB2 0.01 0.20 -0.34 -0.04 2.88 2.71 1xtgA1 ASN 205 HB3 0.00 -0.13 -0.09 -0.04 2.79 2.54 1xtgA1 ASN 205 HD21 0.03 0.01 -0.06 -0.04 7.03 6.97 1xtgA1 ASN 205 HD22 0.02 0.05 0.01 -0.04 7.74 7.77 1xtgA1 PRO 206 HA 0.00 -0.00 0.43 -0.51 4.44 4.36 1xtgA1 PRO 206 HB2 0.01 0.09 0.14 -0.04 2.28 2.47 1xtgA1 PRO 206 HB3 0.01 0.05 0.09 -0.04 2.02 2.13 1xtgA1 PRO 206 HG2 0.00 0.09 0.05 -0.04 2.03 2.13 1xtgA1 PRO 206 HG3 0.00 0.02 0.05 -0.04 2.03 2.07 1xtgA1 PRO 206 HD2 0.01 0.17 0.08 -0.04 3.68 3.90 1xtgA1 PRO 206 HD3 0.00 0.08 -0.03 -0.04 3.65 3.67 1xtgA1 LEU 207 H 0.00 0.14 0.24 -0.55 8.37 8.20 1xtgA1 LEU 207 HA 0.01 0.04 0.27 -0.75 4.35 3.91 1xtgA1 LEU 207 HB2 -0.00 0.03 0.07 -0.04 1.64 1.69 1xtgA1 LEU 207 HB3 -0.01 0.01 0.12 -0.04 1.64 1.72 1xtgA1 LEU 207 HG -0.01 0.00 0.13 -0.04 1.64 1.73 1xtgA1 LEU 207 HD13 -0.03 0.01 0.02 -0.04 0.93 0.89 1xtgA1 LEU 207 HD23 -0.01 -0.00 0.04 -0.04 0.89 0.88 1xtgA1 LEU 208 H 0.01 -0.07 -0.96 -0.55 8.37 6.81 1xtgA1 LEU 208 HA 0.01 0.12 0.48 -0.75 4.35 4.22 1xtgA1 LEU 208 HB2 0.01 -0.04 0.11 -0.04 1.64 1.68 1xtgA1 LEU 208 HB3 0.01 0.04 0.14 -0.04 1.64 1.79 1xtgA1 LEU 208 HG 0.01 -0.10 -0.05 -0.04 1.64 1.47 1xtgA1 LEU 208 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 1xtgA1 LEU 208 HD23 0.02 0.03 -0.01 -0.04 0.89 0.88 1xtgA1 GLY 209 H 0.02 0.56 0.18 -0.55 8.43 8.64 1xtgA1 GLY 209 HA2 0.00 0.17 0.76 -0.51 4.01 4.43 1xtgA1 GLY 209 HA3 0.01 -0.11 0.28 -0.51 4.01 3.69 1xtgA1 ALA 210 H 0.00 -0.10 0.08 -0.55 8.40 7.84 1xtgA1 ALA 210 HA 0.02 0.18 0.39 -0.75 4.34 4.18 1xtgA1 ALA 210 HB3 0.00 0.06 -0.09 -0.04 1.41 1.35 1xtgA1 GLY 211 H 0.03 -0.02 -0.01 -0.55 8.43 7.88 1xtgA1 GLY 211 HA2 0.04 -0.09 -0.22 -0.51 4.01 3.23 1xtgA1 GLY 211 HA3 0.07 0.10 0.09 -0.51 4.01 3.76 1xtgA1 LYS 212 H -0.10 -0.03 0.02 -0.55 8.42 7.76 1xtgA1 LYS 212 HA -0.19 0.14 0.33 -0.75 4.32 3.84 1xtgA1 LYS 212 HB2 -0.23 -0.01 0.06 -0.04 1.87 1.64 1xtgA1 LYS 212 HB3 -0.53 -0.02 0.11 -0.04 1.79 1.31 1xtgA1 LYS 212 HG2 -0.92 -0.04 -0.14 -0.04 1.46 0.32 1xtgA1 LYS 212 HG3 -0.38 -0.01 0.03 -0.04 1.46 1.06 1xtgA1 LYS 212 HD2 -0.31 -0.02 -0.03 -0.04 1.69 1.29 1xtgA1 LYS 212 HD3 -0.23 0.04 -0.01 -0.04 1.68 1.44 1xtgA1 LYS 212 HE2 -0.30 -0.04 0.01 -0.04 2.99 2.62 1xtgA1 LYS 212 HE3 -0.92 0.01 -0.04 -0.04 2.99 2.00 1xtgA1 PHE 213 H -0.27 0.34 0.06 -0.55 8.34 7.92 1xtgA1 PHE 213 HA -0.36 0.31 0.97 -0.75 4.62 4.78 1xtgA1 PHE 213 HB2 -1.26 -0.02 -0.03 -0.04 3.15 1.80 1xtgA1 PHE 213 HB3 -0.52 0.09 -0.11 -0.04 3.06 2.48 1xtgA1 PHE 213 HD2 -0.21 0.03 -0.12 -0.04 7.28 6.94 1xtgA1 PHE 213 HE2 -0.02 0.03 -0.03 -0.04 7.38 7.31 1xtgA1 PHE 213 HZ -0.01 0.03 -0.03 -0.04 7.32 7.27 1xtgA1 ALA 214 H -0.20 0.69 0.35 -0.55 8.40 8.69 1xtgA1 ALA 214 HA 0.15 0.29 0.94 -0.75 4.34 4.97 1xtgA1 ALA 214 HB3 -0.38 0.00 0.00 -0.04 1.41 0.99 1xtgA1 THR 215 H 0.45 0.54 0.25 -0.55 8.28 8.98 1xtgA1 THR 215 HA 0.45 0.08 0.51 -0.75 4.39 4.67 1xtgA1 THR 215 HB 0.49 -0.12 0.15 -0.04 4.32 4.80 1xtgA1 THR 215 HG23 0.26 0.01 -0.15 -0.04 1.22 1.30 1xtgA1 ASP 216 H 0.27 0.16 0.18 -0.55 8.40 8.47 1xtgA1 ASP 216 HA 0.45 0.21 0.55 -0.75 4.63 5.09 1xtgA1 ASP 216 HB2 0.23 0.11 0.14 -0.04 2.71 3.15 1xtgA1 ASP 216 HB3 0.14 -0.09 0.16 -0.04 2.70 2.86 1xtgA1 PRO 217 HA 0.24 0.06 0.39 -0.51 4.44 4.62 1xtgA1 PRO 217 HB2 -0.08 0.01 0.00 -0.04 2.28 2.16 1xtgA1 PRO 217 HB3 0.06 0.10 0.11 -0.04 2.02 2.25 1xtgA1 PRO 217 HG2 -0.21 0.06 0.04 -0.04 2.03 1.88 1xtgA1 PRO 217 HG3 0.15 0.14 0.06 -0.04 2.03 2.34 1xtgA1 PRO 217 HD2 0.08 0.04 0.18 -0.04 3.68 3.94 1xtgA1 PRO 217 HD3 0.46 0.31 0.30 -0.04 3.65 4.68 1xtgA1 ALA 218 H 0.02 0.13 -0.35 -0.55 8.40 7.66 1xtgA1 ALA 218 HA -0.13 0.09 0.36 -0.75 4.34 3.92 1xtgA1 ALA 218 HB3 -0.36 0.04 -0.03 -0.04 1.41 1.02 1xtgA1 VAL 219 H 0.06 0.37 -0.25 -0.55 8.24 7.88 1xtgA1 VAL 219 HA 0.13 0.09 0.45 -0.75 4.13 4.05 1xtgA1 VAL 219 HB 0.16 0.12 0.10 -0.04 2.12 2.46 1xtgA1 VAL 219 HG13 0.16 -0.00 -0.13 -0.04 0.97 0.95 1xtgA1 VAL 219 HG23 0.26 -0.00 -0.07 -0.04 0.95 1.10 1xtgA1 THR 220 H 0.16 0.29 -0.15 -0.55 8.28 8.04 1xtgA1 THR 220 HA 0.18 0.02 0.37 -0.75 4.39 4.21 1xtgA1 THR 220 HB 0.41 0.17 0.13 -0.04 4.32 4.99 1xtgA1 THR 220 HG23 0.66 0.00 -0.04 -0.04 1.22 1.80 1xtgA1 LEU 221 H -0.07 0.48 -0.21 -0.55 8.37 8.02 1xtgA1 LEU 221 HA -0.60 0.05 0.40 -0.75 4.35 3.44 1xtgA1 LEU 221 HB2 -1.04 0.01 0.01 -0.04 1.64 0.58 1xtgA1 LEU 221 HB3 -0.44 0.07 0.04 -0.04 1.64 1.27 1xtgA1 LEU 221 HG -0.67 0.01 -0.31 -0.04 1.64 0.63 1xtgA1 LEU 221 HD13 -0.97 -0.01 -0.05 -0.04 0.93 -0.15 1xtgA1 LEU 221 HD23 -0.89 0.01 -0.16 -0.04 0.89 -0.19 1xtgA1 ALA 222 H -0.24 0.46 -0.23 -0.55 8.40 7.83 1xtgA1 ALA 222 HA -0.49 0.02 0.32 -0.75 4.34 3.44 1xtgA1 ALA 222 HB3 -0.86 0.04 0.08 -0.04 1.41 0.62 1xtgA1 HIS 223 H -0.02 0.53 -0.36 -0.55 8.41 8.02 1xtgA1 HIS 223 HA -0.14 0.00 0.31 -0.75 4.63 4.05 1xtgA1 HIS 223 HB2 0.00 0.02 0.09 -0.04 3.26 3.34 1xtgA1 HIS 223 HB3 0.02 0.23 0.13 -0.04 3.20 3.54 1xtgA1 HIS 223 HD2 0.12 0.03 -0.26 -0.04 6.97 6.82 1xtgA1 HIS 223 HE1 -1.09 -0.03 -0.08 -0.04 7.75 6.51 1xtgA1 GLN 224 H 0.03 0.43 -0.18 -0.55 8.47 8.20 1xtgA1 GLN 224 HA 0.19 -0.01 0.42 -0.75 4.36 4.21 1xtgA1 GLN 224 HB2 -0.09 0.11 0.05 -0.04 2.15 2.18 1xtgA1 GLN 224 HB3 0.06 -0.04 -0.07 -0.04 2.02 1.93 1xtgA1 GLN 224 HG2 0.19 0.18 0.04 -0.04 2.40 2.77 1xtgA1 GLN 224 HG3 0.18 0.03 -0.09 -0.04 2.39 2.48 1xtgA1 GLN 224 HE21 0.28 -0.00 -0.11 -0.04 6.97 7.10 1xtgA1 GLN 224 HE22 0.33 0.01 -0.10 -0.04 7.69 7.89 1xtgA1 LEU 225 H -0.20 0.57 -0.22 -0.55 8.37 7.98 1xtgA1 LEU 225 HA -0.09 0.01 0.36 -0.75 4.35 3.87 1xtgA1 LEU 225 HB2 -0.27 0.11 0.07 -0.04 1.64 1.50 1xtgA1 LEU 225 HB3 -0.16 -0.02 -0.05 -0.04 1.64 1.36 1xtgA1 LEU 225 HG -0.33 0.16 -0.07 -0.04 1.64 1.35 1xtgA1 LEU 225 HD13 -0.39 -0.02 -0.13 -0.04 0.93 0.34 1xtgA1 LEU 225 HD23 -0.08 -0.01 -0.09 -0.04 0.89 0.67 1xtgA1 ILE 226 H -0.26 0.51 -0.31 -0.55 8.25 7.65 1xtgA1 ILE 226 HA -0.25 0.05 0.44 -0.75 4.18 3.66 1xtgA1 ILE 226 HB -0.46 0.12 0.14 -0.04 1.89 1.65 1xtgA1 ILE 226 HG12 -0.02 -0.03 -0.15 -0.04 1.49 1.25 1xtgA1 ILE 226 HG13 -0.18 0.17 -0.06 -0.04 1.21 1.10 1xtgA1 ILE 226 HG23 -0.40 0.01 -0.05 -0.04 0.93 0.45 1xtgA1 ILE 226 HD13 0.04 -0.01 -0.37 -0.04 0.88 0.50 1xtgA1 HIS 227 H -0.31 0.37 -0.17 -0.55 8.41 7.76 1xtgA1 HIS 227 HA -0.21 -0.01 0.41 -0.75 4.63 4.07 1xtgA1 HIS 227 HB2 -0.08 0.22 0.19 -0.04 3.26 3.56 1xtgA1 HIS 227 HB3 -0.02 -0.04 -0.02 -0.04 3.20 3.07 1xtgA1 HIS 227 HD2 -0.03 0.00 -0.06 -0.04 6.97 6.84 1xtgA1 HIS 227 HE1 -0.07 -0.11 -0.23 -0.04 7.75 7.29 1xtgA1 ALA 228 H -0.00 0.53 -0.16 -0.55 8.40 8.23 1xtgA1 ALA 228 HA 0.08 -0.02 0.36 -0.75 4.34 3.99 1xtgA1 ALA 228 HB3 0.03 0.05 0.07 -0.04 1.41 1.51 1xtgA1 GLY 229 H -0.08 0.52 -0.31 -0.55 8.43 8.02 1xtgA1 GLY 229 HA2 0.16 0.03 0.35 -0.51 4.01 4.04 1xtgA1 GLY 229 HA3 0.01 0.08 0.30 -0.51 4.01 3.89 1xtgA1 HIS 230 H -0.17 0.52 -0.08 -0.55 8.41 8.13 1xtgA1 HIS 230 HA 0.04 0.03 0.33 -0.75 4.63 4.28 1xtgA1 HIS 230 HB2 0.05 0.08 0.14 -0.04 3.26 3.49 1xtgA1 HIS 230 HB3 -0.01 -0.13 -0.15 -0.04 3.20 2.87 1xtgA1 HIS 230 HD2 -0.08 -0.07 -0.08 -0.04 6.97 6.69 1xtgA1 HIS 230 HE1 -0.17 -0.07 -0.07 -0.04 7.75 7.39 1xtgA1 ARG 231 H 0.16 0.66 -0.16 -0.55 8.46 8.57 1xtgA1 ARG 231 HA 0.16 -0.03 0.57 -0.75 4.34 4.29 1xtgA1 ARG 231 HB2 0.12 0.14 0.10 -0.04 1.90 2.22 1xtgA1 ARG 231 HB3 0.13 -0.09 0.03 -0.04 1.80 1.82 1xtgA1 ARG 231 HG2 0.11 -0.12 0.00 -0.04 1.67 1.63 1xtgA1 ARG 231 HG3 0.15 0.06 0.04 -0.04 1.67 1.88 1xtgA1 ARG 231 HD2 0.05 -0.08 -0.05 -0.04 3.22 3.11 1xtgA1 ARG 231 HD3 0.09 0.02 -0.22 -0.04 3.22 3.07 1xtgA1 LEU 232 H 0.19 0.61 -0.11 -0.55 8.37 8.52 1xtgA1 LEU 232 HA 0.11 -0.07 0.62 -0.75 4.35 4.25 1xtgA1 LEU 232 HB2 0.19 0.04 0.18 -0.04 1.64 2.01 1xtgA1 LEU 232 HB3 -0.02 0.16 0.12 -0.04 1.64 1.86 1xtgA1 LEU 232 HG 0.11 -0.05 0.11 -0.04 1.64 1.76 1xtgA1 LEU 232 HD13 0.09 -0.00 -0.05 -0.04 0.93 0.93 1xtgA1 LEU 232 HD23 0.08 0.08 0.12 -0.04 0.89 1.12 1xtgA1 TYR 233 H 0.40 0.33 -0.27 -0.55 8.29 8.20 1xtgA1 TYR 233 HA 0.19 0.28 0.64 -0.75 4.56 4.91 1xtgA1 TYR 233 HB2 0.19 0.02 0.04 -0.04 3.06 3.28 1xtgA1 TYR 233 HB3 0.37 -0.08 0.07 -0.04 2.98 3.31 1xtgA1 TYR 233 HD2 0.15 0.12 -0.00 -0.04 7.15 7.37 1xtgA1 TYR 233 HE2 0.02 0.14 -0.06 -0.04 6.85 6.91 1xtgA1 GLY 234 H 0.24 0.22 -0.66 -0.55 8.43 7.68 1xtgA1 GLY 234 HA2 0.20 0.05 0.17 -0.51 4.01 3.92 1xtgA1 GLY 234 HA3 0.27 -0.25 0.12 -0.51 4.01 3.64 1xtgA1 ILE 235 H 0.14 0.56 -0.11 -0.55 8.25 8.29 1xtgA1 ILE 235 HA -0.70 0.17 0.94 -0.75 4.18 3.84 1xtgA1 ILE 235 HB -0.52 -0.11 0.12 -0.04 1.89 1.34 1xtgA1 ILE 235 HG12 0.14 0.11 -0.05 -0.04 1.49 1.65 1xtgA1 ILE 235 HG13 -0.12 -0.06 -0.17 -0.04 1.21 0.82 1xtgA1 ILE 235 HG23 0.23 0.05 -0.19 -0.04 0.93 0.98 1xtgA1 ILE 235 HD13 -0.15 -0.01 -0.07 -0.04 0.88 0.61 1xtgA1 ALA 236 