============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. TYR 5 0.840 54.982 35.656 75.724 -99.200 -91.000 TYR 12 0.840 59.461 40.107 75.839 -99.200 -91.000 HIS 13 0.900 63.354 42.975 81.403 -99.200 -91.000 TRP 20 1.040 60.223 28.917 75.446 -99.200 -91.000 TRP6 20 1.020 59.393 30.901 74.493 -99.200 -91.000 TYR 28 0.840 48.761 27.880 68.298 -99.200 -91.000 PHE 35 1.000 49.249 34.346 65.915 -99.200 -91.000 TYR 70 0.840 57.075 28.512 56.717 -99.200 -91.000 HIS 75 0.900 51.452 32.217 53.526 -99.200 -91.000 PHE 134 1.000 54.936 24.793 59.644 -99.200 -91.000 PHE 137 1.000 47.412 24.569 61.649 -99.200 -91.000 PHE 160 1.000 39.145 23.256 66.101 -99.200 -91.000 HIS 165 0.900 43.701 29.707 79.264 -99.200 -91.000 PHE 170 1.000 44.322 34.030 68.500 -99.200 -91.000 PHE 205 1.000 69.469 30.762 78.376 -99.200 -91.000 TRP 223 1.040 70.788 49.462 64.168 -99.200 -91.000 TRP6 223 1.020 69.969 48.243 66.023 -99.200 -91.000 PHE 234 1.000 60.452 36.341 51.896 -99.200 -91.000 HIS 250 0.900 76.856 31.916 57.514 -99.200 -91.000 HIS 258 0.900 77.811 33.426 54.270 -99.200 -91.000 HIS 272 0.900 50.411 54.084 42.349 -99.200 -91.000 PHE 284 1.000 57.888 56.975 35.889 -99.200 -91.000 PHE 289 1.000 57.870 58.190 30.608 -99.200 -91.000 TYR 293 0.840 51.023 48.223 22.513 -99.200 -91.000 TYR 295 0.840 52.097 42.460 24.988 -99.200 -91.000 HIS 303 0.900 63.758 31.150 37.687 -99.200 -91.000 PHE 313 1.000 59.893 28.685 39.599 -99.200 -91.000 TYR 324 0.840 52.467 28.164 30.819 -99.200 -91.000 PHE 342 1.000 66.438 31.983 29.704 -99.200 -91.000 TRP 351 1.040 50.064 33.578 18.139 -99.200 -91.000 TRP6 351 1.020 49.906 35.918 18.003 -99.200 -91.000 PHE 361 1.000 42.911 36.043 32.388 -99.200 -91.000 TYR 384 0.840 53.114 38.929 23.303 -99.200 -91.000 PHE 386 1.000 57.449 41.745 31.452 -99.200 -91.000 TYR 390 0.840 71.451 34.479 37.262 -99.200 -91.000 PHE 412 1.000 67.214 35.856 26.136 -99.200 -91.000 PHE 419 1.000 61.802 35.143 23.856 -99.200 -91.000 PHE 421 1.000 63.708 41.026 22.290 -99.200 -91.000 PHE 436 1.000 53.303 52.295 23.147 -99.200 -91.000 TYR 458 0.840 62.706 42.618 38.571 -99.200 -91.000 HIS 465 0.900 52.659 47.419 44.576 -99.200 -91.000 TRP 467 1.040 58.493 48.313 36.406 -99.200 -91.000 TRP6 467 1.020 58.454 46.014 35.935 -99.200 -91.000 TYR 474 0.840 38.076 58.528 35.391 -99.200 -91.000 TYR 490 0.840 25.922 36.999 48.094 -99.200 -91.000 TYR 500 0.840 23.054 42.940 54.650 -99.200 -91.000 PHE 503 1.000 25.291 44.849 49.421 -99.200 -91.000 TYR 508 0.840 13.317 45.295 32.812 -99.200 -91.000 PHE 525 1.000 30.553 48.033 48.598 -99.200 -91.000 HIS 533 0.900 25.149 51.093 49.931 -99.200 -91.000 HIS 534 0.900 23.366 45.734 58.074 -99.200 -91.000 TYR 548 0.840 10.167 41.091 40.318 -99.200 -91.000 HIS 559 0.900 19.648 38.447 55.587 -99.200 -91.000 TRP 560 1.040 16.350 34.988 48.048 -99.200 -91.000 TRP6 560 1.020 17.331 35.138 45.904 -99.200 -91.000 TRP 567 1.040 23.551 50.214 45.201 -99.200 -91.000 TRP6 567 1.020 24.523 48.544 46.558 -99.200 -91.000 TYR 580 0.840 26.913 35.791 37.797 -99.200 -91.000 PHE 597 1.000 40.038 42.518 36.989 -99.200 -91.000 PHE 600 1.000 28.634 52.152 45.797 -99.200 -91.000 TYR 622 0.840 30.734 39.148 25.445 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x9nA1 ASP 262 HA 0.07 0.01 0.27 -0.75 4.63 4.24 1x9nA1 ASP 262 HB2 0.06 0.04 0.06 -0.04 2.71 2.82 1x9nA1 ASP 262 HB3 0.06 0.02 0.07 -0.04 2.70 2.82 1x9nA1 PRO 263 HA 0.16 0.13 0.28 -0.51 4.44 4.50 1x9nA1 PRO 263 HB2 0.10 -0.07 -0.09 -0.04 2.28 2.17 1x9nA1 PRO 263 HB3 0.08 -0.03 0.05 -0.04 2.02 2.07 1x9nA1 PRO 263 HG2 0.08 -0.04 0.10 -0.04 2.03 2.13 1x9nA1 PRO 263 HG3 0.10 0.30 0.16 -0.04 2.03 2.55 1x9nA1 PRO 263 HD2 0.10 0.01 0.17 -0.04 3.68 3.92 1x9nA1 PRO 263 HD3 0.08 0.23 0.25 -0.04 3.65 4.17 1x9nA1 SER 264 H 0.11 0.14 -0.27 -0.55 8.46 7.89 1x9nA1 SER 264 HA 0.06 0.02 0.44 -0.75 4.49 4.26 1x9nA1 SER 264 HB2 0.14 -0.04 0.08 -0.04 3.95 4.09 1x9nA1 SER 264 HB3 0.14 -0.01 0.05 -0.04 3.93 4.06 1x9nA1 GLY 265 H 0.09 0.40 -0.41 -0.55 8.43 7.97 1x9nA1 GLY 265 HA2 0.03 0.13 0.74 -0.51 4.01 4.39 1x9nA1 GLY 265 HA3 0.06 -0.02 0.26 -0.51 4.01 3.79 1x9nA1 TYR 266 H 0.21 0.25 -0.36 -0.55 8.29 7.84 1x9nA1 TYR 266 HA 0.07 0.09 0.33 -0.75 4.56 4.30 1x9nA1 TYR 266 HB2 0.10 -0.09 0.11 -0.04 3.06 3.15 1x9nA1 TYR 266 HB3 0.05 0.08 0.16 -0.04 2.98 3.23 1x9nA1 TYR 266 HD2 0.08 0.11 0.03 -0.04 7.15 7.32 1x9nA1 TYR 266 HE2 0.18 0.10 -0.10 -0.04 6.85 6.99 1x9nA1 ASN 267 H -0.24 0.21 0.07 -0.55 8.53 8.03 1x9nA1 ASN 267 HA -0.32 0.22 0.88 -0.75 4.76 4.79 1x9nA1 ASN 267 HB2 -0.07 0.16 -0.19 -0.04 2.88 2.74 1x9nA1 ASN 267 HB3 -0.05 0.05 0.13 -0.04 2.79 2.88 1x9nA1 ASN 267 HD21 -0.03 -0.04 -0.04 -0.04 7.03 6.88 1x9nA1 ASN 267 HD22 -0.01 0.07 0.06 -0.04 7.74 7.81 1x9nA1 PRO 268 HA -0.59 0.11 0.30 -0.51 4.44 3.75 1x9nA1 PRO 268 HB2 -0.24 0.11 0.06 -0.04 2.28 2.17 1x9nA1 PRO 268 HB3 -0.23 -0.00 -0.01 -0.04 2.02 1.74 1x9nA1 PRO 268 HG2 -0.22 0.06 -0.09 -0.04 2.03 1.74 1x9nA1 PRO 268 HG3 -0.20 -0.01 -0.07 -0.04 2.03 1.71 1x9nA1 PRO 268 HD2 -0.42 0.22 -0.04 -0.04 3.68 3.41 1x9nA1 PRO 268 HD3 -1.57 0.10 -0.27 -0.04 3.65 1.88 1x9nA1 ALA 269 H -0.19 0.07 -0.91 -0.55 8.40 6.82 1x9nA1 ALA 269 HA -0.12 0.17 0.73 -0.75 4.34 4.36 1x9nA1 ALA 269 HB3 -0.08 -0.01 -0.03 -0.04 1.41 1.25 1x9nA1 LYS 270 H -0.09 0.36 -0.05 -0.55 8.42 8.09 1x9nA1 LYS 270 HA -0.02 0.01 0.33 -0.75 4.32 3.88 1x9nA1 LYS 270 HB2 0.01 -0.08 0.15 -0.04 1.87 1.91 1x9nA1 LYS 270 HB3 0.01 0.19 0.20 -0.04 1.79 2.16 1x9nA1 LYS 270 HG2 0.28 -0.02 -0.10 -0.04 1.46 1.58 1x9nA1 LYS 270 HG3 0.06 0.07 -0.53 -0.04 1.46 1.02 1x9nA1 LYS 270 HD2 0.08 0.02 0.03 -0.04 1.69 1.77 1x9nA1 LYS 270 HD3 0.06 -0.13 -0.04 -0.04 1.68 1.53 1x9nA1 LYS 270 HE2 -0.02 0.25 -0.01 -0.04 2.99 3.17 1x9nA1 LYS 270 HE3 0.01 -0.09 0.01 -0.04 2.99 2.89 1x9nA1 ASN 271 H -0.01 0.11 0.12 -0.55 8.53 8.20 1x9nA1 ASN 271 HA -0.01 0.18 0.83 -0.75 4.76 5.01 1x9nA1 ASN 271 HB2 -0.01 -0.01 0.09 -0.04 2.88 2.91 1x9nA1 ASN 271 HB3 -0.01 -0.01 -0.02 -0.04 2.79 2.70 1x9nA1 ASN 271 HD21 -0.01 -0.00 -0.02 -0.04 7.03 6.96 1x9nA1 ASN 271 HD22 -0.00 -0.02 -0.01 -0.04 7.74 7.67 1x9nA1 ASN 272 H -0.02 0.11 0.08 -0.55 8.53 8.15 1x9nA1 ASN 272 HA -0.07 0.03 0.26 -0.75 4.76 4.23 1x9nA1 ASN 272 HB2 -0.09 0.12 0.05 -0.04 2.88 2.92 1x9nA1 ASN 272 HB3 -0.03 0.01 0.11 -0.04 2.79 2.83 1x9nA1 ASN 272 HD21 0.01 -0.02 -0.07 -0.04 7.03 6.91 1x9nA1 ASN 272 HD22 0.01 0.06 -0.21 -0.04 7.74 7.56 1x9nA1 TYR 273 H 0.03 0.07 -0.36 -0.55 8.29 7.48 1x9nA1 TYR 273 HA -0.24 0.07 0.35 -0.75 4.56 3.99 1x9nA1 TYR 273 HB2 -0.09 0.08 -0.19 -0.04 3.06 2.81 1x9nA1 TYR 273 HB3 -0.07 -0.02 -0.01 -0.04 2.98 2.84 1x9nA1 TYR 273 HD2 -0.03 0.00 -0.18 -0.04 7.15 6.90 1x9nA1 TYR 273 HE2 0.10 0.08 -0.19 -0.04 6.85 6.81 1x9nA1 HIS 274 H -0.63 0.18 0.14 -0.55 8.41 7.56 1x9nA1 HIS 274 HA -0.15 0.27 0.83 -0.75 4.63 4.83 1x9nA1 HIS 274 HB2 -0.20 -0.22 0.18 -0.04 3.26 2.98 1x9nA1 HIS 274 HB3 -0.13 0.03 0.07 -0.04 3.20 3.12 1x9nA1 HIS 274 HD2 -0.10 -0.05 0.06 -0.04 6.97 6.83 1x9nA1 HIS 274 HE1 -0.03 -0.10 -0.02 -0.04 7.75 7.56 1x9nA1 PRO 275 HA -0.07 0.07 0.27 -0.51 4.44 4.21 1x9nA1 PRO 275 HB2 -0.02 -0.02 0.06 -0.04 2.28 2.27 1x9nA1 PRO 275 HB3 0.07 0.08 -0.17 -0.04 2.02 1.96 1x9nA1 PRO 275 HG2 0.05 0.20 0.09 -0.04 2.03 2.34 1x9nA1 PRO 275 HG3 0.15 0.03 0.01 -0.04 2.03 2.18 1x9nA1 PRO 275 HD2 0.00 0.08 0.21 -0.04 3.68 3.93 1x9nA1 PRO 275 HD3 0.05 0.35 -0.01 -0.04 3.65 3.99 1x9nA1 VAL 276 H -0.10 0.12 -0.17 -0.55 8.24 7.54 1x9nA1 VAL 276 HA -0.11 0.11 0.26 -0.75 4.13 3.63 1x9nA1 VAL 276 HB -0.12 -0.03 0.01 -0.04 2.12 1.94 1x9nA1 VAL 276 HG13 -0.02 0.01 -0.01 -0.04 0.97 0.91 1x9nA1 VAL 276 HG23 -0.15 0.01 0.04 -0.04 0.95 0.82 1x9nA1 GLU 277 H -0.11 -0.00 -0.20 -0.55 8.60 7.75 1x9nA1 GLU 277 HA -0.08 0.09 0.40 -0.75 4.29 3.95 1x9nA1 GLU 277 HB2 -0.00 -0.04 0.16 -0.04 2.09 2.16 1x9nA1 GLU 277 HB3 -0.03 0.02 -0.00 -0.04 1.99 1.94 1x9nA1 GLU 277 HG2 -0.20 -0.01 0.02 -0.04 2.34 2.11 1x9nA1 GLU 277 HG3 -0.10 0.03 0.00 -0.04 2.34 2.23 1x9nA1 ASP 278 H -0.26 0.85 0.07 -0.55 8.40 8.51 1x9nA1 ASP 278 HA -0.01 0.10 0.45 -0.75 4.63 4.42 1x9nA1 ASP 278 HB2 -1.06 0.06 -0.10 -0.04 2.71 1.57 1x9nA1 ASP 278 HB3 0.01 -0.04 0.07 -0.04 2.70 2.69 1x9nA1 ALA 279 H -0.19 0.15 -0.73 -0.55 8.40 7.07 1x9nA1 ALA 279 HA -0.18 -0.05 0.51 -0.75 4.34 3.86 1x9nA1 ALA 279 HB3 -0.74 0.08 0.07 -0.04 1.41 0.78 1x9nA1 CYS 280 H -0.32 0.00 0.05 -0.55 8.50 7.69 1x9nA1 CYS 280 HA -0.02 0.35 0.85 -0.75 4.58 5.01 1x9nA1 CYS 280 HB2 0.10 -0.03 -0.19 -0.04 2.97 2.81 1x9nA1 CYS 280 HB3 0.13 0.11 -0.28 -0.04 2.97 2.89 1x9nA1 TRP 281 H -0.50 0.16 0.00 -0.55 7.97 7.08 1x9nA1 TRP 281 HA -0.04 0.16 0.42 -0.75 4.62 4.41 1x9nA1 TRP 281 HB2 -0.05 -0.03 0.10 -0.04 3.23 3.20 1x9nA1 TRP 281 HB3 -0.08 -0.04 -0.02 -0.04 3.23 3.05 1x9nA1 TRP 281 HD1 -0.06 0.23 -0.33 -0.04 7.22 7.02 1x9nA1 TRP 281 HE1 -0.05 0.06 -0.28 -0.04 10.20 9.89 1x9nA1 TRP 281 HE3 -0.24 -0.07 -0.17 -0.04 7.59 7.08 1x9nA1 TRP 281 HZ2 -0.03 0.10 -0.42 -0.04 7.44 7.05 1x9nA1 TRP 281 HZ3 -0.45 0.01 -0.03 -0.04 7.13 6.62 1x9nA1 TRP 281 HH2 -0.07 0.07 -0.13 -0.04 7.19 7.01 1x9nA1 LYS 282 H 0.27 0.07 0.07 -0.55 8.42 