H 0.05 0.48 -0.06 -0.55 8.40 8.32 1xtgA1 ALA 236 HA -0.03 -0.01 0.41 -0.75 4.34 3.96 1xtgA1 ALA 236 HB3 0.10 -0.01 -0.07 -0.04 1.41 1.39 1xtgA1 ILE 237 H -0.05 0.05 0.14 -0.55 8.25 7.84 1xtgA1 ILE 237 HA 0.02 0.11 0.49 -0.75 4.18 4.05 1xtgA1 ILE 237 HB -0.08 -0.16 0.04 -0.04 1.89 1.66 1xtgA1 ILE 237 HG12 -0.72 0.03 -0.00 -0.04 1.49 0.76 1xtgA1 ILE 237 HG13 -0.23 0.11 0.05 -0.04 1.21 1.09 1xtgA1 ILE 237 HG23 -0.24 0.04 -0.06 -0.04 0.93 0.62 1xtgA1 ILE 237 HD13 -0.27 -0.00 -0.12 -0.04 0.88 0.44 1xtgA1 ASN 238 H 0.04 0.13 0.17 -0.55 8.53 8.33 1xtgA1 ASN 238 HA 0.05 0.15 0.38 -0.75 4.76 4.58 1xtgA1 ASN 238 HB2 0.02 0.12 0.18 -0.04 2.88 3.15 1xtgA1 ASN 238 HB3 -0.00 -0.10 0.15 -0.04 2.79 2.80 1xtgA1 ASN 238 HD21 0.01 0.03 0.02 -0.04 7.03 7.04 1xtgA1 ASN 238 HD22 -0.00 0.05 0.04 -0.04 7.74 7.79 1xtgA1 PRO 239 HA 0.01 0.05 0.46 -0.51 4.44 4.45 1xtgA1 PRO 239 HB2 0.01 0.02 0.05 -0.04 2.28 2.32 1xtgA1 PRO 239 HB3 0.01 0.05 0.13 -0.04 2.02 2.16 1xtgA1 PRO 239 HG2 0.01 0.01 -0.01 -0.04 2.03 2.01 1xtgA1 PRO 239 HG3 0.02 0.07 0.05 -0.04 2.03 2.12 1xtgA1 PRO 239 HD2 0.03 0.05 0.21 -0.04 3.68 3.93 1xtgA1 PRO 239 HD3 0.03 0.22 0.15 -0.04 3.65 4.01 1xtgA1 ASN 240 H -0.01 0.01 -0.60 -0.55 8.53 7.38 1xtgA1 ASN 240 HA -0.02 0.11 0.43 -0.75 4.76 4.52 1xtgA1 ASN 240 HB2 -0.02 0.02 0.05 -0.04 2.88 2.89 1xtgA1 ASN 240 HB3 -0.01 -0.01 0.03 -0.04 2.79 2.75 1xtgA1 ASN 240 HD21 -0.04 -0.01 -0.09 -0.04 7.03 6.85 1xtgA1 ASN 240 HD22 -0.03 0.00 -0.06 -0.04 7.74 7.61 1xtgA1 ARG 241 H -0.08 0.43 -0.23 -0.55 8.46 8.03 1xtgA1 ARG 241 HA -0.28 0.08 0.61 -0.75 4.34 3.99 1xtgA1 ARG 241 HB2 -0.19 0.08 0.19 -0.04 1.90 1.93 1xtgA1 ARG 241 HB3 -0.84 -0.02 0.04 -0.04 1.80 0.93 1xtgA1 ARG 241 HG2 -0.03 -0.05 0.04 -0.04 1.67 1.59 1xtgA1 ARG 241 HG3 0.16 -0.01 0.04 -0.04 1.67 1.83 1xtgA1 ARG 241 HD2 -0.23 0.02 0.03 -0.04 3.22 3.00 1xtgA1 ARG 241 HD3 -0.11 0.01 -0.13 -0.04 3.22 2.95 1xtgA1 VAL 242 H -0.19 0.28 0.23 -0.55 8.24 8.01 1xtgA1 VAL 242 HA 0.16 0.06 0.91 -0.75 4.13 4.50 1xtgA1 VAL 242 HB 0.08 -0.07 -0.20 -0.04 2.12 1.89 1xtgA1 VAL 242 HG13 0.01 -0.02 -0.41 -0.04 0.97 0.52 1xtgA1 VAL 242 HG23 0.01 0.02 -0.14 -0.04 0.95 0.80 1xtgA1 PHE 243 H 0.34 0.72 0.25 -0.55 8.34 9.09 1xtgA1 PHE 243 HA 0.22 0.13 0.92 -0.75 4.62 5.13 1xtgA1 PHE 243 HB2 0.28 -0.01 -0.05 -0.04 3.15 3.32 1xtgA1 PHE 243 HB3 0.07 -0.00 0.15 -0.04 3.06 3.24 1xtgA1 PHE 243 HD2 0.02 -0.05 0.01 -0.04 7.28 7.21 1xtgA1 PHE 243 HE2 -0.47 -0.05 0.01 -0.04 7.38 6.83 1xtgA1 PHE 243 HZ -0.36 -0.04 0.02 -0.04 7.32 6.90 1xtgA1 LYS 244 H -0.15 0.16 0.17 -0.55 8.42 8.05 1xtgA1 LYS 244 HA -0.13 0.20 0.88 -0.75 4.32 4.52 1xtgA1 LYS 244 HB2 -0.11 -0.02 0.17 -0.04 1.87 1.86 1xtgA1 LYS 244 HB3 -0.12 0.01 -0.04 -0.04 1.79 1.60 1xtgA1 LYS 244 HG2 -0.03 0.00 -0.01 -0.04 1.46 1.38 1xtgA1 LYS 244 HG3 -0.04 0.03 -0.01 -0.04 1.46 1.40 1xtgA1 LYS 244 HD2 0.00 -0.08 -0.23 -0.04 1.69 1.34 1xtgA1 LYS 244 HD3 -0.00 0.02 0.00 -0.04 1.68 1.65 1xtgA1 LYS 244 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.91 1xtgA1 LYS 244 HE3 -0.00 -0.00 -0.08 -0.04 2.99 2.87 1xtgA1 VAL 245 H -0.12 0.84 0.45 -0.55 8.24 8.86 1xtgA1 VAL 245 HA -0.31 0.16 1.01 -0.75 4.13 4.24 1xtgA1 VAL 245 HB 0.08 -0.07 0.01 -0.04 2.12 2.10 1xtgA1 VAL 245 HG13 -0.04 0.04 -0.08 -0.04 0.97 0.84 1xtgA1 VAL 245 HG23 -0.16 0.03 -0.28 -0.04 0.95 0.51 1xtgA1 ASN 246 H -0.08 0.14 0.18 -0.55 8.53 8.23 1xtgA1 ASN 246 HA -0.01 0.21 0.88 -0.75 4.76 5.09 1xtgA1 ASN 246 HB2 -0.03 -0.02 0.12 -0.04 2.88 2.92 1xtgA1 ASN 246 HB3 -0.02 -0.05 0.16 -0.04 2.79 2.84 1xtgA1 ASN 246 HD21 -0.00 -0.03 0.07 -0.04 7.03 7.03 1xtgA1 ASN 246 HD22 -0.01 -0.05 0.11 -0.04 7.74 7.75 1xtgA1 THR 247 H 0.03 0.58 0.04 -0.55 8.28 8.39 1xtgA1 THR 247 HA 0.04 0.15 0.83 -0.75 4.39 4.66 1xtgA1 THR 247 HB 0.17 0.07 -0.27 -0.04 4.32 4.25 1xtgA1 THR 247 HG23 0.09 0.00 -0.31 -0.04 1.22 0.96 1xtgA1 ASN 248 H 0.00 0.15 0.13 -0.55 8.53 8.26 1xtgA1 ASN 248 HA -0.04 0.32 0.87 -0.75 4.76 5.15 1xtgA1 ASN 248 HB2 -0.04 -0.01 0.03 -0.04 2.88 2.82 1xtgA1 ASN 248 HB3 -0.05 0.03 0.15 -0.04 2.79 2.88 1xtgA1 ASN 248 HD21 -0.01 0.02 -0.07 -0.04 7.03 6.93 1xtgA1 ASN 248 HD22 -0.02 -0.01 -0.03 -0.04 7.74 7.65 1xtgA1 ALA 249 H -0.04 0.03 -0.07 -0.55 8.40 7.77 1xtgA1 ALA 249 HA -0.23 0.06 0.44 -0.75 4.34 3.86 1xtgA1 ALA 249 HB3 -0.27 0.02 0.06 -0.04 1.41 1.18 1xtgA1 TYR 250 H -0.07 0.17 -0.26 -0.55 8.29 7.58 1xtgA1 TYR 250 HA -0.14 0.19 1.03 -0.75 4.56 4.89 1xtgA1 TYR 250 HB2 -0.08 -0.05 -0.11 -0.04 3.06 2.78 1xtgA1 TYR 250 HB3 -0.04 0.07 -0.06 -0.04 2.98 2.91 1xtgA1 TYR 250 HD2 -0.15 -0.02 -0.34 -0.04 7.15 6.60 1xtgA1 TYR 250 HE2 -0.59 0.04 -0.11 -0.04 6.85 6.15 1xtgA1 TYR 251 H 0.14 0.61 0.23 -0.55 8.29 8.72 1xtgA1 TYR 251 HA 0.04 0.04 0.52 -0.75 4.56 4.40 1xtgA1 TYR 251 HB2 0.04 0.03 0.16 -0.04 3.06 3.25 1xtgA1 TYR 251 HB3 0.02 -0.02 0.04 -0.04 2.98 2.98 1xtgA1 TYR 251 HD2 0.03 0.03 -0.04 -0.04 7.15 7.13 1xtgA1 TYR 251 HE2 0.01 0.07 -0.03 -0.04 6.85 6.86 1xtgA1 GLU 252 H 0.15 0.13 0.19 -0.55 8.60 8.52 1xtgA1 GLU 252 HA 0.07 -0.02 0.33 -0.75 4.29 3.92 1xtgA1 GLU 252 HB2 0.09 0.16 -0.45 -0.04 2.09 1.84 1xtgA1 GLU 252 HB3 0.04 -0.01 0.15 -0.04 1.99 2.13 1xtgA1 GLU 252 HG2 0.03 0.02 -0.04 -0.04 2.34 2.32 1xtgA1 GLU 252 HG3 0.03 -0.02 0.06 -0.04 2.34 2.37 1xtgA1 MET 253 H 0.07 0.36 -0.51 -0.55 8.47 7.84 1xtgA1 MET 253 HA 0.02 0.13 0.87 -0.75 4.52 4.78 1xtgA1 MET 253 HB2 0.10 -0.02 -0.10 -0.04 2.15 2.10 1xtgA1 MET 253 HB3 0.04 -0.03 0.04 -0.04 2.03 2.04 1xtgA1 MET 253 HG2 0.04 0.18 -0.32 -0.04 2.63 2.48 1xtgA1 MET 253 HG3 -0.05 -0.04 -0.12 -0.04 2.56 2.30 1xtgA1 MET 253 HE3 -0.01 0.01 -0.11 -0.04 2.10 1.94 1xtgA1 SER 254 H 0.02 -0.01 0.23 -0.55 8.46 8.16 1xtgA1 SER 254 HA 0.02 0.38 1.01 -0.75 4.49 5.14 1xtgA1 SER 254 HB2 0.01 -0.03 0.14 -0.04 3.95 4.02 1xtgA1 SER 254 HB3 0.02 0.04 -0.13 -0.04 3.93 3.82 1xtgA1 GLY 255 H 0.02 0.04 0.27 -0.55 8.43 8.22 1xtgA1 GLY 255 HA2 0.02 0.15 1.03 -0.51 4.01 4.70 1xtgA1 GLY 255 HA3 0.01 0.00 0.35 -0.51 4.01 3.86 1xtgA1 LEU 256 H 0.02 0.62 0.43 -0.55 8.37 8.90 1xtgA1 LEU 256 HA 0.07 0.13 0.80 -0.75 4.35 4.60 1xtgA1 LEU 256 HB2 0.20 0.03 -0.20 -0.04 1.64 1.63 1xtgA1 LEU 256 HB3 0.19 -0.02 -0.01 -0.04 1.64 1.76 1xtgA1 LEU 256 HG 0.26 -0.02 -0.31 -0.04 1.64 1.53 1xtgA1 LEU 256 HD13 0.18 -0.02 0.05 -0.04 0.93 1.10 1xtgA1 LEU 256 HD23 0.65 -0.01 -0.14 -0.04 0.89 1.35 1xtgA1 GLU 257 H 0.06 0.26 0.16 -0.55 8.60 8.54 1xtgA1 GLU 257 HA 0.02 0.27 0.99 -0.75 4.29 4.82 1xtgA1 GLU 257 HB2 0.02 -0.02 -0.07 -0.04 2.09 1.98 1xtgA1 GLU 257 HB3 0.03 0.01 0.12 -0.04 1.99 2.11 1xtgA1 GLU 257 HG2 0.04 -0.02 -0.26 -0.04 2.34 2.06 1xtgA1 GLU 257 HG3 0.03 -0.00 -0.14 -0.04 2.34 2.18 1xtgA1 VAL 258 H 0.08 0.64 0.26 -0.55 8.24 8.67 1xtgA1 VAL 258 HA 0.03 0.17 0.99 -0.75 4.13 4.56 1xtgA1 VAL 258 HB -0.19 0.01 -0.00 -0.04 2.12 1.90 1xtgA1 VAL 258 HG13 -0.41 -0.01 -0.19 -0.04 0.97 0.33 1xtgA1 VAL 258 HG23 -0.02 0.03 0.05 -0.04 0.95 0.97 1xtgA1 SER 259 H 0.06 0.15 0.16 -0.55 8.46 8.29 1xtgA1 SER 259 HA 0.14 0.21 0.60 -0.75 4.49 4.68 1xtgA1 SER 259 HB2 0.06 0.14 0.18 -0.04 3.95 4.29 1xtgA1 SER 259 HB3 0.05 0.10 0.16 -0.04 3.93 4.20 1xtgA1 PHE 260 H 0.29 0.75 0.28 -0.55 8.34 9.11 1xtgA1 PHE 260 HA 0.04 0.06 0.41 -0.75 4.62 4.38 1xtgA1 PHE 260 HB2 -0.00 0.11 0.10 -0.04 3.15 3.31 1xtgA1 PHE 260 HB3 -0.05 0.02 -0.02 -0.04 3.06 2.96 1xtgA1 PHE 260 HD2 0.25 -0.02 -0.15 -0.04 7.28 7.32 1xtgA1 PHE 260 HE2 0.20 -0.01 -0.25 -0.04 7.38 7.28 1xtgA1 PHE 260 HZ 0.13 0.00 -0.01 -0.04 7.32 7.40 1xtgA1 GLU 261 H 0.12 0.17 -0.17 -0.55 8.60 8.18 1xtgA1 GLU 261 HA 0.02 0.09 0.41 -0.75 4.29 4.05 1xtgA1 GLU 261 HB2 0.06 0.01 0.09 -0.04 2.09 2.22 1xtgA1 GLU 261 HB3 0.13 0.04 -0.07 -0.04 1.99 2.05 1xtgA1 GLU 261 HG2 0.03 -0.07 0.15 -0.04 2.34 2.40 1xtgA1 GLU 261 HG3 0.08 0.09 0.02 -0.04 2.34 2.49 1xtgA1 GLU 262 H 0.09 0.07 -0.30 -0.55 8.60 7.91 1xtgA1 GLU 262 HA 0.02 0.09 0.40 -0.75 4.29 4.04 1xtgA1 GLU 262 HB2 0.05 0.03 0.14 -0.04 2.09 2.27 1xtgA1 GLU 262 HB3 0.02 0.00 -0.09 -0.04 1.99 1.88 1xtgA1 GLU 262 HG2 0.04 -0.00 0.06 -0.04 2.34 2.40 1xtgA1 GLU 262 HG3 0.04 -0.00 0.06 -0.04 2.34 2.40 1xtgA1 LEU 263 H 0.07 0.43 -0.16 -0.55 8.37 8.16 1xtgA1 LEU 263 HA 0.27 -0.06 0.29 -0.75 4.35 4.09 1xtgA1 LEU 263 HB2 -0.07 0.09 0.09 -0.04 1.64 1.71 1xtgA1 LEU 263 HB3 -0.01 0.07 -0.12 -0.04 1.64 1.53 1xtgA1 LEU 263 HG 0.03 0.14 -0.10 -0.04 1.64 1.67 1xtgA1 LEU 263 HD13 -0.21 -0.01 -0.10 -0.04 0.93 0.56 1xtgA1 LEU 263 HD23 0.03 -0.00 -0.06 -0.04 0.89 0.82 1xtgA1 ARG 264 H 0.00 0.62 -0.19 -0.55 8.46 8.34 1xtgA1 ARG 264 HA -0.03 -0.00 0.47 -0.75 4.34 4.02 1xtgA1 ARG 264 HB2 -0.08 -0.08 0.12 -0.04 1.90 1.82 1xtgA1 ARG 264 HB3 -0.06 0.07 0.22 -0.04 1.80 1.99 1xtgA1 ARG 264 HG2 -0.08 0.13 -0.22 -0.04 1.67 1.46 1xtgA1 ARG 264 HG3 -0.15 -0.03 0.06 -0.04 1.67 1.51 1xtgA1 ARG 264 HD2 -0.35 -0.06 0.05 -0.04 3.22 2.81 1xtgA1 ARG 264 HD3 -0.84 0.09 -0.00 -0.04 3.22 2.42 1xtgA1 THR 265 H -0.05 0.49 -0.10 -0.55 8.28 8.07 1xtgA1 THR 265 HA -0.08 0.17 0.44 -0.75 4.39 4.17 1xtgA1 THR 265 HB -0.47 -0.01 0.16 -0.04 4.32 3.96 1xtgA1 THR 265 HG23 -1.01 -0.03 -0.02 -0.04 1.22 0.13 1xtgA1 PHE 266 H 0.01 0.52 -0.18 -0.55 8.34 8.14 1xtgA1 PHE 266 HA 0.12 -0.06 0.45 -0.75 4.62 4.37 1xtgA1 PHE 266 HB2 0.07 0.14 0.13 -0.04 3.15 3.45 1xtgA1 PHE 266 HB3 0.10 -0.08 -0.05 -0.04 3.06 2.99 1xtgA1 PHE 266 HD2 0.11 -0.02 -0.09 -0.04 7.28 7.24 1xtgA1 PHE 266 HE2 -0.02 -0.02 -0.07 -0.04 7.38 7.23 1xtgA1 PHE 266 HZ 0.06 0.02 -0.03 -0.04 7.32 7.32 1xtgA1 GLY 267 H 0.13 0.45 -0.16 -0.55 8.43 8.30 1xtgA1 GLY 267 HA2 0.03 0.18 0.33 -0.51 4.01 4.05 1xtgA1 GLY 267 HA3 0.07 -0.02 0.52 -0.51 4.01 4.06 1xtgA1 GLY 268 H 0.03 0.15 0.15 -0.55 8.43 8.22 1xtgA1 GLY 268 HA2 0.01 0.07 0.34 -0.51 4.01 3.93 1xtgA1 GLY 268 HA3 0.04 0.01 0.39 -0.51 4.01 3.93 1xtgA1 HIS 269 H 0.08 0.17 0.23 -0.55 8.41 8.34 1xtgA1 HIS 269 HA -0.14 0.10 0.49 -0.75 4.63 4.32 1xtgA1 HIS 269 HB2 -0.10 0.02 0.14 -0.04 3.26 3.28 1xtgA1 HIS 269 HB3 -0.09 0.07 0.23 -0.04 3.20 3.36 1xtgA1 HIS 269 HD2 -0.07 -0.07 -0.06 -0.04 6.97 6.73 1xtgA1 HIS 269 HE1 -0.24 0.02 -0.05 -0.04 7.75 7.44 1xtgA1 ASP 270 H -0.03 0.18 0.07 -0.55 8.40 8.08 1xtgA1 ASP 270 HA -0.26 0.01 0.37 -0.75 4.63 4.00 1xtgA1 ASP 270 HB2 0.16 0.19 0.10 -0.04 2.71 3.11 1xtgA1 ASP 270 HB3 0.33 -0.01 0.04 -0.04 2.70 3.02 1xtgA1 ALA 271 H -0.04 0.43 -0.43 -0.55 8.40 7.81 1xtgA1 ALA 271 HA -0.05 0.00 0.25 -0.75 4.34 3.79 1xtgA1 ALA 271 HB3 -0.02 0.04 0.00 -0.04 1.41 1.39 1xtgA1 LYS 272 H -0.28 0.43 -0.44 -0.55 8.42 7.58 1xtgA1 LYS 272 HA -0.15 0.09 0.43 -0.75 4.32 3.93 1xtgA1 LYS 272 HB2 -0.41 0.15 0.09 -0.04 1.87 1.66 1xtgA1 LYS 272 HB3 -0.18 -0.09 0.10 -0.04 1.79 1.58 1xtgA1 LYS 272 HG2 -0.09 -0.05 0.01 -0.04 1.46 1.29 1xtgA1 LYS 272 HG3 -0.13 0.17 0.07 -0.04 1.46 1.53 1xtgA1 LYS 272 HD2 -0.03 -0.02 0.07 -0.04 1.69 1.67 1xtgA1 LYS 272 HD3 -0.05 -0.06 0.01 -0.04 1.68 1.54 1xtgA1 LYS 272 HE2 -0.03 -0.02 -0.04 -0.04 2.99 2.85 1xtgA1 LYS 272 HE3 -0.03 0.14 -0.22 -0.04 2.99 2.84 1xtgA1 PHE 273 H -0.32 0.45 -0.49 -0.55 8.34 7.43 1xtgA1 PHE 273 HA -0.31 0.03 0.43 -0.75 4.62 4.01 1xtgA1 PHE 273 HB2 -0.50 0.18 0.08 -0.04 3.15 2.87 1xtgA1 PHE 273 HB3 -1.25 -0.09 0.05 -0.04 3.06 1.73 1xtgA1 PHE 273 HD2 -0.11 0.05 0.07 -0.04 7.28 7.25 1xtgA1 PHE 273 HE2 0.07 -0.08 -0.02 -0.04 7.38 7.32 1xtgA1 PHE 273 HZ 0.12 -0.04 -0.04 -0.04 7.32 7.32 1xtgA1 ILE 274 H -0.21 0.43 -0.44 -0.55 8.25 7.47 1xtgA1 ILE 274 HA -0.43 -0.01 0.68 -0.75 4.18 3.67 1xtgA1 ILE 274 HB -0.14 0.20 0.12 -0.04 1.89 2.03 1xtgA1 ILE 274 HG12 -1.32 -0.07 -0.03 -0.04 1.49 0.03 1xtgA1 ILE 274 HG13 -0.48 -0.02 -0.07 -0.04 1.21 0.60 1xtgA1 ILE 274 HG23 0.08 0.00 -0.12 -0.04 0.93 0.84 1xtgA1 ILE 274 HD13 -0.13 0.02 0.01 -0.04 0.88 0.74 1xtgA1 ASP 275 H -0.01 0.09 0.15 -0.55 8.40 8.08 1xtgA1 ASP 275 HA -0.00 0.17 0.42 -0.75 4.63 4.46 1xtgA1 ASP 275 HB2 0.05 0.16 0.16 -0.04 2.71 3.04 1xtgA1 ASP 275 HB3 0.06 -0.11 0.14 -0.04 2.70 2.75 1xtgA1 SER 276 H 0.00 0.19 0.19 -0.55 8.46 8.30 1xtgA1 SER 276 HA 0.01 0.17 0.45 -0.75 4.49 4.36 1xtgA1 SER 276 HB2 0.00 -0.04 0.15 -0.04 3.95 4.01 1xtgA1 SER 276 HB3 0.00 0.03 0.03 -0.04 3.93 3.95 1xtgA1 LEU 277 H 0.00 0.09 -0.07 -0.55 8.37 7.85 1xtgA1 LEU 277 HA -0.02 0.11 0.41 -0.75 4.35 4.09 1xtgA1 LEU 277 HB2 -0.01 -0.06 0.09 -0.04 1.64 1.62 1xtgA1 LEU 277 HB3 -0.03 0.07 -0.03 -0.04 1.64 1.60 1xtgA1 LEU 277 HG -0.00 -0.04 0.06 -0.04 1.64 1.62 1xtgA1 LEU 277 HD13 -0.00 0.02 0.02 -0.04 0.93 0.92 1xtgA1 LEU 277 HD23 -0.01 0.02 0.02 -0.04 0.89 0.87 1xtgA1 GLN 278 H -0.01 0.04 -0.33 -0.55 8.47 7.63 1xtgA1 GLN 278 HA -0.26 0.06 0.40 -0.75 4.36 3.81 1xtgA1 GLN 278 HB2 0.11 0.14 0.08 -0.04 2.15 2.44 1xtgA1 GLN 278 HB3 0.07 0.03 0.00 -0.04 2.02 2.08 1xtgA1 GLN 278 HG2 0.01 0.04 0.03 -0.04 2.40 2.44 1xtgA1 GLN 278 HG3 0.04 -0.11 0.04 -0.04 2.39 2.33 1xtgA1 GLN 278 HE21 0.45 0.06 0.04 -0.04 6.97 7.48 1xtgA1 GLN 278 HE22 0.15 0.01 0.03 -0.04 7.69 7.84 1xtgA1 GLU 279 H 0.04 0.54 -0.18 -0.55 8.60 8.45 1xtgA1 GLU 279 HA 0.36 0.04 0.37 -0.75 4.29 4.31 1xtgA1 GLU 279 HB2 0.10 0.12 0.03 -0.04 2.09 2.30 1xtgA1 GLU 279 HB3 0.06 0.04 0.14 -0.04 1.99 2.19 1xtgA1 GLU 279 HG2 0.12 -0.03 -0.17 -0.04 2.34 2.22 1xtgA1 GLU 279 HG3 0.21 -0.03 0.01 -0.04 2.34 2.50 1xtgA1 ASN 280 H 0.01 0.57 -0.12 -0.55 8.53 8.44 1xtgA1 ASN 280 HA 0.03 0.03 0.46 -0.75 4.76 4.52 1xtgA1 ASN 280 HB2 -0.02 0.09 0.13 -0.04 2.88 3.03 1xtgA1 ASN 280 HB3 -0.02 -0.04 0.03 -0.04 2.79 2.72 1xtgA1 ASN 280 HD21 -0.00 -0.07 -0.04 -0.04 7.03 6.88 1xtgA1 ASN 280 HD22 -0.01 -0.05 -0.05 -0.04 7.74 7.59 1xtgA1 GLU 281 H -0.12 0.44 -0.26 -0.55 8.60 8.11 1xtgA1 GLU 281 HA -0.08 -0.01 0.40 -0.75 4.29 3.84 1xtgA1 GLU 281 HB2 -0.19 0.02 0.13 -0.04 2.09 2.01 1xtgA1 GLU 281 HB3 -0.50 0.21 0.22 -0.04 1.99 1.88 1xtgA1 GLU 281 HG2 -0.21 -0.02 -0.15 -0.04 2.34 1.92 1xtgA1 GLU 281 HG3 -0.15 -0.03 0.03 -0.04 2.34 2.14 1xtgA1 PHE 282 H -0.15 0.52 -0.16 -0.55 8.34 7.99 1xtgA1 PHE 282 HA 0.02 0.02 0.49 -0.75 4.62 4.39 1xtgA1 PHE 282 HB2 0.22 0.14 0.18 -0.04 3.15 3.64 1xtgA1 PHE 282 HB3 0.42 0.02 0.00 -0.04 3.06 3.46 1xtgA1 PHE 282 HD2 0.08 -0.00 -0.03 -0.04 7.28 7.28 1xtgA1 PHE 282 HE2 0.17 -0.05 -0.05 -0.04 7.38 7.41 1xtgA1 PHE 282 HZ 0.11 -0.05 -0.01 -0.04 7.32 7.33 1xtgA1 ARG 283 H 0.17 0.55 -0.01 -0.55 8.46 8.61 1xtgA1 ARG 283 HA -0.53 0.05 0.37 -0.75 4.34 3.47 1xtgA1 ARG 283 HB2 -0.01 0.06 0.12 -0.04 1.90 2.03 1xtgA1 ARG 283 HB3 -0.02 0.04 0.14 -0.04 1.80 1.91 1xtgA1 ARG 283 HG2 -0.03 -0.03 -0.15 -0.04 1.67 1.42 1xtgA1 ARG 283 HG3 -0.47 0.01 0.02 -0.04 1.67 1.18 1xtgA1 ARG 283 HD2 0.03 -0.04 -0.02 -0.04 3.22 3.15 1xtgA1 ARG 283 HD3 0.09 0.03 -0.02 -0.04 3.22 3.27 1xtgA1 LEU 284 H 0.01 0.58 -0.22 -0.55 8.37 8.19 1xtgA1 LEU 284 HA -0.03 -0.00 0.44 -0.75 4.35 3.99 1xtgA1 LEU 284 HB2 -0.03 0.11 0.13 -0.04 1.64 1.81 1xtgA1 LEU 284 HB3 0.01 0.09 0.07 -0.04 1.64 1.76 1xtgA1 LEU 284 HG -0.02 -0.02 0.00 -0.04 1.64 1.56 1xtgA1 LEU 284 HD13 0.04 -0.02 -0.04 -0.04 0.93 0.87 1xtgA1 LEU 284 HD23 -0.07 -0.01 0.03 -0.04 0.89 0.80 1xtgA1 TYR 285 H 0.09 0.46 -0.19 -0.55 8.29 8.09 1xtgA1 TYR 285 HA -0.12 -0.03 0.44 -0.75 4.56 4.10 1xtgA1 TYR 285 HB2 -0.13 0.09 0.21 -0.04 3.06 3.19 1xtgA1 TYR 285 HB3 -0.35 0.14 0.29 -0.04 2.98 3.02 1xtgA1 TYR 285 HD2 -0.79 0.02 -0.00 -0.04 7.15 6.33 1xtgA1 TYR 285 HE2 -0.08 0.08 0.05 -0.04 6.85 6.85 1xtgA1 TYR 286 H 0.00 0.63 0.00 -0.55 8.29 8.37 1xtgA1 TYR 286 HA -0.01 0.06 0.50 -0.75 4.56 4.36 1xtgA1 TYR 286 HB2 0.15 0.05 0.07 -0.04 3.06 3.28 1xtgA1 TYR 286 HB3 0.19 0.03 0.02 -0.04 2.98 3.17 1xtgA1 TYR 286 HD2 0.29 0.01 -0.04 -0.04 7.15 7.36 1xtgA1 TYR 286 HE2 0.25 0.01 0.01 -0.04 6.85 7.07 1xtgA1 TYR 287 H -0.11 0.42 -0.34 -0.55 8.29 7.71 1xtgA1 TYR 287 HA -1.72 0.02 0.43 -0.75 4.56 2.54 1xtgA1 TYR 287 HB2 -0.98 0.04 0.12 -0.04 3.06 2.20 1xtgA1 TYR 287 HB3 -0.39 0.15 0.23 -0.04 2.98 2.92 1xtgA1 TYR 287 HD2 -0.64 0.05 -0.02 -0.04 7.15 6.50 1xtgA1 TYR 287 HE2 -0.11 -0.03 -0.11 -0.04 6.85 6.56 1xtgA1 ASN 288 H -0.20 0.53 -0.22 -0.55 8.53 8.09 1xtgA1 ASN 288 HA -0.39 -0.03 0.47 -0.75 4.76 4.05 1xtgA1 ASN 288 HB2 -0.25 0.29 0.23 -0.04 2.88 3.11 1xtgA1 ASN 288 HB3 -0.20 -0.08 0.05 -0.04 2.79 2.52 1xtgA1 ASN 288 HD21 -0.01 -0.09 -0.00 -0.04 7.03 6.88 1xtgA1 ASN 288 HD22 -0.07 0.00 0.02 -0.04 7.74 7.65 1xtgA1 LYS 289 H -0.20 0.35 -0.21 -0.55 8.42 7.81 1xtgA1 LYS 289 HA -0.12 -0.01 0.46 -0.75 4.32 3.89 1xtgA1 LYS 289 HB2 0.17 0.13 0.14 -0.04 1.87 2.27 1xtgA1 LYS 289 HB3 0.15 0.09 -0.25 -0.04 1.79 1.74 1xtgA1 LYS 289 HG2 -0.50 0.06 0.05 -0.04 1.46 1.04 1xtgA1 LYS 289 HG3 -0.02 0.12 0.00 -0.04 1.46 1.52 1xtgA1 LYS 289 HD2 -0.06 0.14 0.11 -0.04 1.69 1.83 1xtgA1 LYS 289 HD3 -0.18 -0.08 0.05 -0.04 1.68 1.43 1xtgA1 LYS 289 HE2 -0.03 0.16 0.18 -0.04 2.99 3.27 1xtgA1 LYS 289 HE3 -0.09 -0.08 0.08 -0.04 2.99 2.85 1xtgA1 PHE 290 H 0.15 0.53 -0.21 -0.55 8.34 8.25 1xtgA1 PHE 290 HA -0.27 0.09 0.46 -0.75 4.62 4.15 1xtgA1 PHE 290 HB2 -0.22 0.12 0.18 -0.04 3.15 3.19 1xtgA1 PHE 290 HB3 -0.06 -0.09 0.00 -0.04 3.06 2.87 1xtgA1 PHE 290 HD2 0.28 -0.06 -0.01 -0.04 7.28 7.44 1xtgA1 PHE 290 HE2 0.40 0.07 -0.01 -0.04 7.38 7.80 1xtgA1 PHE 290 HZ 0.48 0.03 -0.02 -0.04 7.32 7.78 1xtgA1 LYS 291 H -0.24 0.39 -0.28 -0.55 8.42 7.74 1xtgA1 LYS 291 HA -0.14 -0.04 0.50 -0.75 4.32 3.88 1xtgA1 LYS 291 HB2 -0.28 0.19 0.20 -0.04 1.87 1.95 1xtgA1 LYS 291 HB3 -0.19 -0.07 0.06 -0.04 1.79 1.55 1xtgA1 LYS 291 HG2 -0.37 -0.13 0.08 -0.04 1.46 1.00 1xtgA1 LYS 291 HG3 -0.80 0.32 0.11 -0.04 1.46 1.05 1xtgA1 LYS 291 HD2 -1.08 -0.04 -0.03 -0.04 1.69 0.50 1xtgA1 LYS 291 HD3 -0.50 0.01 0.01 -0.04 1.68 1.16 1xtgA1 LYS 291 HE2 -0.16 0.02 0.03 -0.04 2.99 2.84 1xtgA1 LYS 291 HE3 -0.13 -0.04 0.04 -0.04 2.99 2.82 1xtgA1 ASP 292 H -0.14 0.51 -0.16 -0.55 8.40 8.06 1xtgA1 ASP 292 HA -0.08 -0.02 0.43 -0.75 4.63 4.21 1xtgA1 ASP 292 HB2 -0.09 0.23 0.18 -0.04 2.71 3.00 1xtgA1 ASP 292 HB3 -0.05 -0.07 0.06 -0.04 2.70 2.60 1xtgA1 ILE 293 H -0.21 0.45 -0.26 -0.55 8.25 7.68 1xtgA1 ILE 293 HA -0.36 0.02 0.44 -0.75 4.18 3.53 1xtgA1 ILE 293 HB -0.61 0.14 0.17 -0.04 1.89 1.55 1xtgA1 ILE 293 HG12 -0.78 -0.10 -0.01 -0.04 1.49 0.56 1xtgA1 ILE 293 HG13 -0.28 0.14 0.08 -0.04 1.21 1.11 1xtgA1 ILE 293 HG23 -1.01 -0.01 -0.17 -0.04 0.93 -0.31 1xtgA1 ILE 293 HD13 -0.78 -0.02 -0.16 -0.04 0.88 -0.12 1xtgA1 ALA 294 H -0.18 0.57 -0.11 -0.55 8.40 8.13 1xtgA1 ALA 294 HA 0.03 0.01 0.33 -0.75 4.34 3.96 1xtgA1 ALA 294 HB3 0.01 0.03 -0.05 -0.04 1.41 1.37 1xtgA1 SER 295 H -0.05 0.46 -0.42 -0.55 8.46 7.90 1xtgA1 SER 295 HA 0.01 -0.01 0.45 -0.75 4.49 4.19 1xtgA1 SER 295 HB2 -0.03 -0.02 0.11 -0.04 3.95 3.97 1xtgA1 SER 295 HB3 -0.03 0.20 0.22 -0.04 3.93 4.28 1xtgA1 THR 296 H -0.02 0.55 -0.07 -0.55 8.28 8.19 1xtgA1 THR 296 HA 0.06 -0.00 0.43 -0.75 4.39 4.12 1xtgA1 THR 296 HB 0.00 0.14 0.20 -0.04 4.32 4.62 1xtgA1 THR 296 HG23 0.20 -0.01 -0.06 -0.04 1.22 1.31 1xtgA1 LEU 297 H 0.08 0.56 -0.19 -0.55 8.37 8.28 1xtgA1 LEU 297 HA 0.20 0.01 0.44 -0.75 4.35 4.24 1xtgA1 LEU 297 HB2 0.32 0.10 0.14 -0.04 1.64 2.15 1xtgA1 LEU 297 HB3 0.51 -0.05 0.03 -0.04 1.64 2.09 1xtgA1 LEU 297 HG 0.13 0.12 -0.01 -0.04 1.64 1.84 1xtgA1 LEU 297 HD13 0.09 -0.01 -0.10 -0.04 0.93 0.86 1xtgA1 LEU 297 HD23 0.40 -0.03 0.02 -0.04 0.89 1.24 1xtgA1 ASN 298 H 0.09 0.41 -0.23 -0.55 8.53 8.26 1xtgA1 ASN 298 HA -0.06 0.04 0.54 -0.75 4.76 4.53 1xtgA1 ASN 298 HB2 0.02 0.13 0.19 -0.04 2.88 3.18 1xtgA1 ASN 298 HB3 -0.02 -0.10 0.10 -0.04 2.79 2.73 1xtgA1 ASN 298 HD21 0.07 0.34 0.11 -0.04 7.03 7.51 1xtgA1 ASN 298 HD22 0.03 -0.08 0.02 -0.04 7.74 7.67 1xtgA1 LYS 299 H 0.05 0.35 -0.32 -0.55 8.42 7.95 1xtgA1 LYS 299 HA 0.01 0.08 0.71 -0.75 4.32 4.37 1xtgA1 LYS 299 HB2 0.04 0.14 0.08 -0.04 1.87 2.09 1xtgA1 LYS 299 HB3 0.03 -0.14 0.09 -0.04 1.79 1.72 1xtgA1 LYS 299 HG2 0.01 -0.08 -0.04 -0.04 1.46 1.32 1xtgA1 LYS 299 HG3 0.02 0.20 0.01 -0.04 1.46 1.65 1xtgA1 LYS 299 HD2 0.02 0.03 -0.05 -0.04 1.69 1.65 1xtgA1 LYS 299 HD3 0.02 -0.09 -0.02 -0.04 1.68 1.54 1xtgA1 LYS 299 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.88 1xtgA1 LYS 299 HE3 0.01 0.05 -0.04 -0.04 2.99 2.97 1xtgA1 ALA 300 H 0.06 0.25 -0.33 -0.55 8.40 7.83 1xtgA1 ALA 300 HA 0.06 0.01 0.52 -0.75 4.34 4.18 1xtgA1 ALA 300 HB3 0.09 0.02 0.08 -0.04 1.41 1.56 1xtgA1 LYS 301 H 0.04 0.54 0.50 -0.55 8.42 8.95 1xtgA1 LYS 301 HA 0.02 0.19 0.93 -0.75 4.32 4.71 1xtgA1 LYS 301 HB2 0.02 -0.07 0.06 -0.04 1.87 1.84 1xtgA1 LYS 301 HB3 0.02 -0.07 0.12 -0.04 1.79 1.81 1xtgA1 LYS 301 HG2 0.02 0.17 0.14 -0.04 1.46 1.76 1xtgA1 LYS 301 HG3 0.02 -0.12 0.04 -0.04 1.46 1.35 1xtgA1 LYS 301 HD2 0.01 -0.11 -0.04 -0.04 1.69 1.51 1xtgA1 LYS 301 HD3 0.01 0.16 -0.54 -0.04 1.68 1.27 1xtgA1 LYS 301 HE2 0.02 0.32 0.06 -0.04 2.99 3.34 1xtgA1 LYS 301 HE3 0.01 -0.15 0.01 -0.04 2.99 2.82 1xtgA1 SER 302 H 0.04 0.42 0.39 -0.55 8.46 8.78 1xtgA1 SER 302 HA 0.04 0.16 0.85 -0.75 4.49 4.79 1xtgA1 SER 302 HB2 0.04 -0.02 0.14 -0.04 3.95 4.06 1xtgA1 SER 302 HB3 0.03 0.03 -0.13 -0.04 3.93 3.82 1xtgA1 ILE 303 H 0.06 0.28 0.25 -0.55 8.25 8.29 1xtgA1 ILE 303 HA 0.14 0.25 0.90 -0.75 4.18 4.71 1xtgA1 ILE 303 HB 0.07 0.01 -0.13 -0.04 1.89 1.81 1xtgA1 ILE 303 HG12 0.28 -0.02 -0.19 -0.04 1.49 1.52 1xtgA1 ILE 303 HG13 0.33 0.18 0.08 -0.04 1.21 1.76 1xtgA1 ILE 303 HG23 0.05 -0.02 -0.07 -0.04 0.93 0.85 1xtgA1 ILE 303 HD13 -0.24 0.00 -0.16 -0.04 0.88 0.44 1xtgA1 VAL 304 H 0.21 0.58 0.30 -0.55 8.24 8.78 1xtgA1 VAL 304 HA 0.09 0.18 1.00 -0.75 4.13 4.65 1xtgA1 VAL 304 HB 0.04 -0.02 0.07 -0.04 2.12 2.17 1xtgA1 VAL 304 HG13 0.05 -0.00 -0.18 -0.04 0.97 0.79 1xtgA1 VAL 304 HG23 0.03 0.02 -0.06 -0.04 0.95 0.90 1xtgA1 GLY 305 H 0.08 0.15 0.15 -0.55 8.43 8.26 1xtgA1 GLY 305 HA2 0.06 0.01 0.33 -0.51 4.01 3.90 1xtgA1 GLY 305 HA3 0.07 0.14 0.64 -0.51 4.01 4.35 1xtgA1 THR 306 H 0.16 0.23 -0.08 -0.55 8.28 8.05 1xtgA1 THR 306 HA 0.14 0.17 0.74 -0.75 4.39 4.69 1xtgA1 THR 306 HB 0.51 0.11 -0.22 -0.04 4.32 4.69 1xtgA1 THR 306 HG23 -0.04 0.05 -0.21 -0.04 1.22 0.97 1xtgA1 THR 307 H 0.02 0.17 0.14 -0.55 8.28 8.06 1xtgA1 THR 307 HA -0.01 0.10 0.47 -0.75 4.39 4.21 1xtgA1 THR 307 HB -0.04 0.01 0.08 -0.04 4.32 4.34 1xtgA1 THR 307 HG23 -0.01 0.01 0.04 -0.04 1.22 1.22 1xtgA1 ALA 308 H -0.06 -0.03 -0.25 -0.55 8.40 7.51 1xtgA1 ALA 308 HA -0.17 0.07 0.47 -0.75 4.34 3.96 1xtgA1 ALA 308 HB3 -0.25 0.00 -0.00 -0.04 1.41 1.12 1xtgA1 SER 309 H -0.10 0.06 0.14 -0.55 8.46 8.02 1xtgA1 SER 309 HA -0.01 0.21 0.47 -0.75 4.49 4.40 1xtgA1 SER 309 HB2 0.01 -0.00 0.15 -0.04 3.95 4.07 1xtgA1 SER 309 HB3 -0.02 0.11 0.14 -0.04 3.93 4.12 1xtgA1 LEU 310 H 0.01 0.20 0.16 -0.55 8.37 8.20 1xtgA1 LEU 310 HA 0.01 0.12 0.35 -0.75 4.35 4.07 1xtgA1 LEU 310 HB2 0.03 0.02 0.06 -0.04 1.64 1.70 1xtgA1 LEU 310 HB3 0.02 -0.05 0.12 -0.04 1.64 1.70 1xtgA1 LEU 310 HG 0.04 0.02 -0.30 -0.04 1.64 1.36 1xtgA1 LEU 310 HD13 0.05 -0.01 -0.16 -0.04 0.93 0.78 1xtgA1 LEU 310 HD23 0.03 0.04 -0.29 -0.04 0.89 0.63 1xtgA1 GLN 311 H 0.04 0.07 -0.08 -0.55 8.47 7.95 1xtgA1 GLN 311 HA 0.06 0.18 0.34 -0.75 4.36 4.17 1xtgA1 GLN 311 HB2 0.03 0.02 0.10 -0.04 2.15 2.26 1xtgA1 GLN 311 HB3 0.05 -0.06 0.01 -0.04 2.02 1.98 1xtgA1 GLN 311 HG2 0.05 -0.00 -0.12 -0.04 2.40 2.29 1xtgA1 GLN 311 HG3 0.04 0.08 0.03 -0.04 2.39 2.49 1xtgA1 GLN 311 HE21 0.02 0.00 -0.03 -0.04 6.97 6.92 1xtgA1 GLN 311 HE22 0.04 0.02 -0.05 -0.04 7.69 7.66 1xtgA1 TYR 312 H 0.13 0.02 -0.36 -0.55 8.29 7.53 1xtgA1 TYR 312 HA -0.04 0.09 0.42 -0.75 4.56 4.28 1xtgA1 TYR 312 HB2 -0.05 -0.02 0.07 -0.04 3.06 3.01 1xtgA1 TYR 312 HB3 -0.08 0.05 0.08 -0.04 2.98 2.98 1xtgA1 TYR 312 HD2 -0.12 0.02 -0.17 -0.04 7.15 6.84 1xtgA1 TYR 312 HE2 -0.12 0.03 -0.06 -0.04 6.85 6.65 1xtgA1 MET 313 H 0.05 0.48 -0.16 -0.55 8.47 8.30 1xtgA1 MET 313 HA -0.31 0.04 0.44 -0.75 4.52 3.93 1xtgA1 MET 313 HB2 -0.13 0.09 0.05 -0.04 2.15 2.12 1xtgA1 MET 313 HB3 -0.38 0.00 -0.02 -0.04 2.03 1.59 1xtgA1 MET 313 HG2 -0.08 0.06 -0.13 -0.04 2.63 2.44 1xtgA1 MET 313 HG3 -0.51 -0.00 -0.13 -0.04 2.56 1.87 1xtgA1 MET 313 HE3 -1.47 0.01 -0.05 -0.04 2.10 0.54 1xtgA1 LYS 314 H 0.03 0.49 -0.22 -0.55 8.42 8.16 1xtgA1 LYS 314 HA 0.25 0.06 0.47 -0.75 4.32 4.34 1xtgA1 LYS 314 HB2 0.18 0.06 0.12 -0.04 1.87 2.20 1xtgA1 LYS 314 HB3 0.52 -0.02 -0.01 -0.04 1.79 2.25 1xtgA1 LYS 314 HG2 0.22 -0.02 0.05 -0.04 1.46 1.67 1xtgA1 LYS 314 HG3 0.11 0.06 0.01 -0.04 1.46 1.60 1xtgA1 LYS 314 HD2 0.06 -0.12 -0.06 -0.04 1.69 1.54 1xtgA1 LYS 314 HD3 0.12 0.03 0.01 -0.04 1.68 1.80 1xtgA1 LYS 314 HE2 0.11 0.02 0.11 -0.04 2.99 3.18 1xtgA1 LYS 314 HE3 0.06 -0.16 -0.09 -0.04 2.99 2.75 1xtgA1 ASN 315 H -0.04 0.37 -0.29 -0.55 8.53 8.02 1xtgA1 ASN 315 HA -0.04 0.02 0.42 -0.75 4.76 4.41 1xtgA1 ASN 315 HB2 -0.01 0.06 0.11 -0.04 2.88 3.00 1xtgA1 ASN 315 HB3 -0.24 0.13 0.14 -0.04 2.79 2.78 1xtgA1 ASN 315 HD21 -0.02 -0.01 -0.02 -0.04 7.03 6.95 1xtgA1 ASN 315 HD22 0.04 0.02 0.01 -0.04 7.74 7.77 1xtgA1 VAL 316 H -0.42 0.37 -0.23 -0.55 8.24 7.41 1xtgA1 VAL 316 HA -0.41 0.02 0.43 -0.75 4.13 3.43 1xtgA1 VAL 316 HB -0.85 0.15 0.16 -0.04 2.12 1.53 1xtgA1 VAL 316 HG13 -0.69 0.01 -0.13 -0.04 0.97 0.12 1xtgA1 VAL 316 HG23 -0.65 0.03 0.03 -0.04 0.95 0.32 1xtgA1 PHE 317 H -0.31 0.33 -0.23 -0.55 8.34 7.57 1xtgA1 PHE 317 HA -0.10 0.11 0.52 -0.75 4.62 4.40 1xtgA1 PHE 317 HB2 0.09 0.09 0.10 -0.04 3.15 3.39 1xtgA1 PHE 317 HB3 0.27 -0.01 0.04 -0.04 3.06 3.33 1xtgA1 PHE 317 HD2 0.04 0.07 0.03 -0.04 7.28 7.38 1xtgA1 PHE 317 HE2 -0.11 0.17 -0.19 -0.04 7.38 7.22 1xtgA1 PHE 317 HZ 0.18 0.11 -0.09 -0.04 7.32 7.47 1xtgA1 LYS 318 H -0.17 0.35 -0.25 -0.55 8.42 7.80 1xtgA1 LYS 318 HA -0.36 -0.02 0.37 -0.75 4.32 3.56 1xtgA1 LYS 318 HB2 -1.02 0.02 0.02 -0.04 1.87 0.86 1xtgA1 LYS 318 HB3 -0.23 0.10 0.14 -0.04 1.79 1.76 1xtgA1 LYS 318 HG2 -0.13 0.03 -0.31 -0.04 1.46 1.01 1xtgA1 LYS 318 HG3 -0.33 -0.06 -0.19 -0.04 1.46 0.84 1xtgA1 LYS 318 HD2 0.17 -0.04 -0.12 -0.04 1.69 1.66 1xtgA1 LYS 318 HD3 -0.02 0.01 -0.08 -0.04 1.68 1.56 1xtgA1 LYS 318 HE2 0.02 0.04 -0.09 -0.04 2.99 2.91 1xtgA1 LYS 318 HE3 0.08 -0.02 -0.13 -0.04 2.99 2.88 1xtgA1 GLU 319 H -0.15 0.53 -0.26 -0.55 8.60 8.17 1xtgA1 GLU 319 HA -0.04 0.00 0.50 -0.75 4.29 4.00 1xtgA1 GLU 319 HB2 -0.14 0.18 0.17 -0.04 2.09 2.26 1xtgA1 GLU 319 HB3 -0.07 -0.06 0.05 -0.04 1.99 1.87 1xtgA1 GLU 319 HG2 -0.06 -0.08 0.00 -0.04 2.34 2.17 1xtgA1 GLU 319 HG3 -0.12 0.25 0.09 -0.04 2.34 2.52 1xtgA1 LYS 320 H -0.14 0.39 -0.04 -0.55 8.42 8.08 1xtgA1 LYS 320 HA -0.09 0.05 0.41 -0.75 4.32 3.94 1xtgA1 LYS 320 HB2 -0.24 0.05 0.16 -0.04 1.87 1.80 1xtgA1 LYS 320 HB3 -0.37 -0.07 0.19 -0.04 1.79 1.50 1xtgA1 LYS 320 HG2 -1.01 -0.05 -0.33 -0.04 1.46 0.03 1xtgA1 LYS 320 HG3 -0.48 0.02 -0.03 -0.04 1.46 0.93 1xtgA1 LYS 320 HD2 -0.21 0.02 0.02 -0.04 1.69 1.48 1xtgA1 LYS 320 HD3 -0.46 -0.11 -0.01 -0.04 1.68 1.06 1xtgA1 LYS 320 HE2 -0.79 -0.10 -0.09 -0.04 2.99 1.97 1xtgA1 LYS 320 HE3 -0.81 -0.14 -0.21 -0.04 2.99 1.79 1xtgA1 TYR 321 H -0.03 0.51 -0.15 -0.55 8.29 8.07 1xtgA1 TYR 321 HA 0.17 0.16 0.64 -0.75 4.56 4.78 1xtgA1 TYR 321 HB2 -0.10 0.01 0.04 -0.04 3.06 2.97 1xtgA1 TYR 321 HB3 -0.15 -0.11 0.12 -0.04 2.98 2.80 1xtgA1 TYR 321 HD2 -0.59 0.06 0.02 -0.04 7.15 6.60 1xtgA1 TYR 321 HE2 -0.22 0.06 0.03 -0.04 6.85 6.67 1xtgA1 LEU 322 H 0.08 0.30 -0.70 -0.55 8.37 7.51 1xtgA1 LEU 322 HA 0.07 0.05 0.32 -0.75 4.35 4.04 1xtgA1 LEU 322 HB2 0.18 0.09 -0.19 -0.04 1.64 1.69 1xtgA1 LEU 322 HB3 0.11 -0.17 0.18 -0.04 1.64 1.72 1xtgA1 LEU 322 HG 0.11 0.16 -0.14 -0.04 1.64 1.73 1xtgA1 LEU 322 HD13 0.06 -0.04 -0.02 -0.04 0.93 0.88 1xtgA1 LEU 322 HD23 0.05 0.01 0.06 -0.04 0.89 0.96 1xtgA1 LEU 323 H 0.03 0.55 -0.04 -0.55 8.37 8.37 1xtgA1 LEU 323 HA 0.11 0.02 0.63 -0.75 4.35 4.35 1xtgA1 LEU 323 HB2 -0.20 -0.05 0.04 -0.04 1.64 1.40 1xtgA1 LEU 323 HB3 0.01 -0.04 0.06 -0.04 1.64 1.62 1xtgA1 LEU 323 HG 0.07 0.06 -0.09 -0.04 1.64 1.63 1xtgA1 LEU 323 HD13 -0.19 -0.03 -0.11 -0.04 0.93 0.56 1xtgA1 LEU 323 HD23 0.08 -0.00 -0.17 -0.04 0.89 0.75 1xtgA1 SER 324 H 0.11 0.64 0.40 -0.55 8.46 9.07 1xtgA1 SER 324 HA 0.09 0.14 0.75 -0.75 4.49 4.72 1xtgA1 SER 324 HB2 0.10 -0.03 0.06 -0.04 3.95 4.04 1xtgA1 SER 324 HB3 0.08 -0.03 -0.03 -0.04 3.93 3.92 1xtgA1 GLU 325 H 0.12 0.19 0.11 -0.55 8.60 8.47 1xtgA1 GLU 325 HA 0.22 0.44 0.94 -0.75 4.29 5.14 1xtgA1 GLU 325 HB2 0.48 0.05 -0.19 -0.04 2.09 2.39 1xtgA1 GLU 325 HB3 0.18 -0.04 0.06 -0.04 1.99 2.14 1xtgA1 GLU 325 HG2 0.08 0.01 -0.25 -0.04 2.34 2.14 1xtgA1 GLU 325 HG3 0.04 -0.05 -0.21 -0.04 2.34 2.08 1xtgA1 ASP 326 H 0.05 0.43 0.15 -0.55 8.40 8.49 1xtgA1 ASP 326 HA 0.04 0.15 0.54 -0.75 4.63 4.61 1xtgA1 ASP 326 HB2 0.02 -0.08 0.17 -0.04 2.71 2.77 1xtgA1 ASP 326 HB3 0.03 0.08 0.07 -0.04 2.70 2.84 1xtgA1 THR 327 H 0.02 0.15 0.16 -0.55 8.28 8.06 1xtgA1 THR 327 HA 0.01 0.15 0.37 -0.75 4.39 4.16 1xtgA1 THR 327 HB 0.01 0.05 0.11 -0.04 4.32 4.44 1xtgA1 THR 327 HG23 0.01 0.01 0.08 -0.04 1.22 1.28 1xtgA1 SER 328 H -0.01 -0.05 -0.52 -0.55 8.46 7.34 1xtgA1 SER 328 HA -0.02 0.22 0.76 -0.75 4.49 4.70 1xtgA1 SER 328 HB2 -0.02 0.07 0.11 -0.04 3.95 4.07 1xtgA1 SER 328 HB3 -0.01 -0.02 0.00 -0.04 3.93 3.86 1xtgA1 GLY 329 H -0.03 0.58 -0.26 -0.55 8.43 8.17 1xtgA1 GLY 329 HA2 -0.08 0.05 0.21 -0.51 4.01 3.69 1xtgA1 GLY 329 HA3 -0.11 0.10 0.43 -0.51 4.01 3.92 1xtgA1 LYS 330 H -0.08 -0.12 -0.18 -0.55 8.42 7.48 1xtgA1 LYS 330 HA -0.25 0.23 0.70 -0.75 4.32 4.24 1xtgA1 LYS 330 HB2 -0.06 0.04 -0.04 -0.04 1.87 1.77 1xtgA1 LYS 330 HB3 -0.03 -0.17 0.02 -0.04 1.79 1.57 1xtgA1 LYS 330 HG2 -0.00 0.17 -0.14 -0.04 1.46 1.45 1xtgA1 LYS 330 HG3 -0.05 0.06 0.06 -0.04 1.46 1.50 1xtgA1 LYS 330 HD2 -0.02 -0.01 -0.03 -0.04 1.69 1.59 1xtgA1 LYS 330 HD3 -0.00 -0.10 -0.07 -0.04 1.68 1.47 1xtgA1 LYS 330 HE2 0.01 0.07 -0.02 -0.04 2.99 3.00 1xtgA1 LYS 330 HE3 -0.01 0.04 -0.00 -0.04 2.99 2.99 1xtgA1 PHE 331 H -0.10 0.20 0.18 -0.55 8.34 8.06 1xtgA1 PHE 331 HA 0.03 0.39 0.98 -0.75 4.62 5.26 1xtgA1 PHE 331 HB2 0.02 0.05 0.09 -0.04 3.15 3.27 1xtgA1 PHE 331 HB3 0.03 -0.02 0.00 -0.04 3.06 3.04 1xtgA1 PHE 331 HD2 0.04 0.04 -0.16 -0.04 7.28 7.16 1xtgA1 PHE 331 HE2 0.05 -0.03 -0.12 -0.04 7.38 7.23 1xtgA1 PHE 331 HZ 0.02 -0.07 -0.23 -0.04 7.32 7.01 1xtgA1 SER 332 H 0.19 0.56 0.36 -0.55 8.46 9.02 1xtgA1 SER 332 HA 0.07 0.14 0.67 -0.75 4.49 4.62 1xtgA1 SER 332 HB2 0.06 -0.00 0.03 -0.04 3.95 4.00 1xtgA1 SER 332 HB3 0.07 0.06 -0.18 -0.04 3.93 3.83 1xtgA1 VAL 333 H 0.03 0.17 0.14 -0.55 8.24 8.04 1xtgA1 VAL 333 HA 0.15 0.20 0.78 -0.75 4.13 4.50 1xtgA1 VAL 333 HB -0.06 -0.05 0.11 -0.04 2.12 2.08 1xtgA1 VAL 333 HG13 0.21 0.02 -0.19 -0.04 0.97 0.97 1xtgA1 VAL 333 HG23 -0.01 0.02 -0.19 -0.04 0.95 0.73 1xtgA1 ASP 334 H 0.18 0.34 0.20 -0.55 8.40 8.57 1xtgA1 ASP 334 HA 0.12 0.09 0.68 -0.75 4.63 4.77 1xtgA1 ASP 334 HB2 0.10 0.10 0.10 -0.04 2.71 2.97 1xtgA1 ASP 334 HB3 0.13 0.10 0.25 -0.04 2.70 3.14 1xtgA1 LYS 335 H 0.11 0.22 0.17 -0.55 8.42 8.38 1xtgA1 LYS 335 HA 0.08 0.11 0.33 -0.75 4.32 4.09 1xtgA1 LYS 335 HB2 0.01 -0.05 0.14 -0.04 1.87 1.93 1xtgA1 LYS 335 HB3 -0.08 0.03 0.00 -0.04 1.79 1.70 1xtgA1 LYS 335 HG2 -0.37 0.04 0.04 -0.04 1.46 1.13 1xtgA1 LYS 335 HG3 0.08 0.05 0.11 -0.04 1.46 1.65 1xtgA1 LYS 335 HD2 -0.02 -0.02 0.04 -0.04 1.69 1.65 1xtgA1 LYS 335 HD3 -0.12 0.00 0.02 -0.04 1.68 1.53 1xtgA1 LYS 335 HE2 -0.07 0.02 0.01 -0.04 2.99 2.92 1xtgA1 LYS 335 HE3 0.08 0.02 0.04 -0.04 2.99 3.09 1xtgA1 LEU 336 H 0.06 0.08 -0.14 -0.55 8.37 7.82 1xtgA1 LEU 336 HA 0.03 0.10 0.46 -0.75 4.35 4.19 1xtgA1 LEU 336 HB2 0.05 -0.02 0.07 -0.04 1.64 1.69 1xtgA1 LEU 336 HB3 0.03 0.06 0.00 -0.04 1.64 1.69 1xtgA1 LEU 336 HG 0.02 -0.08 0.04 -0.04 1.64 1.59 1xtgA1 LEU 336 HD13 0.02 0.02 0.01 -0.04 0.93 0.94 1xtgA1 LEU 336 HD23 0.01 0.02 -0.00 -0.04 0.89 0.87 1xtgA1 LYS 337 H 0.10 0.05 -0.16 -0.55 8.42 7.86 1xtgA1 LYS 337 HA 0.06 0.04 0.43 -0.75 4.32 4.09 1xtgA1 LYS 337 HB2 0.15 0.03 0.21 -0.04 1.87 2.22 1xtgA1 LYS 337 HB3 0.12 0.16 0.06 -0.04 1.79 2.09 1xtgA1 LYS 337 HG2 0.07 -0.17 0.06 -0.04 1.46 1.38 1xtgA1 LYS 337 HG3 0.09 0.10 0.06 -0.04 1.46 1.67 1xtgA1 LYS 337 HD2 0.06 0.10 0.04 -0.04 1.69 1.85 1xtgA1 LYS 337 HD3 0.05 -0.06 0.01 -0.04 1.68 1.63 1xtgA1 LYS 337 HE2 0.04 -0.08 -0.01 -0.04 2.99 2.90 1xtgA1 LYS 337 HE3 0.05 0.05 -0.00 -0.04 2.99 3.05 1xtgA1 PHE 338 H 0.28 0.60 -0.08 -0.55 8.34 8.59 1xtgA1 PHE 338 HA 0.13 0.14 0.42 -0.75 4.62 4.56 1xtgA1 PHE 338 HB2 0.20 0.02 0.03 -0.04 3.15 3.36 1xtgA1 PHE 338 HB3 0.08 0.01 0.09 -0.04 3.06 3.20 1xtgA1 PHE 338 HD2 -0.07 0.03 -0.10 -0.04 7.28 7.10 1xtgA1 PHE 338 HE2 -1.19 0.07 -0.07 -0.04 7.38 6.15 1xtgA1 PHE 338 HZ -0.34 -0.02 -0.18 -0.04 7.32 6.73 1xtgA1 ASP 339 H 0.15 0.49 -0.13 -0.55 8.40 8.36 1xtgA1 ASP 339 HA -0.02 0.02 0.41 -0.75 4.63 4.28 1xtgA1 ASP 339 HB2 0.03 0.10 0.18 -0.04 2.71 2.98 1xtgA1 ASP 339 HB3 0.02 -0.05 0.00 -0.04 2.70 2.62 1xtgA1 LYS 340 H -0.00 0.47 -0.19 -0.55 8.42 8.14 1xtgA1 LYS 340 HA -0.05 -0.00 0.48 -0.75 4.32 3.99 1xtgA1 LYS 340 HB2 -0.01 0.13 0.15 -0.04 1.87 2.10 1xtgA1 LYS 340 HB3 -0.04 -0.03 0.03 -0.04 1.79 1.70 1xtgA1 LYS 340 HG2 -0.02 -0.06 0.02 -0.04 1.46 1.36 1xtgA1 LYS 340 HG3 0.00 0.17 0.08 -0.04 1.46 1.67 1xtgA1 LYS 340 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 1xtgA1 LYS 340 HD3 -0.00 -0.06 -0.02 -0.04 1.68 1.56 1xtgA1 LYS 340 HE2 0.02 -0.03 -0.20 -0.04 2.99 2.75 1xtgA1 LYS 340 HE3 0.01 0.07 -0.01 -0.04 2.99 3.02 1xtgA1 LEU 341 H -0.08 0.56 -0.12 -0.55 8.37 8.18 1xtgA1 LEU 341 HA -0.13 0.02 0.50 -0.75 4.35 3.99 1xtgA1 LEU 341 HB2 0.00 0.01 0.09 -0.04 1.64 1.70 1xtgA1 LEU 341 HB3 -0.10 0.07 0.19 -0.04 1.64 1.76 1xtgA1 LEU 341 HG -0.09 -0.03 -0.24 -0.04 1.64 1.24 1xtgA1 LEU 341 HD13 -0.14 -0.02 0.03 -0.04 0.93 0.76 1xtgA1 LEU 341 HD23 0.28 0.03 -0.06 -0.04 0.89 1.10 1xtgA1 TYR 342 H -0.32 0.82 0.04 -0.55 8.29 8.27 1xtgA1 TYR 342 HA -0.35 0.07 0.37 -0.75 4.56 3.89 1xtgA1 TYR 342 HB2 -1.17 0.08 0.09 -0.04 3.06 2.02 1xtgA1 TYR 342 HB3 -0.39 0.00 0.11 -0.04 2.98 2.67 1xtgA1 TYR 342 HD2 -0.17 0.03 -0.09 -0.04 7.15 6.88 1xtgA1 TYR 342 HE2 0.03 0.02 -0.05 -0.04 6.85 6.81 1xtgA1 LYS 343 H -0.09 0.58 -0.25 -0.55 8.42 8.10 1xtgA1 LYS 343 HA -0.13 -0.01 0.40 -0.75 4.32 3.82 1xtgA1 LYS 343 HB2 -0.03 0.07 0.13 -0.04 1.87 2.01 1xtgA1 LYS 343 HB3 -0.09 0.10 0.16 -0.04 1.79 1.92 1xtgA1 LYS 343 HG2 -0.10 -0.04 -0.19 -0.04 1.46 1.08 1xtgA1 LYS 343 HG3 -0.06 -0.05 0.02 -0.04 1.46 1.33 1xtgA1 LYS 343 HD2 -0.03 -0.01 -0.03 -0.04 1.69 1.58 1xtgA1 LYS 343 HD3 -0.05 0.02 -0.03 -0.04 1.68 1.58 1xtgA1 LYS 343 HE2 -0.05 -0.00 -0.07 -0.04 2.99 2.83 1xtgA1 LYS 343 HE3 -0.03 -0.02 -0.04 -0.04 2.99 2.86 1xtgA1 MET 344 H -0.22 0.53 -0.24 -0.55 8.47 7.99 1xtgA1 MET 344 HA -0.35 -0.09 0.48 -0.75 4.52 3.81 1xtgA1 MET 344 HB2 -0.25 0.06 0.16 -0.04 2.15 2.08 1xtgA1 MET 344 HB3 -0.34 0.17 0.19 -0.04 2.03 2.01 1xtgA1 MET 344 HG2 -1.13 0.03 -0.17 -0.04 2.63 1.32 1xtgA1 MET 344 HG3 -0.53 -0.11 0.05 -0.04 2.56 1.92 1xtgA1 MET 344 HE3 -0.08 0.03 -0.04 -0.04 2.10 1.97 1xtgA1 LEU 345 H -0.35 0.58 -0.11 -0.55 8.37 7.95 1xtgA1 LEU 345 HA -0.24 0.03 0.44 -0.75 4.35 3.83 1xtgA1 LEU 345 HB2 -0.30 0.06 0.09 -0.04 1.64 1.45 1xtgA1 LEU 345 HB3 -0.05 -0.03 -0.04 -0.04 1.64 1.48 1xtgA1 LEU 345 HG -0.31 0.04 0.04 -0.04 1.64 1.36 1xtgA1 LEU 345 HD13 -0.46 0.00 -0.08 -0.04 0.93 0.35 1xtgA1 LEU 345 HD23 -0.14 -0.01 -0.06 -0.04 0.89 0.63 1xtgA1 THR 346 H -0.36 0.31 -0.24 -0.55 8.28 7.44 1xtgA1 THR 346 HA -0.08 0.29 1.03 -0.75 4.39 4.87 1xtgA1 THR 346 HB -0.34 -0.08 0.04 -0.04 4.32 3.89 1xtgA1 THR 346 HG23 -0.81 0.00 -0.09 -0.04 1.22 0.27 1xtgA1 GLU 347 H -0.20 0.51 0.08 -0.55 8.60 8.44 1xtgA1 GLU 347 HA -0.07 0.20 0.96 -0.75 4.29 4.62 1xtgA1 GLU 347 HB2 -0.11 0.12 0.10 -0.04 2.09 2.16 1xtgA1 GLU 347 HB3 -0.06 -0.09 0.03 -0.04 1.99 1.82 1xtgA1 GLU 347 HG2 -0.06 0.05 -0.13 -0.04 2.34 2.15 1xtgA1 GLU 347 HG3 -0.11 -0.01 -0.11 -0.04 2.34 2.07 1xtgA1 ILE 348 H -0.22 0.31 0.18 -0.55 8.25 7.98 1xtgA1 ILE 348 HA -0.09 0.06 0.75 -0.75 4.18 4.15 1xtgA1 ILE 348 HB -0.40 0.17 0.24 -0.04 1.89 1.86 1xtgA1 ILE 348 HG12 -0.11 -0.03 -0.04 -0.04 1.49 1.27 1xtgA1 ILE 348 HG13 -0.17 0.05 -0.10 -0.04 1.21 0.96 1xtgA1 ILE 348 HG23 -0.12 -0.03 -0.05 -0.04 0.93 0.69 1xtgA1 ILE 348 HD13 -0.15 -0.02 -0.01 -0.04 0.88 0.66 1xtgA1 TYR 349 H -0.20 0.52 -0.01 -0.55 8.29 8.05 1xtgA1 TYR 349 HA -0.14 -0.01 0.53 -0.75 4.56 4.18 1xtgA1 TYR 349 HB2 -0.06 0.20 0.19 -0.04 3.06 3.34 1xtgA1 TYR 349 HB3 -0.02 -0.06 0.04 -0.04 2.98 2.91 1xtgA1 TYR 349 HD2 -0.14 0.00 -0.07 -0.04 7.15 6.90 1xtgA1 TYR 349 HE2 -0.12 -0.01 -0.08 -0.04 6.85 6.60 1xtgA1 THR 350 H 0.03 0.27 0.12 -0.55 8.28 8.16 1xtgA1 THR 350 HA 0.04 0.36 0.73 -0.75 4.39 4.77 1xtgA1 THR 350 HB 0.06 0.04 -0.28 -0.04 4.32 4.11 1xtgA1 THR 350 HG23 0.00 0.04 -0.51 -0.04 1.22 0.71 1xtgA1 GLU 351 H 0.10 0.72 0.24 -0.55 8.60 9.12 1xtgA1 GLU 351 HA 0.24 0.02 0.37 -0.75 4.29 4.16 1xtgA1 GLU 351 HB2 0.30 0.06 0.11 -0.04 2.09 2.51 1xtgA1 GLU 351 HB3 0.32 0.10 0.22 -0.04 1.99 2.59 1xtgA1 GLU 351 HG2 0.21 -0.03 -0.22 -0.04 2.34 2.26 1xtgA1 GLU 351 HG3 0.22 -0.01 0.00 -0.04 2.34 2.51 1xtgA1 ASP 352 H 0.15 0.59 0.02 -0.55 8.40 8.61 1xtgA1 ASP 352 HA 0.10 0.05 0.40 -0.75 4.63 4.42 1xtgA1 ASP 352 HB2 0.09 0.14 0.04 -0.04 2.71 2.94 1xtgA1 ASP 352 HB3 0.06 -0.05 0.10 -0.04 2.70 2.77 1xtgA1 ASN 353 H 0.06 0.22 -0.26 -0.55 8.53 8.01 1xtgA1 ASN 353 HA 0.07 0.02 0.54 -0.75 4.76 4.64 1xtgA1 ASN 353 HB2 -0.08 0.14 0.19 -0.04 2.88 3.09 1xtgA1 ASN 353 HB3 -0.08 -0.04 0.09 -0.04 2.79 2.72 1xtgA1 ASN 353 HD21 -0.02 -0.02 0.13 -0.04 7.03 7.09 1xtgA1 ASN 353 HD22 -0.05 0.47 0.23 -0.04 7.74 8.36 1xtgA1 PHE 354 H 0.16 0.46 -0.16 -0.55 8.34 8.26 1xtgA1 PHE 354 HA -0.24 0.01 0.52 -0.75 4.62 4.15 1xtgA1 PHE 354 HB2 0.01 0.15 0.16 -0.04 3.15 3.43 1xtgA1 PHE 354 HB3 0.02 -0.06 -0.02 -0.04 3.06 2.96 1xtgA1 PHE 354 HD2 -0.39 0.07 -0.08 -0.04 7.28 6.84 1xtgA1 PHE 354 HE2 -0.24 0.01 -0.09 -0.04 7.38 7.02 1xtgA1 PHE 354 HZ -0.30 0.05 -0.16 -0.04 7.32 6.87 1xtgA1 VAL 355 H 0.19 0.47 -0.21 -0.55 8.24 8.14 1xtgA1 VAL 355 HA 0.25 -0.02 0.36 -0.75 4.13 3.96 1xtgA1 VAL 355 HB 0.10 0.21 0.20 -0.04 2.12 2.59 1xtgA1 VAL 355 HG13 0.04 -0.01 -0.12 -0.04 0.97 0.85 1xtgA1 VAL 355 HG23 0.12 0.04 -0.04 -0.04 0.95 1.03 1xtgA1 LYS 356 H 0.11 0.36 -0.17 -0.55 8.42 8.15 1xtgA1 LYS 356 HA 0.06 0.03 0.46 -0.75 4.32 4.11 1xtgA1 LYS 356 HB2 0.07 0.12 0.20 -0.04 1.87 2.21 1xtgA1 LYS 356 HB3 -0.05 -0.03 0.04 -0.04 1.79 1.71 1xtgA1 LYS 356 HG2 0.02 -0.04 0.05 -0.04 1.46 1.45 1xtgA1 LYS 356 HG3 0.05 0.15 0.10 -0.04 1.46 1.72 1xtgA1 LYS 356 HD2 0.03 -0.01 0.02 -0.04 1.69 1.69 1xtgA1 LYS 356 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.64 1xtgA1 LYS 356 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 1xtgA1 LYS 356 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 1xtgA1 PHE 357 H 0.22 0.44 -0.11 -0.55 8.34 8.34 1xtgA1 PHE 357 HA -0.07 0.03 0.48 -0.75 4.62 4.30 1xtgA1 PHE 357 HB2 -0.39 0.07 0.21 -0.04 3.15 3.00 1xtgA1 PHE 357 HB3 -0.31 -0.02 0.01 -0.04 3.06 2.70 1xtgA1 PHE 357 HD2 -0.18 0.19 0.12 -0.04 7.28 7.37 1xtgA1 PHE 357 HE2 -0.12 -0.03 0.06 -0.04 7.38 7.24 1xtgA1 PHE 357 HZ -0.11 0.01 0.02 -0.04 7.32 7.20 1xtgA1 PHE 358 H 0.14 0.54 -0.15 -0.55 8.34 8.31 1xtgA1 PHE 358 HA 0.13 0.13 0.56 -0.75 4.62 4.68 1xtgA1 PHE 358 HB2 0.14 0.02 0.03 -0.04 3.15 3.31 1xtgA1 PHE 358 HB3 0.11 -0.06 -0.08 -0.04 3.06 2.99 1xtgA1 PHE 358 HD2 0.13 0.03 -0.12 -0.04 7.28 7.27 1xtgA1 PHE 358 HE2 0.01 0.13 -0.16 -0.04 7.38 7.32 1xtgA1 PHE 358 HZ 0.01 -0.03 -0.15 -0.04 7.32 7.11 1xtgA1 LYS 359 H 0.20 0.30 -0.32 -0.55 8.42 8.05 1xtgA1 LYS 359 HA 0.20 0.00 0.36 -0.75 4.32 4.13 1xtgA1 LYS 359 HB2 0.12 0.03 -0.11 -0.04 1.87 1.88 1xtgA1 LYS 359 HB3 0.18 0.26 0.13 -0.04 1.79 2.32 1xtgA1 LYS 359 HG2 0.26 -0.07 0.17 -0.04 1.46 1.79 1xtgA1 LYS 359 HG3 0.16 -0.06 0.07 -0.04 1.46 1.59 1xtgA1 LYS 359 HD2 0.05 -0.01 0.05 -0.04 1.69 1.74 1xtgA1 LYS 359 HD3 0.08 0.05 0.09 -0.04 1.68 1.86 1xtgA1 LYS 359 HE2 -0.05 -0.03 0.08 -0.04 2.99 2.95 1xtgA1 LYS 359 HE3 -0.02 -0.05 0.05 -0.04 2.99 2.93 1xtgA1 VAL 360 H 0.16 0.30 0.08 -0.55 8.24 8.24 1xtgA1 VAL 360 HA 0.20 0.20 0.96 -0.75 4.13 4.73 1xtgA1 VAL 360 HB 0.10 -0.02 0.11 -0.04 2.12 2.28 1xtgA1 VAL 360 HG13 0.16 0.01 -0.24 -0.04 0.97 0.86 1xtgA1 VAL 360 HG23 0.16 -0.02 -0.16 -0.04 0.95 0.89 1xtgA1 LEU 361 H -0.36 0.12 0.15 -0.55 8.37 7.74 1xtgA1 LEU 361 HA -0.66 0.11 0.61 -0.75 4.35 3.66 1xtgA1 LEU 361 HB2 -0.98 0.01 0.04 -0.04 1.64 0.68 1xtgA1 LEU 361 HB3 -0.16 0.02 0.03 -0.04 1.64 1.50 1xtgA1 LEU 361 HG 0.03 -0.01 -0.20 -0.04 1.64 1.42 1xtgA1 LEU 361 HD13 -0.32 0.00 0.00 -0.04 0.93 0.57 1xtgA1 LEU 361 HD23 -0.90 -0.00 -0.10 -0.04 0.89 -0.16 1xtgA1 ASN 362 H -0.13 0.33 0.16 -0.55 8.53 8.33 1xtgA1 ASN 362 HA -0.32 0.05 0.51 -0.75 4.76 4.24 1xtgA1 ASN 362 HB2 -0.01 0.05 -0.43 -0.04 2.88 2.44 1xtgA1 ASN 362 HB3 -0.06 0.06 -0.13 -0.04 2.79 2.61 1xtgA1 ASN 362 HD21 -0.01 -0.07 -0.07 -0.04 7.03 6.84 1xtgA1 ASN 362 HD22 -0.06 0.27 -0.12 -0.04 7.74 7.80 1xtgA1 ARG 363 H -0.62 0.10 0.05 -0.55 8.46 7.44 1xtgA1 ARG 363 HA -0.29 0.03 0.43 -0.75 4.34 3.75 1xtgA1 ARG 363 HB2 -0.23 0.04 0.09 -0.04 1.90 1.76 1xtgA1 ARG 363 HB3 -0.44 0.05 0.08 -0.04 1.80 1.45 1xtgA1 ARG 363 HG2 -0.24 -0.02 -0.01 -0.04 1.67 1.36 1xtgA1 ARG 363 HG3 -0.19 -0.02 -0.21 -0.04 1.67 1.21 1xtgA1 ARG 363 HD2 -0.16 -0.02 -0.17 -0.04 3.22 2.83 1xtgA1 ARG 363 HD3 -0.27 -0.06 -0.49 -0.04 3.22 2.36 1xtgA1 LYS 364 H -0.13 0.06 0.23 -0.55 8.42 8.03 1xtgA1 LYS 364 HA -0.07 0.21 0.69 -0.75 4.32 4.39 1xtgA1 LYS 364 HB2 -0.08 -0.05 0.18 -0.04 1.87 1.88 1xtgA1 LYS 364 HB3 -0.08 -0.02 -0.03 -0.04 1.79 1.62 1xtgA1 LYS 364 HG2 -0.06 0.00 0.04 -0.04 1.46 1.40 1xtgA1 LYS 364 HG3 -0.05 -0.01 0.09 -0.04 1.46 1.45 1xtgA1 LYS 364 HD2 -0.06 0.11 -0.09 -0.04 1.69 1.61 1xtgA1 LYS 364 HD3 -0.06 -0.04 0.03 -0.04 1.68 1.57 1xtgA1 LYS 364 HE2 -0.03 0.03 0.01 -0.04 2.99 2.95 1xtgA1 LYS 364 HE3 -0.03 -0.02 0.01 -0.04 2.99 2.91 1xtgA1 THR 365 H -0.17 0.18 0.12 -0.55 8.28 7.87 1xtgA1 THR 365 HA -0.13 0.18 0.64 -0.75 4.39 4.33 1xtgA1 THR 365 HB 0.05 0.14 -0.08 -0.04 4.32 4.38 1xtgA1 THR 365 HG23 -0.18 -0.03 -0.09 -0.04 1.22 0.88 1xtgA1 PHE 366 H -0.04 0.21 0.10 -0.55 8.34 8.05 1xtgA1 PHE 366 HA -0.34 0.16 0.33 -0.75 4.62 4.02 1xtgA1 PHE 366 HB2 0.00 0.06 0.05 -0.04 3.15 3.22 1xtgA1 PHE 366 HB3 -0.53 0.03 0.06 -0.04 3.06 2.58 1xtgA1 PHE 366 HD2 0.02 -0.01 -0.09 -0.04 7.28 7.16 1xtgA1 PHE 366 HE2 0.18 0.03 -0.09 -0.04 7.38 7.47 1xtgA1 PHE 366 HZ 0.08 0.05 -0.09 -0.04 7.32 7.32 1xtgA1 LEU 367 H -0.73 -0.02 -0.51 -0.55 8.37 6.56 1xtgA1 LEU 367 HA -0.89 0.13 0.39 -0.75 4.35 3.23 1xtgA1 LEU 367 HB2 -0.41 -0.05 -0.04 -0.04 1.64 1.10 1xtgA1 LEU 367 HB3 -0.37 0.03 0.04 -0.04 1.64 1.30 1xtgA1 LEU 367 HG -1.15 -0.07 -0.06 -0.04 1.64 0.31 1xtgA1 LEU 367 HD13 -0.15 0.01 -0.02 -0.04 0.93 0.73 1xtgA1 LEU 367 HD23 -0.22 0.02 -0.06 -0.04 0.89 0.59 1xtgA1 ASN 368 H -0.40 0.40 -0.49 -0.55 8.53 7.50 1xtgA1 ASN 368 HA -0.24 0.11 0.73 -0.75 4.76 4.60 1xtgA1 ASN 368 HB2 -0.15 -0.10 0.08 -0.04 2.88 2.66 1xtgA1 ASN 368 HB3 -0.17 0.02 0.24 -0.04 2.79 2.84 1xtgA1 ASN 368 HD21 0.15 0.56 0.10 -0.04 7.03 7.80 1xtgA1 ASN 368 HD22 -0.03 -0.25 0.10 -0.04 7.74 7.52 1xtgA1 PHE 369 H -0.30 0.18 -0.06 -0.55 8.34 7.62 1xtgA1 PHE 369 HA 0.06 0.05 0.43 -0.75 4.62 4.41 1xtgA1 PHE 369 HB2 0.13 0.01 0.04 -0.04 3.15 3.28 1xtgA1 PHE 369 HB3 0.17 0.04 0.06 -0.04 3.06 3.30 1xtgA1 PHE 369 HD2 0.05 -0.02 0.03 -0.04 7.28 7.30 1xtgA1 PHE 369 HE2 0.08 -0.07 -0.01 -0.04 7.38 7.34 1xtgA1 PHE 369 HZ 0.09 -0.06 -0.07 -0.04 7.32 7.25 1xtgA1 ASP 370 H 0.21 0.05 0.17 -0.55 8.40 8.28 1xtgA1 ASP 370 HA 0.23 0.05 0.49 -0.75 4.63 4.65 1xtgA1 ASP 370 HB2 0.15 -0.04 0.05 -0.04 2.71 2.83 1xtgA1 ASP 370 HB3 0.25 0.04 0.12 -0.04 2.70 3.07 1xtgA1 LYS 371 H 0.19 0.71 0.46 -0.55 8.42 9.22 1xtgA1 LYS 371 HA 0.13 0.23 0.90 -0.75 4.32 4.83 1xtgA1 LYS 371 HB2 0.10 -0.09 -0.25 -0.04 1.87 1.59 1xtgA1 LYS 371 HB3 0.08 0.02 -0.07 -0.04 1.79 1.77 1xtgA1 LYS 371 HG2 0.13 0.07 -0.13 -0.04 1.46 1.50 1xtgA1 LYS 371 HG3 0.17 0.16 -0.32 -0.04 1.46 1.43 1xtgA1 LYS 371 HD2 