8.28 1x9nA1 LYS 282 HA -0.08 0.24 0.66 -0.75 4.32 4.39 1x9nA1 LYS 282 HB2 0.07 -0.10 0.11 -0.04 1.87 1.91 1x9nA1 LYS 282 HB3 -0.00 0.12 0.02 -0.04 1.79 1.88 1x9nA1 LYS 282 HG2 -0.02 0.08 -0.01 -0.04 1.46 1.47 1x9nA1 LYS 282 HG3 0.02 -0.04 -0.08 -0.04 1.46 1.32 1x9nA1 LYS 282 HD2 -0.00 0.02 0.00 -0.04 1.69 1.67 1x9nA1 LYS 282 HD3 -0.00 -0.00 -0.00 -0.04 1.68 1.63 1x9nA1 LYS 282 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1x9nA1 LYS 282 HE3 0.02 -0.03 0.00 -0.04 2.99 2.95 1x9nA1 PRO 283 HA -0.20 0.12 0.50 -0.51 4.44 4.36 1x9nA1 PRO 283 HB2 -0.57 -0.03 0.07 -0.04 2.28 1.72 1x9nA1 PRO 283 HB3 -1.37 0.09 0.16 -0.04 2.02 0.86 1x9nA1 PRO 283 HG2 -0.26 0.00 0.10 -0.04 2.03 1.83 1x9nA1 PRO 283 HG3 -0.17 0.09 0.12 -0.04 2.03 2.03 1x9nA1 PRO 283 HD2 -0.11 0.04 0.21 -0.04 3.68 3.78 1x9nA1 PRO 283 HD3 -0.12 0.23 0.26 -0.04 3.65 3.98 1x9nA1 GLY 284 H -0.07 0.75 0.41 -0.55 8.43 8.98 1x9nA1 GLY 284 HA2 -0.01 0.02 0.49 -0.51 4.01 4.00 1x9nA1 GLY 284 HA3 -0.06 -0.04 0.45 -0.51 4.01 3.85 1x9nA1 GLN 285 H 0.12 0.52 -0.62 -0.55 8.47 7.94 1x9nA1 GLN 285 HA 0.02 0.08 0.74 -0.75 4.36 4.46 1x9nA1 GLN 285 HB2 0.05 -0.10 0.12 -0.04 2.15 2.18 1x9nA1 GLN 285 HB3 0.08 0.07 -0.04 -0.04 2.02 2.09 1x9nA1 GLN 285 HG2 0.46 0.27 0.04 -0.04 2.40 3.14 1x9nA1 GLN 285 HG3 0.15 0.09 -0.52 -0.04 2.39 2.07 1x9nA1 GLN 285 HE21 0.09 -0.00 0.07 -0.04 6.97 7.09 1x9nA1 GLN 285 HE22 0.06 0.25 0.03 -0.04 7.69 7.99 1x9nA1 LYS 286 H -0.02 0.10 0.12 -0.55 8.42 8.06 1x9nA1 LYS 286 HA -0.12 0.09 0.33 -0.75 4.32 3.86 1x9nA1 LYS 286 HB2 -0.05 0.04 0.10 -0.04 1.87 1.92 1x9nA1 LYS 286 HB3 -0.09 -0.02 0.04 -0.04 1.79 1.68 1x9nA1 LYS 286 HG2 -0.07 -0.04 -0.02 -0.04 1.46 1.28 1x9nA1 LYS 286 HG3 -0.13 -0.03 -0.08 -0.04 1.46 1.18 1x9nA1 LYS 286 HD2 -0.07 -0.06 -0.01 -0.04 1.69 1.51 1x9nA1 LYS 286 HD3 -0.07 0.10 -0.03 -0.04 1.68 1.63 1x9nA1 LYS 286 HE2 -0.03 0.02 -0.04 -0.04 2.99 2.90 1x9nA1 LYS 286 HE3 -0.03 0.07 -0.03 -0.04 2.99 2.96 1x9nA1 VAL 287 H -0.37 0.14 0.17 -0.55 8.24 7.63 1x9nA1 VAL 287 HA -1.37 0.17 0.37 -0.75 4.13 2.55 1x9nA1 VAL 287 HB -0.42 -0.17 0.10 -0.04 2.12 1.59 1x9nA1 VAL 287 HG13 -0.84 0.02 -0.17 -0.04 0.97 -0.06 1x9nA1 VAL 287 HG23 -0.64 0.04 0.02 -0.04 0.95 0.33 1x9nA1 PRO 288 HA -0.12 0.12 0.75 -0.51 4.44 4.67 1x9nA1 PRO 288 HB2 -0.06 -0.23 0.05 -0.04 2.28 2.01 1x9nA1 PRO 288 HB3 -0.05 0.18 0.14 -0.04 2.02 2.24 1x9nA1 PRO 288 HG2 -0.13 -0.08 0.12 -0.04 2.03 1.90 1x9nA1 PRO 288 HG3 0.01 0.22 0.10 -0.04 2.03 2.31 1x9nA1 PRO 288 HD2 -1.04 0.08 0.20 -0.04 3.68 2.89 1x9nA1 PRO 288 HD3 -0.49 0.37 0.26 -0.04 3.65 3.75 1x9nA1 TYR 289 H 0.03 0.53 0.18 -0.55 8.29 8.48 1x9nA1 TYR 289 HA -0.18 0.06 0.36 -0.75 4.56 4.05 1x9nA1 TYR 289 HB2 -0.12 0.04 -0.43 -0.04 3.06 2.51 1x9nA1 TYR 289 HB3 -0.07 0.03 -0.09 -0.04 2.98 2.81 1x9nA1 TYR 289 HD2 -0.07 -0.03 -0.12 -0.04 7.15 6.88 1x9nA1 TYR 289 HE2 0.05 0.05 -0.06 -0.04 6.85 6.84 1x9nA1 LEU 290 H 0.04 0.23 -0.23 -0.55 8.37 7.86 1x9nA1 LEU 290 HA 0.04 -0.03 0.26 -0.75 4.35 3.88 1x9nA1 LEU 290 HB2 0.08 0.02 0.10 -0.04 1.64 1.80 1x9nA1 LEU 290 HB3 0.06 0.08 -0.07 -0.04 1.64 1.66 1x9nA1 LEU 290 HG 0.18 0.03 -0.01 -0.04 1.64 1.80 1x9nA1 LEU 290 HD13 0.14 0.04 -0.36 -0.04 0.93 0.72 1x9nA1 LEU 290 HD23 0.18 -0.04 0.07 -0.04 0.89 1.06 1x9nA1 ALA 291 H -0.10 0.20 -0.40 -0.55 8.40 7.55 1x9nA1 ALA 291 HA 0.11 0.15 0.52 -0.75 4.34 4.37 1x9nA1 ALA 291 HB3 -0.21 0.05 0.07 -0.04 1.41 1.29 1x9nA1 VAL 292 H -0.36 0.25 -0.14 -0.55 8.24 7.45 1x9nA1 VAL 292 HA -0.39 0.04 0.32 -0.75 4.13 3.35 1x9nA1 VAL 292 HB -0.95 0.09 0.11 -0.04 2.12 1.33 1x9nA1 VAL 292 HG13 -1.03 -0.00 -0.11 -0.04 0.97 -0.21 1x9nA1 VAL 292 HG23 -0.32 0.01 -0.02 -0.04 0.95 0.58 1x9nA1 ALA 293 H -0.53 0.43 -0.25 -0.55 8.40 7.51 1x9nA1 ALA 293 HA -0.95 0.08 0.50 -0.75 4.34 3.22 1x9nA1 ALA 293 HB3 -0.07 -0.00 -0.04 -0.04 1.41 1.25 1x9nA1 ARG 294 H -0.10 0.60 -0.05 -0.55 8.46 8.36 1x9nA1 ARG 294 HA 0.02 -0.02 0.40 -0.75 4.34 3.98 1x9nA1 ARG 294 HB2 0.08 0.11 0.21 -0.04 1.90 2.26 1x9nA1 ARG 294 HB3 0.13 0.03 0.08 -0.04 1.80 2.00 1x9nA1 ARG 294 HG2 0.02 0.56 0.07 -0.04 1.67 2.28 1x9nA1 ARG 294 HG3 0.00 -0.15 0.11 -0.04 1.67 1.59 1x9nA1 ARG 294 HD2 0.06 -0.09 0.09 -0.04 3.22 3.24 1x9nA1 ARG 294 HD3 0.02 0.27 -0.03 -0.04 3.22 3.44 1x9nA1 THR 295 H -0.11 0.41 -0.38 -0.55 8.28 7.65 1x9nA1 THR 295 HA -0.09 0.02 0.37 -0.75 4.39 3.95 1x9nA1 THR 295 HB -0.17 0.12 0.09 -0.04 4.32 4.31 1x9nA1 THR 295 HG23 -0.00 -0.01 -0.18 -0.04 1.22 0.98 1x9nA1 PHE 296 H -0.21 0.48 -0.08 -0.55 8.34 7.98 1x9nA1 PHE 296 HA -0.18 -0.01 0.40 -0.75 4.62 4.08 1x9nA1 PHE 296 HB2 -1.00 0.13 