0.10 -0.24 -0.09 -0.04 1.69 1.42 1xtgA1 LYS 371 HD3 0.07 0.03 -0.13 -0.04 1.68 1.61 1xtgA1 LYS 371 HE2 0.08 0.06 -0.03 -0.04 2.99 3.05 1xtgA1 LYS 371 HE3 0.12 0.09 -0.02 -0.04 2.99 3.13 1xtgA1 ALA 372 H 0.09 0.18 0.35 -0.55 8.40 8.47 1xtgA1 ALA 372 HA -0.09 0.18 0.71 -0.75 4.34 4.38 1xtgA1 ALA 372 HB3 -0.32 0.06 0.01 -0.04 1.41 1.12 1xtgA1 VAL 373 H -0.34 0.34 0.21 -0.55 8.24 7.90 1xtgA1 VAL 373 HA -0.20 0.22 0.98 -0.75 4.13 4.37 1xtgA1 VAL 373 HB -0.12 -0.04 -0.14 -0.04 2.12 1.78 1xtgA1 VAL 373 HG13 -0.09 -0.01 -0.09 -0.04 0.97 0.74 1xtgA1 VAL 373 HG23 -0.25 -0.00 -0.18 -0.04 0.95 0.47 1xtgA1 PHE 374 H 0.02 0.66 0.33 -0.55 8.34 8.80 1xtgA1 PHE 374 HA -0.02 0.28 1.13 -0.75 4.62 5.25 1xtgA1 PHE 374 HB2 0.12 -0.03 -0.10 -0.04 3.15 3.11 1xtgA1 PHE 374 HB3 0.18 0.06 -0.08 -0.04 3.06 3.18 1xtgA1 PHE 374 HD2 -0.01 0.00 -0.43 -0.04 7.28 6.81 1xtgA1 PHE 374 HE2 -0.11 -0.00 -0.18 -0.04 7.38 7.04 1xtgA1 PHE 374 HZ -0.17 0.15 -0.10 -0.04 7.32 7.16 1xtgA1 LYS 375 H 0.11 0.55 0.36 -0.55 8.42 8.88 1xtgA1 LYS 375 HA -0.42 0.16 0.87 -0.75 4.32 4.18 1xtgA1 LYS 375 HB2 -0.15 -0.05 0.11 -0.04 1.87 1.75 1xtgA1 LYS 375 HB3 -0.07 -0.06 0.18 -0.04 1.79 1.81 1xtgA1 LYS 375 HG2 -0.17 -0.08 -0.01 -0.04 1.46 1.16 1xtgA1 LYS 375 HG3 -0.28 0.15 -0.08 -0.04 1.46 1.21 1xtgA1 LYS 375 HD2 -1.38 0.23 0.19 -0.04 1.69 0.69 1xtgA1 LYS 375 HD3 -0.47 -0.09 0.04 -0.04 1.68 1.11 1xtgA1 LYS 375 HE2 -0.42 -0.11 0.03 -0.04 2.99 2.45 1xtgA1 LYS 375 HE3 -0.19 -0.07 0.02 -0.04 2.99 2.71 1xtgA1 ILE 376 H -0.30 0.61 0.22 -0.55 8.25 8.24 1xtgA1 ILE 376 HA -0.16 0.36 0.85 -0.75 4.18 4.47 1xtgA1 ILE 376 HB 0.00 -0.07 -0.00 -0.04 1.89 1.78 1xtgA1 ILE 376 HG12 -0.05 -0.07 -0.55 -0.04 1.49 0.79 1xtgA1 ILE 376 HG13 -0.12 -0.02 -0.35 -0.04 1.21 0.68 1xtgA1 ILE 376 HG23 0.10 0.05 -0.31 -0.04 0.93 0.73 1xtgA1 ILE 376 HD13 0.07 0.01 -0.21 -0.04 0.88 0.71 1xtgA1 ASN 377 H -0.11 0.31 -0.02 -0.55 8.53 8.16 1xtgA1 ASN 377 HA -0.12 0.06 0.68 -0.75 4.76 4.63 1xtgA1 ASN 377 HB2 -0.09 0.08 -0.14 -0.04 2.88 2.68 1xtgA1 ASN 377 HB3 -0.08 0.06 0.12 -0.04 2.79 2.84 1xtgA1 ASN 377 HD21 -0.03 -0.05 0.00 -0.04 7.03 6.91 1xtgA1 ASN 377 HD22 -0.04 0.05 0.00 -0.04 7.74 7.71 1xtgA1 ILE 378 H -0.18 0.21 0.03 -0.55 8.25 7.77 1xtgA1 ILE 378 HA -0.14 0.21 0.57 -0.75 4.18 4.06 1xtgA1 ILE 378 HB -0.92 0.00 0.01 -0.04 1.89 0.94 1xtgA1 ILE 378 HG12 -0.26 -0.00 0.01 -0.04 1.49 1.20 1xtgA1 ILE 378 HG13 -0.24 0.04 -0.40 -0.04 1.21 0.57 1xtgA1 ILE 378 HG23 -0.63 0.01 -0.07 -0.04 0.93 0.21 1xtgA1 ILE 378 HD13 -0.40 0.00 -0.05 -0.04 0.88 0.40 1xtgA1 VAL 379 H -0.09 -0.00 -0.19 -0.55 8.24 7.41 1xtgA1 VAL 379 HA -0.04 0.10 0.38 -0.75 4.13 3.81 1xtgA1 VAL 379 HB -0.03 -0.01 0.06 -0.04 2.12 2.10 1xtgA1 VAL 379 HG13 -0.01 -0.01 -0.14 -0.04 0.97 0.76 1xtgA1 VAL 379 HG23 -0.05 -0.01 -0.05 -0.04 0.95 0.81 1xtgA1 PRO 380 HA 0.00 0.01 0.51 -0.51 4.44 4.46 1xtgA1 PRO 380 HB2 -0.00 0.01 0.05 -0.04 2.28 2.30 1xtgA1 PRO 380 HB3 -0.00 -0.01 0.08 -0.04 2.02 2.05 1xtgA1 PRO 380 HG2 -0.02 0.09 0.03 -0.04 2.03 2.09 1xtgA1 PRO 380 HG3 -0.01 0.02 0.02 -0.04 2.03 2.01 1xtgA1 PRO 380 HD2 -0.03 0.34 -0.12 -0.04 3.68 3.82 1xtgA1 PRO 380 HD3 -0.03 -0.02 0.03 -0.04 3.65 3.59 1xtgA1 LYS 381 H 0.01 0.10 0.22 -0.55 8.42 8.20 1xtgA1 LYS 381 HA 0.03 0.38 0.46 -0.75 4.32 4.43 1xtgA1 LYS 381 HB2 0.02 -0.06 0.12 -0.04 1.87 1.90 1xtgA1 LYS 381 HB3 0.02 -0.01 0.05 -0.04 1.79 1.81 1xtgA1 LYS 381 HG2 0.03 0.04 0.12 -0.04 1.46 1.60 1xtgA1 LYS 381 HG3 0.02 0.04 0.15 -0.04 1.46 1.63 1xtgA1 LYS 381 HD2 0.02 -0.02 0.05 -0.04 1.69 1.70 1xtgA1 LYS 381 HD3 0.02 -0.02 0.04 -0.04 1.68 1.68 1xtgA1 LYS 381 HE2 0.03 -0.01 0.06 -0.04 2.99 3.02 1xtgA1 LYS 381 HE3 0.02 0.03 0.06 -0.04 2.99 3.06 1xtgA1 VAL 382 H 0.01 0.01 -0.27 -0.55 8.24 7.45 1xtgA1 VAL 382 HA 0.02 0.10 0.42 -0.75 4.13 3.91 1xtgA1 VAL 382 HB 0.01 0.03 0.04 -0.04 2.12 2.16 1xtgA1 VAL 382 HG13 0.01 -0.02 -0.00 -0.04 0.97 0.92 1xtgA1 VAL 382 HG23 0.01 -0.01 -0.10 -0.04 0.95 0.81 1xtgA1 ASN 383 H 0.03 0.28 -0.51 -0.55 8.53 7.78 1xtgA1 ASN 383 HA 0.06 0.11 0.75 -0.75 4.76 4.93 1xtgA1 ASN 383 HB2 0.02 0.16 0.14 -0.04 2.88 3.16 1xtgA1 ASN 383 HB3 0.06 -0.01 -0.01 -0.04 2.79 2.79 1xtgA1 ASN 383 HD21 -0.04 -0.07 0.01 -0.04 7.03 6.88 1xtgA1 ASN 383 HD22 -0.04 0.38 0.15 -0.04 7.74 8.19 1xtgA1 TYR 384 H 0.08 0.45 0.07 -0.55 8.29 8.34 1xtgA1 TYR 384 HA -0.11 0.36 0.70 -0.75 4.56 4.75 1xtgA1 TYR 384 HB2 -0.32 0.02 -0.42 -0.04 3.06 2.30 1xtgA1 TYR 384 HB3 -0.19 0.15 0.02 -0.04 2.98 2.92 1xtgA1 TYR 384 HD2 -1.11 0.06 -0.33 -0.04 7.15 5.74 1xtgA1 TYR 384 HE2 -0.47 -0.03 -0.10 -0.04 6.85 6.21 1xtgA1 THR 385 H -0.42 0.46 0.22 -0.55 8.28 7.99 1xtgA1 THR 385 HA 0.00 0.31 1.08 -0.75 4.39 5.03 1xtgA1 THR 385 HB 0.01 -0.09 0.13 -0.04 4.32 4.33 1xtgA1 THR 385 HG23 -0.00 0.04 -0.14 -0.04 1.22 1.08 1xtgA1 ILE 386 H -0.02 0.19 0.15 -0.55 8.25 8.03 1xtgA1 ILE 386 HA -0.10 0.10 0.37 -0.75 4.18 3.80 1xtgA1 ILE 386 HB -0.07 -0.07 0.12 -0.04 1.89 1.82 1xtgA1 ILE 386 HG12 -0.06 0.11 0.06 -0.04 1.49 1.55 1xtgA1 ILE 386 HG13 -0.02 -0.03 0.12 -0.04 1.21 1.23 1xtgA1 ILE 386 HG23 -0.41 0.02 -0.32 -0.04 0.93 0.17 1xtgA1 ILE 386 HD13 -0.05 0.00 0.02 -0.04 0.88 0.82 1xtgA1 TYR 387 H 0.07 -0.01 -0.16 -0.55 8.29 7.64 1xtgA1 TYR 387 HA 0.01 0.27 0.68 -0.75 4.56 4.77 1xtgA1 TYR 387 HB2 -0.02 -0.09 0.07 -0.04 3.06 2.98 1xtgA1 TYR 387 HB3 0.00 0.05 -0.01 -0.04 2.98 2.98 1xtgA1 TYR 387 HD2 0.02 -0.01 0.04 -0.04 7.15 7.15 1xtgA1 TYR 387 HE2 0.01 0.06 0.03 -0.04 6.85 6.91 1xtgA1 ASP 388 H -0.07 -0.05 -0.19 -0.55 8.40 7.54 1xtgA1 ASP 388 HA 0.01 0.38 1.03 -0.75 4.63 5.30 1xtgA1 ASP 388 HB2 -0.04 -0.05 -0.23 -0.04 2.71 2.34 1xtgA1 ASP 388 HB3 0.00 0.21 -0.22 -0.04 2.70 2.65 1xtgA1 GLY 389 H -0.46 0.57 0.03 -0.55 8.43 8.03 1xtgA1 GLY 389 HA2 -2.08 0.08 0.33 -0.51 4.01 1.82 1xtgA1 GLY 389 HA3 -0.62 0.01 0.47 -0.51 4.01 3.36 1xtgA1 PHE 390 H -0.03 0.09 0.20 -0.55 8.34 8.04 1xtgA1 PHE 390 HA 0.02 0.33 0.70 -0.75 4.62 4.91 1xtgA1 PHE 390 HB2 0.15 -0.10 -0.08 -0.04 3.15 3.08 1xtgA1 PHE 390 HB3 0.16 0.14 -0.07 -0.04 3.06 3.25 1xtgA1 PHE 390 HD2 0.17 0.08 0.01 -0.04 7.28 7.49 1xtgA1 PHE 390 HE2 0.05 0.02 -0.07 -0.04 7.38 7.34 1xtgA1 PHE 390 HZ 0.02 -0.03 -0.09 -0.04 7.32 7.18 1xtgA1 ASN 391 H 0.12 0.26 -0.05 -0.55 8.53 8.31 1xtgA1 ASN 391 HA 0.12 0.07 0.51 -0.75 4.76 4.71 1xtgA1 ASN 391 HB2 0.12 0.14 0.24 -0.04 2.88 3.34 1xtgA1 ASN 391 HB3 0.10 0.10 0.20 -0.04 2.79 3.15 1xtgA1 ASN 391 HD21 0.36 -0.12 0.12 -0.04 7.03 7.35 1xtgA1 ASN 391 HD22 0.26 0.26 0.16 -0.04 7.74 8.38 1xtgA1 LEU 392 H 0.07 0.46 -0.15 -0.55 8.37 8.20 1xtgA1 LEU 392 HA 0.01 -0.05 0.19 -0.75 4.35 3.75 1xtgA1 LEU 392 HB2 0.03 -0.14 -0.01 -0.04 1.64 1.49 1xtgA1 LEU 392 HB3 0.02 0.04 -0.07 -0.04 1.64 1.59 1xtgA1 LEU 392 HG 0.06 0.22 -0.04 -0.04 1.64 1.84 1xtgA1 LEU 392 HD13 0.03 0.01 -0.13 -0.04 0.93 0.80 1xtgA1 LEU 392 HD23 -0.01 -0.02 -0.26 -0.04 0.89 0.55 1xtgA1 ARG 393 H 0.01 0.07 0.11 -0.55 8.46 8.10 1xtgA1 ARG 393 HA 0.01 0.06 0.49 -0.75 4.34 4.14 1xtgA1 ARG 393 HB2 -0.00 -0.03 0.08 -0.04 1.90 1.91 1xtgA1 ARG 393 HB3 0.01 0.08 0.12 -0.04 1.80 1.97 1xtgA1 ARG 393 HG2 0.01 -0.05 0.06 -0.04 1.67 1.65 1xtgA1 ARG 393 HG3 0.00 0.01 -0.20 -0.04 1.67 1.45 1xtgA1 ARG 393 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.13 1xtgA1 ARG 393 HD3 -0.01 0.00 -0.02 -0.04 3.22 3.14 1xtgA1 ASN 394 H 0.00 0.13 0.18 -0.55 8.53 8.29 1xtgA1 ASN 394 HA -0.00 0.00 0.34 -0.75 4.76 4.35 1xtgA1 ASN 394 HB2 0.00 0.22 0.04 -0.04 2.88 3.11 1xtgA1 ASN 394 HB3 -0.00 -0.03 0.20 -0.04 2.79 2.92 1xtgA1 ASN 394 HD21 -0.01 -0.01 -0.08 -0.04 7.03 6.90 1xtgA1 ASN 394 HD22 -0.00 0.06 -0.14 -0.04 7.74 7.62 1xtgA1 THR 395 H 0.01 0.18 -0.22 -0.55 8.28 7.71 1xtgA1 THR 395 HA 0.01 0.23 0.81 -0.75 4.39 4.69 1xtgA1 THR 395 HB 0.02 -0.08 0.14 -0.04 4.32 4.36 1xtgA1 THR 395 HG23 0.01 0.11 -0.30 -0.04 1.22 1.01 1xtgA1 ASN 396 H 0.01 0.22 0.14 -0.55 8.53 8.36 1xtgA1 ASN 396 HA 0.01 0.09 0.45 -0.75 4.76 4.55 1xtgA1 ASN 396 HB2 0.01 0.03 0.09 -0.04 2.88 2.97 1xtgA1 ASN 396 HB3 0.01 0.02 0.12 -0.04 2.79 2.89 1xtgA1 ASN 396 HD21 0.02 0.08 -0.07 -0.04 7.03 7.01 1xtgA1 ASN 396 HD22 0.01 -0.00 -0.08 -0.04 7.74 7.63 1xtgA1 LEU 397 H 0.03 0.06 -0.34 -0.55 8.37 7.57 1xtgA1 LEU 397 HA 0.05 0.07 0.35 -0.75 4.35 4.06 1xtgA1 LEU 397 HB2 0.05 0.02 0.03 -0.04 1.64 1.70 1xtgA1 LEU 397 HB3 0.08 -0.01 0.10 -0.04 1.64 1.78 1xtgA1 LEU 397 HG 0.09 0.03 -0.05 -0.04 1.64 1.67 1xtgA1 LEU 397 HD13 0.04 -0.02 -0.21 -0.04 0.93 0.70 1xtgA1 LEU 397 HD23 0.06 0.04 0.07 -0.04 0.89 1.02 1xtgA1 ALA 398 H 0.02 0.29 -0.43 -0.55 8.40 7.72 1xtgA1 ALA 398 HA 0.03 0.20 0.31 -0.75 4.34 4.12 1xtgA1 ALA 398 HB3 0.00 0.04 0.06 -0.04 1.41 1.47 1xtgA1 ALA 399 H -0.01 0.21 -0.20 -0.55 8.40 7.86 1xtgA1 ALA 399 HA -0.10 0.16 0.79 -0.75 4.34 4.44 1xtgA1 