0.21 -0.04 3.15 2.45 1x9nA1 PHE 296 HB3 -0.77 -0.02 -0.06 -0.04 3.06 2.16 1x9nA1 PHE 296 HD2 -0.47 -0.08 -0.01 -0.04 7.28 6.67 1x9nA1 PHE 296 HE2 -0.05 -0.03 -0.06 -0.04 7.38 7.19 1x9nA1 PHE 296 HZ -0.05 -0.01 -0.37 -0.04 7.32 6.86 1x9nA1 GLU 297 H -0.06 0.68 -0.22 -0.55 8.60 8.45 1x9nA1 GLU 297 HA 0.26 -0.00 0.46 -0.75 4.29 4.26 1x9nA1 GLU 297 HB2 0.12 0.10 0.14 -0.04 2.09 2.41 1x9nA1 GLU 297 HB3 0.07 0.10 0.02 -0.04 1.99 2.13 1x9nA1 GLU 297 HG2 0.14 -0.01 -0.01 -0.04 2.34 2.42 1x9nA1 GLU 297 HG3 0.36 -0.05 0.01 -0.04 2.34 2.61 1x9nA1 LYS 298 H -0.01 0.49 -0.15 -0.55 8.42 8.20 1x9nA1 LYS 298 HA -0.01 0.00 0.33 -0.75 4.32 3.90 1x9nA1 LYS 298 HB2 -0.07 0.11 0.09 -0.04 1.87 1.96 1x9nA1 LYS 298 HB3 -0.07 -0.08 -0.03 -0.04 1.79 1.57 1x9nA1 LYS 298 HG2 -0.06 0.28 0.11 -0.04 1.46 1.76 1x9nA1 LYS 298 HG3 -0.14 -0.14 -0.02 -0.04 1.46 1.12 1x9nA1 LYS 298 HD2 -0.06 -0.05 -0.02 -0.04 1.69 1.53 1x9nA1 LYS 298 HD3 -0.03 -0.01 -0.05 -0.04 1.68 1.55 1x9nA1 LYS 298 HE2 -0.07 0.15 0.01 -0.04 2.99 3.03 1x9nA1 LYS 298 HE3 -0.08 -0.11 -0.04 -0.04 2.99 2.73 1x9nA1 ILE 299 H 0.01 0.45 -0.28 -0.55 8.25 7.88 1x9nA1 ILE 299 HA -0.02 0.01 0.41 -0.75 4.18 3.82 1x9nA1 ILE 299 HB 0.00 0.09 0.14 -0.04 1.89 2.08 1x9nA1 ILE 299 HG12 -0.02 -0.03 -0.15 -0.04 1.49 1.24 1x9nA1 ILE 299 HG13 -0.02 -0.01 -0.16 -0.04 1.21 0.98 1x9nA1 ILE 299 HG23 -0.04 0.01 -0.23 -0.04 0.93 0.64 1x9nA1 ILE 299 HD13 0.04 -0.03 -0.22 -0.04 0.88 0.62 1x9nA1 GLU 300 H 0.03 0.53 0.01 -0.55 8.60 8.62 1x9nA1 GLU 300 HA 0.01 0.14 0.47 -0.75 4.29 4.16 1x9nA1 GLU 300 HB2 0.11 0.06 0.14 -0.04 2.09 2.36 1x9nA1 GLU 300 HB3 0.06 -0.09 0.07 -0.04 1.99 1.99 1x9nA1 GLU 300 HG2 0.03 0.13 0.12 -0.04 2.34 2.57 1x9nA1 GLU 300 HG3 0.04 0.06 0.14 -0.04 2.34 2.54 1x9nA1 GLU 301 H 0.02 0.27 -0.66 -0.55 8.60 7.69 1x9nA1 GLU 301 HA 0.02 -0.04 0.38 -0.75 4.29 3.89 1x9nA1 GLU 301 HB2 0.01 0.12 0.12 -0.04 2.09 2.30 1x9nA1 GLU 301 HB3 -0.00 -0.06 -0.02 -0.04 1.99 1.86 1x9nA1 GLU 301 HG2 0.00 -0.09 0.04 -0.04 2.34 2.25 1x9nA1 GLU 301 HG3 0.01 -0.04 0.06 -0.04 2.34 2.34 1x9nA1 VAL 302 H -0.00 0.51 -0.78 -0.55 8.24 7.42 1x9nA1 VAL 302 HA -0.01 0.05 0.88 -0.75 4.13 4.30 1x9nA1 VAL 302 HB -0.02 0.23 0.01 -0.04 2.12 2.30 1x9nA1 VAL 302 HG13 -0.02 -0.12 -0.20 -0.04 0.97 0.59 1x9nA1 VAL 302 HG23 -0.01 -0.04 -0.08 -0.04 0.95 0.77 1x9nA1 SER 303 H -0.01 -0.03 0.18 -0.55 8.46 8.06 1x9nA1 SER 303 HA -0.01 0.28 0.88 -0.75 4.49 4.88 1x9nA1 SER 303 HB2 -0.01 0.03 0.10 -0.04 3.95 4.03 1x9nA1 SER 303 HB3 -0.01 -0.09 0.06 -0.04 3.93 3.85 1x9nA1 ALA 304 H -0.01 0.02 0.13 -0.55 8.40 7.99 1x9nA1 ALA 304 HA -0.02 -0.00 0.47 -0.75 4.34 4.04 1x9nA1 ALA 304 HB3 -0.02 0.00 0.14 -0.04 1.41 1.50 1x9nA1 ARG 305 H -0.02 0.11 0.27 -0.55 8.46 8.27 1x9nA1 ARG 305 HA -0.03 0.21 0.41 -0.75 4.34 4.18 1x9nA1 ARG 305 HB2 -0.02 -0.06 0.22 -0.04 1.90 2.00 1x9nA1 ARG 305 HB3 -0.02 -0.01 -0.02 -0.04 1.80 1.70 1x9nA1 ARG 305 HG2 -0.03 0.05 0.11 -0.04 1.67 1.76 1x9nA1 ARG 305 HG3 -0.02 0.08 0.11 -0.04 1.67 1.80 1x9nA1 ARG 305 HD2 -0.03 -0.06 0.03 -0.04 3.22 3.13 1x9nA1 ARG 305 HD3 -0.02 0.00 0.06 -0.04 3.22 3.22 1x9nA1 LEU 306 H -0.02 -0.05 -0.15 -0.55 8.37 7.60 1x9nA1 LEU 306 HA -0.03 0.11 0.34 -0.75 4.35 4.02 1x9nA1 LEU 306 HB2 -0.02 -0.10 0.05 -0.04 1.64 1.53 1x9nA1 LEU 306 HB3 -0.02 0.05 -0.12 -0.04 1.64 1.51 1x9nA1 LEU 306 HG -0.02 -0.04 0.02 -0.04 1.64 1.56 1x9nA1 LEU 306 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.86 1x9nA1 LEU 306 HD23 -0.03 0.02 -0.03 -0.04 0.89 0.82 1x9nA1 ARG 307 H -0.02 -0.03 -0.39 -0.55 8.46 7.47 1x9nA1 ARG 307 HA -0.03 0.06 0.34 -0.75 4.34 3.95 1x9nA1 ARG 307 HB2 -0.02 -0.11 0.06 -0.04 1.90 1.78 1x9nA1 ARG 307 HB3 -0.02 0.15 0.08 -0.04 1.80 1.97 1x9nA1 ARG 307 HG2 -0.02 -0.03 0.04 -0.04 1.67 1.62 1x9nA1 ARG 307 HG3 -0.03 0.08 0.05 -0.04 1.67 1.73 1x9nA1 ARG 307 HD2 -0.03 -0.07 0.03 -0.04 3.22 3.12 1x9nA1 ARG 307 HD3 -0.03 0.02 0.02 -0.04 3.22 3.19 1x9nA1 VAL 309 HA -0.04 -0.10 0.29 -0.75 4.13 3.52 1x9nA1 VAL 309 HB -0.04 0.05 0.04 -0.04 2.12 2.13 1x9nA1 VAL 309 HG13 -0.05 -0.01 -0.22 -0.04 0.97 0.64 1x9nA1 VAL 309 HG23 -0.04 0.04 0.06 -0.04 0.95 0.97 1x9nA1 GLU 310 H -0.04 0.53 -1.09 -0.55 8.60 7.46 1x9nA1 GLU 310 HA -0.04 -0.04 0.37 -0.75 4.29 3.82 1x9nA1 GLU 310 HB2 -0.03 -0.08 0.07 -0.04 2.09 2.01 1x9nA1 GLU 310 HB3 -0.04 0.23 0.17 -0.04 1.99 2.31 1x9nA1 GLU 310 HG2 -0.05 0.01 -0.06 -0.04 2.34 2.21 1x9nA1 GLU 310 HG3 -0.06 0.01 -0.38 -0.04 2.34 1.86 1x9nA1 THR 311 H -0.06 0.59 0.22 -0.55 8.28 8.48 1x9nA1 THR 311 HA -0.15 0.32 0.60 -0.75 4.39 4.41 1x9nA1 THR 311 HB -0.06 -0.08 -0.08 -0.04 4.32 4.06 1x9nA1 THR 311 HG23 -0.11 0.01 -0.41 -0.04 1.22 0.66 1x9nA1 LEU 312 H -0.05 0.18 -0.23 -0.55 8.37 7.73 1x9nA1 LEU 312 HA -0.02 -0.02 0.39 -0.75 4.35 3.95 1x9nA1 LEU 312 HB2 -0.01 0.01 0.01 -0.04 1.64 1.61 1x9nA1 LEU 312 HB3 -0.03 0.14 0.06 -0.04 1.64 1.78 1x9nA1 LEU 312 HG -0.02 -0.01 -0.21 -0.04 1.64 1.36 1x9nA1 LEU 312 HD13 0.04 -0.02 -0.02 -0.04 0.93 0.89 1x9nA1 LEU 312 HD23 -0.02 0.01 -0.08 -0.04 0.89 0.76 1x9nA1 SER 313 H -0.05 0.86 -0.12 -0.55 8.46 8.61 1x9nA1 SER 313 HA -0.02 0.01 0.43 -0.75 4.49 4.14 1x9nA1 SER 313 HB2 -0.04 0.01 0.12 -0.04 3.95 3.99 1x9nA1 SER 313 HB3 -0.05 0.23 0.16 -0.04 3.93 4.23 1x9nA1 ASN 314 H -0.12 0.49 -0.35 -0.55 8.53 7.99 1x9nA1 ASN 314 HA -0.07 -0.00 0.36 -0.75 4.76 4.29 1x9nA1 ASN 314 HB2 -0.42 0.27 0.27 -0.04 2.88 2.95 1x9nA1 ASN 314 HB3 -1.45 -0.14 -0.03 -0.04 2.79 1.13 1x9nA1 ASN 314 HD21 -0.17 -0.13 -0.09 -0.04 7.03 6.60 1x9nA1 ASN 314 HD22 -0.36 0.70 0.15 -0.04 7.74 8.19 1x9nA1 LEU 315 H -0.03 0.46 -0.06 -0.55 8.37 8.20 1x9nA1 LEU 315 HA 0.29 0.02 0.44 -0.75 4.35 4.34 1x9nA1 LEU 315 HB2 0.17 -0.01 0.05 -0.04 1.64 1.81 1x9nA1 LEU 315 HB3 0.04 0.15 0.15 -0.04 1.64 1.95 1x9nA1 LEU 315 HG 0.04 -0.01 -0.33 -0.04 1.64 1.30 1x9nA1 LEU 315 HD13 0.12 -0.02 -0.08 -0.04 0.93 0.90 1x9nA1 LEU 315 HD23 -0.07 -0.01 -0.08 -0.04 0.89 0.69 1x9nA1 LEU 316 H 0.03 0.60 -0.14 -0.55 8.37 8.32 1x9nA1 LEU 316 HA 0.05 -0.08 0.30 -0.75 4.35 3.86 1x9nA1 LEU 316 HB2 0.01 0.20 0.16 -0.04 1.64 1.96 1x9nA1 LEU 316 HB3 0.01 -0.04 -0.04 -0.04 1.64 1.53 1x9nA1 LEU 316 HG -0.01 0.17 -0.15 -0.04 1.64 1.61 1x9nA1 LEU 316 HD13 -0.04 0.01 -0.30 -0.04 0.93 0.56 1x9nA1 LEU 316 HD23 -0.02 -0.04 -0.10 -0.04 0.89 0.69 1x9nA1 ARG 317 H 0.08 0.77 -0.07 -0.55 8.46 8.69 1x9nA1 ARG 317 HA 0.08 0.05 0.39 -0.75 4.34 4.11 1x9nA1 ARG 317 HB2 0.17 0.05 0.09 -0.04 1.90 2.18 1x9nA1 ARG 317 HB3 0.11 -0.01 0.07 -0.04 1.80 1.93 1x9nA1 ARG 317 HG2 0.06 0.09 0.17 -0.04 1.67 1.95 1x9nA1 ARG 317 HG3 0.05 0.18 0.15 -0.04 1.67 2.01 1x9nA1 ARG 317 HD2 0.05 -0.08 -0.11 -0.04 3.22 3.04 1x9nA1 ARG 317 HD3 0.11 -0.01 -0.11 -0.04 3.22 3.17 1x9nA1 SER 318 H 0.22 0.45 -0.31 -0.55 8.46 8.27 1x9nA1 SER 318 HA 0.08 0.03 0.56 -0.75 4.49 4.41 1x9nA1 SER 318 HB2 0.31 0.10 0.16 -0.04 3.95 4.48 1x9nA1 SER 318 HB3 -0.23 -0.10 0.01 -0.04 3.93 3.57 1x9nA1 VAL 319 H 0.27 0.66 -0.06 -0.55 8.24 8.55 1x9nA1 VAL 319 HA 0.40 -0.04 0.39 -0.75 4.13 4.13 1x9nA1 VAL 319 HB 0.09 0.16 0.10 -0.04 2.12 2.43 1x9nA1 VAL 319 HG13 0.01 -0.02 -0.29 -0.04 0.97 0.63 1x9nA1 VAL 319 HG23 0.03 0.03 -0.10 -0.04 0.95 0.88 1x9nA1 VAL 320 H 0.11 0.68 -0.13 -0.55 8.24 8.35 1x9nA1 VAL 320 HA 0.07 -0.08 0.37 -0.75 4.13 3.73 1x9nA1 VAL 320 HB 0.07 0.10 0.16 -0.04 2.12 2.41 1x9nA1 VAL 320 HG13 0.05 0.04 -0.20 -0.04 0.97 0.83 1x9nA1 VAL 320 HG23 0.04 -0.02 -0.02 -0.04 0.95 0.90 1x9nA1 ALA 321 H 0.10 0.59 -0.02 -0.55 8.40 8.52 1x9nA1 ALA 321 HA 0.10 0.01 0.32 -0.75 4.34 4.02 1x9nA1 ALA 321 HB3 0.08 -0.01 0.11 -0.04 1.41 1.55 1x9nA1 LEU 322 H 0.17 0.58 -0.39 -0.55 8.37 8.18 1x9nA1 LEU 322 HA 0.09 0.05 0.57 -0.75 4.35 4.31 1x9nA1 LEU 322 HB2 0.26 0.31 0.06 -0.04 1.64 2.23 1x9nA1 LEU 322 HB3 0.25 -0.11 -0.14 -0.04 1.64 1.59 1x9nA1 LEU 322 HG -0.31 0.03 -0.05 -0.04 1.64 1.27 1x9nA1 LEU 322 HD13 -1.06 -0.03 -0.26 -0.04 0.93 -0.46 1x9nA1 LEU 322 HD23 0.11 -0.04 -0.10 -0.04 0.89 0.82 1x9nA1 SER 323 H 0.18 0.76 -0.04 -0.55 8.46 8.81 1x9nA1 SER 323 HA 0.09 0.09 0.85 -0.75 4.49 4.76 1x9nA1 SER 323 HB2 0.16 -0.10 0.09 -0.04 3.95 4.06 1x9nA1 SER 323 HB3 0.04 -0.12 0.12 -0.04 3.93 3.92 1x9nA1 PRO 324 HA 0.04 0.03 0.20 -0.51 4.44 4.21 1x9nA1 PRO 324 HB2 0.02 -0.00 0.07 -0.04 2.28 2.33 1x9nA1 PRO 324 HB3 0.03 -0.02 0.10 -0.04 2.02 2.09 1x9nA1 PRO 324 HG2 0.03 -0.02 0.08 -0.04 2.03 2.09 1x9nA1 PRO 324 HG3 0.05 0.31 0.17 -0.04 2.03 2.52 1x9nA1 PRO 324 HD2 0.04 0.04 0.11 -0.04 3.68 3.83 1x9nA1 PRO 324 HD3 0.07 0.24 -0.11 -0.04 3.65 3.81 1x9nA1 PRO 325 HA 0.00 0.05 0.47 -0.51 4.44 4.46 1x9nA1 PRO 325 HB2 -0.01 0.02 -0.07 -0.04 2.28 2.18 1x9nA1 PRO 325 HB3 0.00 0.01 0.10 -0.04 2.02 2.09 1x9nA1 PRO 325 HG2 0.00 0.06 0.00 -0.04 2.03 2.06 1x9nA1 PRO 325 HG3 0.01 0.04 0.04 -0.04 2.03 2.08 1x9nA1 PRO 325 HD2 0.02 0.10 -0.51 -0.04 3.68 3.25 1x9nA1 PRO 325 HD3 0.02 0.17 0.09 -0.04 3.65 3.89 1x9nA1 ASP 326 H -0.02 0.82 -0.24 -0.55 8.40 8.41 1x9nA1 ASP 326 HA -0.06 0.09 0.76 -0.75 4.63 4.67 1x9nA1 ASP 326 HB2 -0.09 0.36 0.14 -0.04 2.71 3.08 1x9nA1 ASP 326 HB3 -0.16 -0.12 0.04 -0.04 2.70 2.43 1x9nA1 LEU 327 H -0.02 0.61 -0.15 -0.55 8.37 8.26 1x9nA1 LEU 327 HA -0.05 -0.01 0.20 -0.75 4.35 3.74 1x9nA1 LEU 327 HB2 -0.00 0.10 0.05 -0.04 1.64 1.75 1x9nA1 LEU 327 HB3 -0.03 0.03 0.08 -0.04 1.64 1.68 1x9nA1 LEU 327 HG -0.05 -0.06 -0.18 -0.04 1.64 1.30 1x9nA1 LEU 327 HD13 -0.02 -0.01 -0.01 -0.04 0.93 0.85 1x9nA1 LEU 327 HD23 -0.01 0.02 -0.04 -0.04 0.89 0.81 1x9nA1 LEU 328 H -0.05 0.21 -0.29 -0.55 8.37 7.69 1x9nA1 LEU 328 HA -0.17 0.00 0.26 -0.75 4.35 3.68 1x9nA1 LEU 328 HB2 -0.03 0.04 0.03 -0.04 1.64 1.64 1x9nA1 LEU 328 HB3 -0.02 0.09 0.01 -0.04 1.64 1.68 1x9nA1 LEU 328 HG 0.11 -0.01 -0.15 -0.04 1.64 1.55 1x9nA1 LEU 328 HD13 -0.21 -0.05 -0.15 -0.04 0.93 0.48 1x9nA1 LEU 328 HD23 0.06 0.01 -0.07 -0.04 0.89 0.85 1x9nA1 PRO 329 HA -0.67 0.04 0.43 -0.51 4.44 3.73 1x9nA1 PRO 329 HB2 -0.11 0.03 -0.04 -0.04 2.28 2.11 1x9nA1 PRO 329 HB3 -0.09 -0.01 0.03 -0.04 2.02 1.92 1x9nA1 PRO 329 HG2 -0.05 0.01 0.13 -0.04 2.03 2.09 1x9nA1 PRO 329 HG3 0.00 0.04 0.08 -0.04 2.03 2.11 1x9nA1 PRO 329 HD2 -0.07 0.00 -0.43 -0.04 3.68 3.14 1x9nA1 PRO 329 HD3 -0.04 0.12 0.05 -0.04 3.65 3.74 1x9nA1 VAL 330 H -0.13 0.77 -0.21 -0.55 8.24 8.13 1x9nA1 VAL 330 HA -0.10 -0.06 0.26 -0.75 4.13 3.47 1x9nA1 VAL 330 HB -0.09 0.13 0.02 -0.04 2.12 2.13 1x9nA1 VAL 330 HG13 -0.11 -0.03 -0.10 -0.04 0.97 0.69 1x9nA1 VAL 330 HG23 -0.15 0.10 -0.08 -0.04 0.95 0.77 1x9nA1 LEU 331 H -0.14 0.79 -0.11 -0.55 8.37 8.36 1x9nA1 LEU 331 HA -0.08 -0.02 0.32 -0.75 4.35 3.82 1x9nA1 LEU 331 HB2 -0.29 0.10 0.13 -0.04 1.64 1.54 1x9nA1 LEU 331 HB3 -0.21 -0.09 -0.06 -0.04 1.64 1.24 1x9nA1 LEU 331 HG -0.11 0.19 -0.02 -0.04 1.64 1.66 1x9nA1 LEU 331 HD13 -0.14 -0.03 -0.12 -0.04 0.93 0.59 1x9nA1 LEU 331 HD23 -0.09 -0.02 -0.07 -0.04 0.89 0.66 1x9nA1 TYR 332 H -0.21 0.65 -0.08 -0.55 8.29 8.09 1x9nA1 TYR 332 HA 0.03 -0.06 0.23 -0.75 4.56 4.01 1x9nA1 TYR 332 HB2 -0.73 0.05 0.14 -0.04 3.06 2.48 1x9nA1 TYR 332 HB3 -0.01 0.17 0.00 -0.04 2.98 3.10 1x9nA1 TYR 332 HD2 -0.16 -0.02 -0.14 -0.04 7.15 6.79 1x9nA1 TYR 332 HE2 0.09 0.01 -0.15 -0.04 6.85 6.76 1x9nA1 LEU 333 H 0.01 0.70 -0.17 -0.55 8.37 8.36 1x9nA1 LEU 333 HA 0.28 -0.02 0.42 -0.75 4.35 4.28 1x9nA1 LEU 333 HB2 0.05 0.15 0.16 -0.04 1.64 1.96 1x9nA1 LEU 333 HB3 0.20 -0.07 -0.02 -0.04 1.64 1.71 1x9nA1 LEU 333 HG 0.02 0.22 -0.01 -0.04 1.64 1.83 1x9nA1 LEU 333 HD13 0.07 0.01 -0.04 -0.04 0.93 0.92 1x9nA1 LEU 333 HD23 0.22 -0.03 -0.05 -0.04 0.89 0.98 1x9nA1 SER 334 H 0.13 0.61 -0.02 -0.55 8.46 8.64 1x9nA1 SER 334 HA 0.25 -0.01 0.39 -0.75 4.49 4.36 1x9nA1 SER 334 HB2 0.05 -0.01 -0.07 -0.04 3.95 3.87 1x9nA1 SER 334 HB3 0.19 -0.07 0.06 -0.04 3.93 4.07 1x9nA1 LEU 335 H 0.10 0.49 -0.40 -0.55 8.37 8.01 1x9nA1 LEU 335 HA 0.02 -0.01 0.54 -0.75 4.35 4.15 1x9nA1 LEU 335 HB2 0.16 0.14 0.05 -0.04 1.64 1.94 1x9nA1 LEU 335 HB3 0.34 -0.07 -0.07 -0.04 1.64 1.80 1x9nA1 LEU 335 HG -0.01 0.04 -0.14 -0.04 1.64 1.48 1x9nA1 LEU 335 HD13 0.14 -0.03 -0.07 -0.04 0.93 0.93 1x9nA1 LEU 335 HD23 0.00 -0.03 -0.21 -0.04 0.89 0.61 1x9nA1 ASN 336 H 0.11 0.43 -0.40 -0.55 8.53 8.12 1x9nA1 ASN 336 HA 0.14 0.04 0.37 -0.75 4.76 4.55 1x9nA1 ASN 336 HB2 -0.01 -0.01 -0.04 -0.04 2.88 2.78 1x9nA1 ASN 336 HB3 -0.13 0.02 0.27 -0.04 2.79 2.90 1x9nA1 ASN 336 HD21 0.00 0.25 0.20 -0.04 7.03 7.45 1x9nA1 ASN 336 HD22 -0.02 -0.16 0.03 -0.04 7.74 7.54 1x9nA1 HIS 337 H 0.28 0.47 0.01 -0.55 8.41 8.63 1x9nA1 HIS 337 HA 0.12 0.13 0.66 -0.75 4.63 4.79 1x9nA1 HIS 337 HB2 0.32 -0.04 -0.06 -0.04 3.26 3.44 1x9nA1 HIS 337 HB3 0.16 -0.06 0.01 -0.04 3.20 3.27 1x9nA1 HIS 337 HD2 0.08 -0.06 0.13 -0.04 6.97 7.08 1x9nA1 HIS 337 HE1 0.08 -0.12 0.03 -0.04 7.75 7.68 1x9nA1 LEU 338 H 0.14 0.18 0.08 -0.55 8.37 8.23 1x9nA1 LEU 338 HA 0.08 0.10 0.36 -0.75 4.35 4.14 1x9nA1 LEU 338 HB2 -0.03 0.01 -0.10 -0.04 1.64 1.49 1x9nA1 LEU 338 HB3 -0.12 0.02 -0.02 -0.04 1.64 1.48 1x9nA1 LEU 338 HG 0.04 0.01 -0.03 -0.04 1.64 1.62 1x9nA1 LEU 338 HD13 -0.03 -0.01 -0.38 -0.04 0.93 0.47 1x9nA1 LEU 338 HD23 0.01 0.00 -0.22 -0.04 0.89 0.63 1x9nA1 GLY 339 H -0.05 0.15 -0.19 -0.55 8.43 7.80 1x9nA1 GLY 339 HA2 -0.89 0.01 0.21 -0.51 4.01 2.84 1x9nA1 GLY 339 HA3 -0.15 0.15 0.45 -0.51 4.01 3.94 1x9nA1 PRO 340 HA 0.11 0.15 0.51 -0.51 4.44 4.70 1x9nA1 PRO 340 HB2 0.04 -0.03 -0.00 -0.04 2.28 2.25 1x9nA1 PRO 340 HB3 0.05 0.09 0.10 -0.04 2.02 2.22 1x9nA1 PRO 340 HG2 0.08 0.11 0.05 -0.04 2.03 2.23 1x9nA1 PRO 340 HG3 0.16 -0.13 0.07 -0.04 2.03 2.10 1x9nA1 PRO 340 HD2 0.04 0.16 0.14 -0.04 3.68 3.98 1x9nA1 PRO 340 HD3 0.10 0.13 0.20 -0.04 3.65 4.03 1x9nA1 PRO 341 HA 0.01 0.05 0.38 -0.51 4.44 4.37 1x9nA1 PRO 341 HB2 0.02 0.08 -0.11 -0.04 2.28 2.24 1x9nA1 PRO 341 HB3 -0.01 0.06 0.17 -0.04 2.02 2.20 1x9nA1 PRO 341 HG2 -0.03 0.01 0.16 -0.04 2.03 2.13 1x9nA1 PRO 341 HG3 -0.03 0.13 0.13 -0.04 2.03 2.22 1x9nA1 PRO 341 HD2 0.02 0.07 0.32 -0.04 3.68 4.05 1x9nA1 PRO 341 HD3 0.03 0.14 0.27 -0.04 3.65 4.05 1x9nA1 GLN 342 H 0.03 0.16 -0.12 -0.55 8.47 7.99 1x9nA1 GLN 342 HA 0.10 -0.03 0.45 -0.75 4.36 4.13 1x9nA1 GLN 342 HB2 0.13 -0.02 0.09 -0.04 2.15 2.31 1x9nA1 GLN 342 HB3 0.30 0.06 0.16 -0.04 2.02 2.49 1x9nA1 GLN 342 HG2 -0.05 0.02 0.08 -0.04 2.40 2.41 1x9nA1 GLN 342 HG3 -0.03 0.14 0.15 -0.04 2.39 2.62 1x9nA1 GLN 342 HE21 0.02 -0.08 -0.12 -0.04 6.97 6.75 1x9nA1 GLN 342 HE22 0.03 0.06 -0.18 -0.04 7.69 7.55 1x9nA1 GLN 343 H 0.03 0.39 -0.62 -0.55 8.47 7.73 1x9nA1 GLN 343 HA 0.02 0.15 0.79 -0.75 4.36 4.56 1x9nA1 GLN 343 HB2 0.02 0.19 0.02 -0.04 2.15 2.34 1x9nA1 GLN 343 HB3 0.01 -0.03 -0.03 -0.04 2.02 1.93 1x9nA1 GLN 343 HG2 0.02 0.03 0.01 -0.04 2.40 2.42 1x9nA1 GLN 343 HG3 0.03 -0.06 -0.09 -0.04 2.39 2.23 1x9nA1 GLN 343 HE21 0.05 -0.02 -0.00 -0.04 6.97 6.96 1x9nA1 GLN 343 HE22 0.04 0.00 -0.02 -0.04 7.69 7.66 1x9nA1 GLY 344 H 0.03 0.47 -0.09 -0.55 8.43 8.29 1x9nA1 GLY 344 HA2 0.02 0.05 0.34 -0.51 4.01 3.92 1x9nA1 GLY 344 HA3 0.02 -0.03 0.30 -0.51 4.01 3.78 1x9nA1 LEU 345 H 0.00 0.03 -0.18 -0.55 8.37 7.68 1x9nA1 LEU 345 HA -0.01 0.19 0.66 -0.75 4.35 4.44 1x9nA1 LEU 345 HB2 -0.02 -0.02 -0.09 -0.04 1.64 1.46 1x9nA1 LEU 345 HB3 -0.02 -0.12 -0.15 -0.04 1.64 1.31 1x9nA1 LEU 345 HG -0.05 -0.01 -0.12 -0.04 1.64 1.42 1x9nA1 LEU 345 HD13 -0.03 0.03 -0.06 -0.04 0.93 0.82 1x9nA1 LEU 345 HD23 -0.10 -0.01 -0.08 -0.04 0.89 0.67 1x9nA1 GLU 346 H -0.02 0.33 0.08 -0.55 8.60 8.45 1x9nA1 GLU 346 HA 0.00 0.09 0.87 -0.75 4.29 4.50 1x9nA1 GLU 346 HB2 -0.01 0.05 0.02 -0.04 2.09 2.11 1x9nA1 GLU 346 HB3 -0.00 -0.09 0.01 -0.04 1.99 1.87 1x9nA1 GLU 346 HG2 0.00 -0.00 -0.98 -0.04 2.34 1.32 1x9nA1 GLU 346 HG3 0.00 -0.01 -0.14 -0.04 2.34 2.15 1x9nA1 LEU 347 H -0.02 0.16 0.09 -0.55 8.37 8.05 1x9nA1 LEU 347 HA -0.06 0.07 0.35 -0.75 4.35 3.95 1x9nA1 LEU 347 HB2 -0.07 0.04 0.16 -0.04 1.64 1.72 1x9nA1 LEU 347 HB3 -0.06 0.01 0.14 -0.04 1.64 1.70 1x9nA1 LEU 347 HG -0.11 -0.10 -0.01 -0.04 1.64 1.38 1x9nA1 LEU 347 HD13 -0.22 0.01 0.02 -0.04 0.93 0.69 1x9nA1 LEU 347 HD23 -0.18 0.03 0.07 -0.04 0.89 0.78 1x9nA1 GLY 348 H -0.02 0.08 -0.10 -0.55 8.43 7.84 1x9nA1 GLY 348 HA2 -0.02 -0.05 0.21 -0.51 4.01 3.64 1x9nA1 GLY 348 HA3 -0.02 0.21 0.24 -0.51 4.01 3.93 1x9nA1 VAL 349 H -0.04 0.05 -0.84 -0.55 8.24 6.86 1x9nA1 VAL 349 HA -0.02 0.01 0.68 -0.75 4.13 4.05 1x9nA1 VAL 349 HB -0.05 0.08 -0.12 -0.04 2.12 2.00 1x9nA1 VAL 349 HG13 -0.01 0.04 -0.02 -0.04 0.97 0.94 1x9nA1 VAL 349 HG23 -0.07 -0.00 -0.06 -0.04 0.95 0.77 1x9nA1 GLY 350 H -0.01 -0.02 0.04 -0.55 8.43 7.90 1x9nA1 GLY 350 HA2 -0.01 0.35 0.78 -0.51 4.01 4.61 1x9nA1 GLY 350 HA3 -0.01 -0.04 0.34 -0.51 4.01 3.79 1x9nA1 ASP 351 H -0.01 0.20 0.09 -0.55 8.40 8.14 1x9nA1 ASP 351 HA -0.00 0.19 0.55 -0.75 4.63 4.62 1x9nA1 ASP 351 HB2 -0.01 0.00 0.18 -0.04 2.71 2.83 1x9nA1 ASP 351 HB3 -0.01 0.01 0.00 -0.04 2.70 2.66 1x9nA1 GLY 352 H -0.01 0.15 -0.02 -0.55 8.43 8.01 1x9nA1 GLY 352 HA2 -0.01 0.10 0.25 -0.51 4.01 3.84 1x9nA1 GLY 352 HA3 -0.01 0.09 0.25 -0.51 4.01 3.83 1x9nA1 VAL 353 H -0.00 0.01 -0.37 -0.55 8.24 7.33 1x9nA1 VAL 353 HA 0.00 0.06 0.42 -0.75 4.13 3.86 1x9nA1 VAL 353 HB -0.00 0.03 0.09 -0.04 2.12 2.20 1x9nA1 VAL 353 HG13 0.00 0.03 -0.09 -0.04 0.97 0.87 1x9nA1 VAL 353 HG23 -0.01 0.02 0.06 -0.04 0.95 0.98 1x9nA1 LEU 354 H 0.01 0.38 -0.20 -0.55 8.37 8.01 1x9nA1 LEU 354 HA 0.06 0.01 0.32 -0.75 4.35 3.98 1x9nA1 LEU 354 HB2 0.02 0.03 0.01 -0.04 1.64 1.66 1x9nA1 LEU 354 HB3 0.01 0.18 0.21 -0.04 1.64 2.00 1x9nA1 LEU 354 HG 0.04 -0.02 -0.28 -0.04 1.64 1.33 1x9nA1 LEU 354 HD13 0.16 -0.03 -0.05 -0.04 0.93 0.97 1x9nA1 LEU 354 HD23 0.03 -0.01 -0.14 -0.04 0.89 0.73 1x9nA1 LEU 355 H 0.01 0.72 -0.23 -0.55 8.37 8.32 1x9nA1 LEU 355 HA -0.01 -0.00 0.21 -0.75 4.35 3.79 1x9nA1 LEU 355 HB2 -0.00 -0.06 0.09 -0.04 1.64 1.63 1x9nA1 LEU 355 HB3 -0.01 -0.02 -0.04 -0.04 1.64 1.53 1x9nA1 LEU 355 HG -0.01 -0.02 -0.06 -0.04 1.64 1.51 1x9nA1 LEU 355 HD13 -0.02 -0.01 -0.12 -0.04 0.93 0.74 1x9nA1 LEU 355 HD23 -0.01 0.01 -0.23 -0.04 0.89 0.62 1x9nA1 LYS 356 H 0.00 0.62 -0.02 -0.55 8.42 8.47 1x9nA1 LYS 356 HA -0.01 -0.08 0.40 -0.75 4.32 3.87 1x9nA1 LYS 356 HB2 0.01 0.00 -0.03 -0.04 1.87 1.81 1x9nA1 LYS 356 HB3 -0.00 -0.09 0.10 -0.04 1.79 1.76 1x9nA1 LYS 356 HG2 0.00 0.49 0.32 -0.04 1.46 2.23 1x9nA1 LYS 356 HG3 0.01 -0.04 0.11 -0.04 1.46 1.50 1x9nA1 LYS 356 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.61 1x9nA1 LYS 356 HD3 -0.00 -0.04 -0.00 -0.04 1.68 1.60 1x9nA1 LYS 