ALA 399 HB3 -0.04 0.02 0.05 -0.04 1.41 1.40 1xtgA1 ASN 400 H -0.21 0.17 0.16 -0.55 8.53 8.10 1xtgA1 ASN 400 HA -0.36 0.05 0.31 -0.75 4.76 4.01 1xtgA1 ASN 400 HB2 0.01 0.11 -0.05 -0.04 2.88 2.90 1xtgA1 ASN 400 HB3 0.01 0.01 0.15 -0.04 2.79 2.92 1xtgA1 ASN 400 HD21 -0.02 0.01 -0.05 -0.04 7.03 6.93 1xtgA1 ASN 400 HD22 -0.01 0.06 -0.18 -0.04 7.74 7.58 1xtgA1 PHE 401 H -0.37 0.19 -0.40 -0.55 8.34 7.21 1xtgA1 PHE 401 HA 0.08 0.11 0.26 -0.75 4.62 4.32 1xtgA1 PHE 401 HB2 0.02 0.17 0.02 -0.04 3.15 3.32 1xtgA1 PHE 401 HB3 0.08 -0.10 0.19 -0.04 3.06 3.20 1xtgA1 PHE 401 HD2 0.01 0.08 -0.09 -0.04 7.28 7.23 1xtgA1 PHE 401 HE2 0.02 0.13 -0.28 -0.04 7.38 7.21 1xtgA1 PHE 401 HZ 0.02 0.03 -0.17 -0.04 7.32 7.16 1xtgA1 ASN 402 H 0.08 0.62 -0.36 -0.55 8.53 8.32 1xtgA1 ASN 402 HA 0.14 -0.00 0.35 -0.75 4.76 4.49 1xtgA1 ASN 402 HB2 0.05 0.07 0.13 -0.04 2.88 3.10 1xtgA1 ASN 402 HB3 0.05 -0.11 -0.05 -0.04 2.79 2.64 1xtgA1 ASN 402 HD21 0.02 -0.16 -0.02 -0.04 7.03 6.83 1xtgA1 ASN 402 HD22 0.02 0.45 0.16 -0.04 7.74 8.33 1xtgA1 GLY 403 H 0.15 0.30 -0.29 -0.55 8.43 8.04 1xtgA1 GLY 403 HA2 0.12 0.06 0.40 -0.51 4.01 4.08 1xtgA1 GLY 403 HA3 0.19 0.09 -0.07 -0.51 4.01 3.71 1xtgA1 GLN 404 H 0.22 0.40 -0.31 -0.55 8.47 8.23 1xtgA1 GLN 404 HA -0.01 0.17 0.68 -0.75 4.36 4.45 1xtgA1 GLN 404 HB2 0.25 0.08 0.11 -0.04 2.15 2.55 1xtgA1 GLN 404 HB3 0.17 0.08 0.22 -0.04 2.02 2.44 1xtgA1 GLN 404 HG2 0.38 0.03 -0.00 -0.04 2.40 2.76 1xtgA1 GLN 404 HG3 0.30 -0.09 -0.00 -0.04 2.39 2.56 1xtgA1 GLN 404 HE21 0.15 0.31 0.22 -0.04 6.97 7.61 1xtgA1 GLN 404 HE22 0.29 0.38 0.18 -0.04 7.69 8.50 1xtgA1 ASN 405 H 0.07 0.37 -0.39 -0.55 8.53 8.04 1xtgA1 ASN 405 HA -0.47 0.06 0.59 -0.75 4.76 4.18 1xtgA1 ASN 405 HB2 0.10 0.09 0.10 -0.04 2.88 3.13 1xtgA1 ASN 405 HB3 -0.04 0.09 0.29 -0.04 2.79 3.08 1xtgA1 ASN 405 HD21 -0.19 -0.01 -0.02 -0.04 7.03 6.77 1xtgA1 ASN 405 HD22 0.02 0.08 -0.01 -0.04 7.74 7.80 1xtgA1 THR 406 H -0.61 0.70 0.31 -0.55 8.28 8.12 1xtgA1 THR 406 HA -0.62 0.14 0.15 -0.75 4.39 3.30 1xtgA1 THR 406 HB -0.83 -0.04 -0.01 -0.04 4.32 3.39 1xtgA1 THR 406 HG23 -2.26 0.02 -0.08 -0.04 1.22 -1.14 1xtgA1 GLU 407 H -0.30 0.00 -0.45 -0.55 8.60 7.31 1xtgA1 GLU 407 HA -0.11 0.19 0.61 -0.75 4.29 4.23 1xtgA1 GLU 407 HB2 -0.16 -0.03 -0.03 -0.04 2.09 1.82 1xtgA1 GLU 407 HB3 -0.10 0.02 0.03 -0.04 1.99 1.90 1xtgA1 GLU 407 HG2 -0.12 0.07 -0.09 -0.04 2.34 2.15 1xtgA1 GLU 407 HG3 -0.24 -0.04 -0.04 -0.04 2.34 1.98 1xtgA1 ILE 408 H -0.12 0.21 -0.19 -0.55 8.25 7.61 1xtgA1 ILE 408 HA -0.03 0.13 0.74 -0.75 4.18 4.26 1xtgA1 ILE 408 HB -0.02 0.20 0.18 -0.04 1.89 2.21 1xtgA1 ILE 408 HG12 -0.03 0.01 -0.03 -0.04 1.49 1.40 1xtgA1 ILE 408 HG13 -0.06 -0.11 -0.05 -0.04 1.21 0.94 1xtgA1 ILE 408 HG23 0.01 -0.01 -0.13 -0.04 0.93 0.76 1xtgA1 ILE 408 HD13 0.01 0.00 0.01 -0.04 0.88 0.87 1xtgA1 ASN 409 H -0.02 0.66 0.06 -0.55 8.53 8.68 1xtgA1 ASN 409 HA 0.03 0.06 0.67 -0.75 4.76 4.77 1xtgA1 ASN 409 HB2 0.06 -0.04 0.07 -0.04 2.88 2.93 1xtgA1 ASN 409 HB3 0.13 0.19 0.12 -0.04 2.79 3.19 1xtgA1 ASN 409 HD21 0.10 0.04 0.16 -0.04 7.03 7.29 1xtgA1 ASN 409 HD22 0.11 0.43 0.25 -0.04 7.74 8.48 1xtgA1 ASN 410 H 0.01 0.27 -0.64 -0.55 8.53 7.63 1xtgA1 ASN 410 HA 0.12 0.17 0.35 -0.75 4.76 4.65 1xtgA1 ASN 410 HB2 0.01 -0.03 0.10 -0.04 2.88 2.92 1xtgA1 ASN 410 HB3 -0.02 0.20 0.09 -0.04 2.79 3.01 1xtgA1 ASN 410 HD21 -0.00 -0.04 -0.03 -0.04 7.03 6.92 1xtgA1 ASN 410 HD22 0.00 -0.01 -0.07 -0.04 7.74 7.62 1xtgA1 MET 411 H -0.00 0.09 -0.28 -0.55 8.47 7.73 1xtgA1 MET 411 HA -0.02 0.09 0.45 -0.75 4.52 4.29 1xtgA1 MET 411 HB2 -0.02 -0.02 0.10 -0.04 2.15 2.17 1xtgA1 MET 411 HB3 -0.01 -0.04 0.07 -0.04 2.03 2.01 1xtgA1 MET 411 HG2 -0.02 -0.02 -0.06 -0.04 2.63 2.50 1xtgA1 MET 411 HG3 -0.05 0.07 -0.36 -0.04 2.56 2.18 1xtgA1 MET 411 HE3 0.00 -0.00 -0.07 -0.04 2.10 1.99 1xtgA1 ASN 412 H -0.12 0.38 -0.37 -0.55 8.53 7.86 1xtgA1 ASN 412 HA -0.28 0.11 0.74 -0.75 4.76 4.58 1xtgA1 ASN 412 HB2 -0.55 0.22 0.12 -0.04 2.88 2.62 1xtgA1 ASN 412 HB3 -1.22 -0.07 0.10 -0.04 2.79 1.57 1xtgA1 ASN 412 HD21 0.02 0.05 0.08 -0.04 7.03 7.15 1xtgA1 ASN 412 HD22 -0.05 -0.04 0.03 -0.04 7.74 7.64 1xtgA1 PHE 413 H -0.05 0.46 -0.25 -0.55 8.34 7.94 1xtgA1 PHE 413 HA -0.09 0.37 0.93 -0.75 4.62 5.08 1xtgA1 PHE 413 HB2 -0.33 0.00 -0.08 -0.04 3.15 2.70 1xtgA1 PHE 413 HB3 -0.37 -0.08 -0.08 -0.04 3.06 2.49 1xtgA1 PHE 413 HD2 -0.30 0.01 -0.15 -0.04 7.28 6.79 1xtgA1 PHE 413 HE2 -0.47 0.03 -0.12 -0.04 7.38 6.78 1xtgA1 PHE 413 HZ -1.16 0.04 -0.03 -0.04 7.32 6.13 1xtgA1 THR 414 H 0.18 0.36 0.23 -0.55 8.28 8.51 1xtgA1 THR 414 HA 0.10 0.15 0.83 -0.75 4.39 4.72 1xtgA1 THR 414 HB 0.03 -0.07 0.16 -0.04 4.32 4.40 1xtgA1 THR 414 HG23 0.04 0.00 -0.13 -0.04 1.22 1.09 1xtgA1 LYS 415 H 0.17 0.15 0.10 -0.55 8.42 8.28 1xtgA1 LYS 415 HA 0.07 0.12 0.66 -0.75 4.32 4.41 1xtgA1 LYS 415 HB2 0.23 -0.01 0.09 -0.04 1.87 2.15 1xtgA1 LYS 415 HB3 0.07 -0.04 0.13 -0.04 1.79 1.91 1xtgA1 LYS 415 HG2 -0.08 0.11 -0.06 -0.04 1.46 1.40 1xtgA1 LYS 415 HG3 -0.28 0.00 0.09 -0.04 1.46 1.23 1xtgA1 LYS 415 HD2 0.07 -0.01 -0.02 -0.04 1.69 1.69 1xtgA1 LYS 415 HD3 0.02 -0.05 -0.01 -0.04 1.68 1.60 1xtgA1 LYS 415 HE2 -0.01 -0.04 0.00 -0.04 2.99 2.90 1xtgA1 LYS 415 HE3 -0.04 0.00 0.02 -0.04 2.99 2.93 1xtgA1 LEU 416 H -0.16 0.61 0.43 -0.55 8.37 8.70 1xtgA1 LEU 416 HA 0.02 0.14 0.91 -0.75 4.35 4.67 1xtgA1 LEU 416 HB2 -0.26 0.02 -0.04 -0.04 1.64 1.33 1xtgA1 LEU 416 HB3 -0.14 -0.06 0.12 -0.04 1.64 1.52 1xtgA1 LEU 416 HG -0.08 0.12 -0.07 -0.04 1.64 1.56 1xtgA1 LEU 416 HD13 -0.49 -0.02 -0.20 -0.04 0.93 0.18 1xtgA1 LEU 416 HD23 0.00 0.00 -0.08 -0.04 0.89 0.78 1xtgA1 LYS 417 H 0.19 0.08 0.17 -0.55 8.42 8.30 1xtgA1 LYS 417 HA 0.02 0.09 0.57 -0.75 4.32 4.24 1xtgA1 LYS 417 HB2 -0.00 0.01 0.12 -0.04 1.87 1.95 1xtgA1 LYS 417 HB3 0.16 -0.05 0.17 -0.04 1.79 2.02 1xtgA1 LYS 417 HG2 -0.39 -0.03 -0.54 -0.04 1.46 0.46 1xtgA1 LYS 417 HG3 -0.20 0.07 -0.02 -0.04 1.46 1.27 1xtgA1 LYS 417 HD2 -0.24 -0.02 0.00 -0.04 1.69 1.40 1xtgA1 LYS 417 HD3 -0.52 -0.05 -0.02 -0.04 1.68 1.05 1xtgA1 LYS 417 HE2 -1.47 -0.01 -0.12 -0.04 2.99 1.35 1xtgA1 LYS 417 HE3 -0.43 0.07 -0.04 -0.04 2.99 2.55 1xtgA1 ASN 418 H 0.01 0.20 0.26 -0.55 8.53 8.46 1xtgA1 ASN 418 HA 0.21 0.17 0.83 -0.75 4.76 5.21 1xtgA1 ASN 418 HB2 0.03 0.03 0.17 -0.04 2.88 3.07 1xtgA1 ASN 418 HB3 0.03 0.06 0.27 -0.04 2.79 3.11 1xtgA1 ASN 418 HD21 0.06 0.55 0.27 -0.04 7.03 7.88 1xtgA1 ASN 418 HD22 0.04 0.09 0.08 -0.04 7.74 7.91 1xtgA1 PHE 419 H 0.51 0.52 0.22 -0.55 8.34 9.04 1xtgA1 PHE 419 HA 0.04 0.18 0.57 -0.75 4.62 4.66 1xtgA1 PHE 419 HB2 0.21 -0.10 -0.12 -0.04 3.15 3.10 1xtgA1 PHE 419 HB3 0.07 0.01 0.07 -0.04 3.06 3.17 1xtgA1 PHE 419 HD2 0.02 0.11 0.01 -0.04 7.28 7.38 1xtgA1 PHE 419 HE2 -0.04 0.03 0.05 -0.04 7.38 7.38 1xtgA1 PHE 419 HZ -0.07 0.02 0.06 -0.04 7.32 7.30 1xtgA1 THR 420 H 0.12 -0.04 -0.41 -0.55 8.28 7.41 1xtgA1 THR 420 HA 0.07 0.06 0.28 -0.75 4.39 4.04 1xtgA1 THR 420 HB 0.04 -0.07 -0.10 -0.04 4.32 4.14 1xtgA1 THR 420 HG23 0.04 0.02 -0.03 -0.04 1.22 1.20 1xtgA1 PRO 421 HA -0.00 0.16 0.66 -0.51 4.44 4.75 1xtgA1 PRO 421 HB2 -0.01 -0.03 0.01 -0.04 2.28 2.20 1xtgA1 PRO 421 HB3 -0.00 0.01 0.02 -0.04 2.02 2.00 1xtgA1 PRO 421 HG2 -0.04 -0.05 -0.12 -0.04 2.03 1.78 1xtgA1 PRO 421 HG3 -0.01 0.10 -0.28 -0.04 2.03 1.79 1xtgA1 PRO 421 HD2 -0.02 0.07 0.26 -0.04 3.68 3.95 1xtgA1 PRO 421 HD3 0.03 0.13 0.08 -0.04 3.65 3.85 1xtgA1 LEU 422 H -0.06 0.08 -0.10 -0.55 8.37 7.74 1xtgA1 LEU 422 HA -0.03 0.06 0.41 -0.75 4.35 4.04 1xtgA1 LEU 422 HB2 -0.27 0.06 -0.12 -0.04 1.64 1.26 1xtgA1 LEU 422 HB3 -0.40 -0.05 -0.13 -0.04 1.64 1.02 1xtgA1 LEU 422 HG -0.21 0.03 -0.16 -0.04 1.64 1.26 1xtgA1 LEU 422 HD13 -0.80 0.01 -0.42 -0.04 0.93 -0.32 1xtgA1 LEU 422 HD23 -0.16 0.00 -0.15 -0.04 0.89 0.54 1xtgA1 VAL 423 H 0.16 0.14 0.12 -0.55 8.24 8.10 1xtgA1 VAL 423 HA 0.15 0.27 0.89 -0.75 4.13 4.69 1xtgA1 VAL 423 HB 0.29 -0.13 0.16 -0.04 2.12 2.40 1xtgA1 VAL 423 HG13 0.20 0.03 -0.08 -0.04 0.97 1.07 1xtgA1 VAL 423 HG23 0.05 0.04 -0.12 -0.04 0.95 0.89 1xtgA1 PRO 424 HA -0.10 0.17 0.61 -0.51 4.44 4.60 1xtgA1 PRO 424 HB2 0.04 0.00 0.08 -0.04 2.28 2.36 1xtgA1 PRO 424 HB3 -0.05 0.00 0.11 -0.04 2.02 2.04 1xtgA1 PRO 424 HG2 0.11 0.06 0.08 -0.04 2.03 2.24 1xtgA1 PRO 424 HG3 0.26 0.03 0.02 -0.04 2.03 2.31 1xtgA1 PRO 424 HD2 0.12 0.09 0.20 -0.04 3.68 4.05 1xtgA1 PRO 424 HD3 0.17 0.32 0.12 -0.04 3.65 4.22 1xtgA1 ARG 425 H -0.31 0.64 0.18 -0.55 8.46 8.41 1xtgA1 ARG 425 HA -0.47 0.17 0.56 -0.75 4.34 3.84 1xtgA1 ARG 425 HB2 -1.10 -0.06 -0.17 -0.04 1.90 0.52 1xtgA1 ARG 425 HB3 -0.39 0.18 -0.08 -0.04 1.80 1.47 1xtgA1 ARG 425 HG2 -0.23 -0.03 0.03 -0.04 1.67 1.40 1xtgA1 ARG 425 HG3 -0.41 -0.03 0.02 -0.04 1.67 1.21 1xtgA1 ARG 425 HD2 -0.42 -0.06 -0.04 -0.04 3.22 2.66 1xtgA1 ARG 425 HD3 -0.23 0.14 -0.01 -0.04 3.22 3.08