356 HE2 0.00 -0.05 -0.13 -0.04 2.99 2.78 1x9nA1 LYS 356 HE3 -0.00 -0.02 -0.07 -0.04 2.99 2.86 1x9nA1 ALA 357 H 0.03 0.60 -0.06 -0.55 8.40 8.42 1x9nA1 ALA 357 HA 0.05 -0.04 0.43 -0.75 4.34 4.03 1x9nA1 ALA 357 HB3 0.14 0.04 0.09 -0.04 1.41 1.64 1x9nA1 VAL 358 H -0.01 0.65 -0.18 -0.55 8.24 8.15 1x9nA1 VAL 358 HA -0.35 0.01 0.26 -0.75 4.13 3.30 1x9nA1 VAL 358 HB -0.10 -0.00 0.05 -0.04 2.12 2.03 1x9nA1 VAL 358 HG13 -0.31 -0.01 -0.19 -0.04 0.97 0.42 1x9nA1 VAL 358 HG23 -0.07 0.14 -0.06 -0.04 0.95 0.92 1x9nA1 ALA 359 H -0.05 0.50 -0.03 -0.55 8.40 8.28 1x9nA1 ALA 359 HA -0.05 -0.06 0.18 -0.75 4.34 3.66 1x9nA1 ALA 359 HB3 -0.02 0.00 -0.12 -0.04 1.41 1.22 1x9nA1 GLN 360 H -0.02 0.62 -0.17 -0.55 8.47 8.36 1x9nA1 GLN 360 HA -0.01 -0.05 0.54 -0.75 4.36 4.09 1x9nA1 GLN 360 HB2 0.02 0.29 0.25 -0.04 2.15 2.67 1x9nA1 GLN 360 HB3 0.01 -0.07 0.04 -0.04 2.02 1.97 1x9nA1 GLN 360 HG2 0.00 -0.11 0.05 -0.04 2.40 2.30 1x9nA1 GLN 360 HG3 0.01 0.23 -0.04 -0.04 2.39 2.55 1x9nA1 GLN 360 HE21 0.01 -0.04 -0.04 -0.04 6.97 6.86 1x9nA1 GLN 360 HE22 0.01 -0.06 -0.06 -0.04 7.69 7.53 1x9nA1 ALA 361 H -0.02 0.55 0.09 -0.55 8.40 8.48 1x9nA1 ALA 361 HA 0.01 -0.01 0.38 -0.75 4.34 3.96 1x9nA1 ALA 361 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.45 1x9nA1 THR 362 H -0.07 0.42 -0.31 -0.55 8.28 7.77 1x9nA1 THR 362 HA -0.05 0.15 0.48 -0.75 4.39 4.22 1x9nA1 THR 362 HB -0.05 -0.07 -0.01 -0.04 4.32 4.14 1x9nA1 THR 362 HG23 -0.12 0.06 -0.09 -0.04 1.22 1.03 1x9nA1 GLY 363 H -0.02 0.47 -0.37 -0.55 8.43 7.96 1x9nA1 GLY 363 HA2 -0.01 0.01 0.37 -0.51 4.01 3.87 1x9nA1 GLY 363 HA3 -0.01 -0.02 0.55 -0.51 4.01 4.01 1x9nA1 ARG 364 H -0.03 0.56 -0.01 -0.55 8.46 8.43 1x9nA1 ARG 364 HA -0.02 0.14 0.72 -0.75 4.34 4.43 1x9nA1 ARG 364 HB2 -0.04 0.03 -0.05 -0.04 1.90 1.80 1x9nA1 ARG 364 HB3 -0.02 -0.19 0.05 -0.04 1.80 1.59 1x9nA1 ARG 364 HG2 -0.02 -0.07 -0.01 -0.04 1.67 1.54 1x9nA1 ARG 364 HG3 -0.02 0.27 -0.44 -0.04 1.67 1.43 1x9nA1 ARG 364 HD2 -0.03 0.13 -0.08 -0.04 3.22 3.20 1x9nA1 ARG 364 HD3 -0.04 0.00 -0.09 -0.04 3.22 3.05 1x9nA1 GLN 365 H -0.01 0.11 0.12 -0.55 8.47 8.14 1x9nA1 GLN 365 HA -0.01 0.28 0.96 -0.75 4.36 4.83 1x9nA1 GLN 365 HB2 -0.01 0.06 0.13 -0.04 2.15 2.29 1x9nA1 GLN 365 HB3 -0.01 -0.17 0.03 -0.04 2.02 1.84 1x9nA1 GLN 365 HG2 -0.00 0.01 0.02 -0.04 2.40 2.39 1x9nA1 GLN 365 HG3 -0.01 -0.03 0.08 -0.04 2.39 2.40 1x9nA1 GLN 365 HE21 -0.00 0.06 -0.06 -0.04 6.97 6.92 1x9nA1 GLN 365 HE22 -0.00 -0.04 -0.02 -0.04 7.69 7.59 1x9nA1 LEU 366 H -0.01 0.23 0.12 -0.55 8.37 8.17 1x9nA1 LEU 366 HA -0.01 0.10 0.20 -0.75 4.35 3.88 1x9nA1 LEU 366 HB2 -0.01 0.05 0.13 -0.04 1.64 1.78 1x9nA1 LEU 366 HB3 -0.01 -0.01 0.01 -0.04 1.64 1.59 1x9nA1 LEU 366 HG -0.01 -0.00 -0.10 -0.04 1.64 1.49 1x9nA1 LEU 366 HD13 -0.01 0.01 -0.08 -0.04 0.93 0.80 1x9nA1 LEU 366 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.85 1x9nA1 GLU 367 H -0.01 0.03 -0.39 -0.55 8.60 7.70 1x9nA1 GLU 367 HA -0.00 0.09 0.51 -0.75 4.29 4.13 1x9nA1 GLU 367 HB2 -0.00 -0.02 0.07 -0.04 2.09 2.10 1x9nA1 GLU 367 HB3 -0.00 0.00 0.05 -0.04 1.99 2.01 1x9nA1 GLU 367 HG2 0.00 0.03 -0.00 -0.04 2.34 2.33 1x9nA1 GLU 367 HG3 0.00 0.04 -0.06 -0.04 2.34 2.28 1x9nA1 SER 368 H -0.01 0.09 0.01 -0.55 8.46 8.01 1x9nA1 SER 368 HA -0.00 0.03 0.29 -0.75 4.49 4.05 1x9nA1 SER 368 HB2 -0.01 -0.02 0.15 -0.04 3.95 4.03 1x9nA1 SER 368 HB3 -0.01 -0.02 0.16 -0.04 3.93 4.01 1x9nA1 VAL 369 H -0.02 0.37 -0.26 -0.55 8.24 7.78 1x9nA1 VAL 369 HA -0.03 0.07 0.40 -0.75 4.13 3.82 1x9nA1 VAL 369 HB -0.03 -0.02 -0.10 -0.04 2.12 1.94 1x9nA1 VAL 369 HG13 -0.05 0.01 -0.19 -0.04 0.97 0.70 1x9nA1 VAL 369 HG23 -0.04 0.02 -0.16 -0.04 0.95 0.73 1x9nA1 ARG 370 H -0.02 0.58 -0.11 -0.55 8.46 8.37 1x9nA1 ARG 370 HA -0.01 -0.09 0.36 -0.75 4.34 3.84 1x9nA1 ARG 370 HB2 -0.01 0.12 0.20 -0.04 1.90 2.17 1x9nA1 ARG 370 HB3 -0.01 0.05 0.34 -0.04 1.80 2.14 1x9nA1 ARG 370 HG2 -0.01 0.00 -0.14 -0.04 1.67 1.48 1x9nA1 ARG 370 HG3 -0.01 -0.07 -0.03 -0.04 1.67 1.52 1x9nA1 ARG 370 HD2 -0.01 -0.00 -0.06 -0.04 3.22 3.11 1x9nA1 ARG 370 HD3 -0.00 -0.01 -0.05 -0.04 3.22 3.11 1x9nA1 ALA 371 H -0.01 0.80 -0.06 -0.55 8.40 8.59 1x9nA1 ALA 371 HA 0.00 -0.01 0.44 -0.75 4.34 4.01 1x9nA1 ALA 371 HB3 0.00 0.01 0.07 -0.04 1.41 1.45 1x9nA1 GLU 372 H -0.01 0.64 -0.02 -0.55 8.60 8.66 1x9nA1 GLU 372 HA -0.00 -0.04 0.32 -0.75 4.29 3.81 1x9nA1 GLU 372 HB2 -0.01 0.04 0.14 -0.04 2.09 2.22 1x9nA1 GLU 372 HB3 -0.02 0.11 0.17 -0.04 1.99 2.20 1x9nA1 GLU 372 HG2 -0.02 -0.06 -0.18 -0.04 2.34 2.04 1x9nA1 GLU 372 HG3 -0.01 -0.04 0.04 -0.04 2.34 2.29 1x9nA1 ALA 373 H -0.02 0.63 -0.16 -0.55 8.40 8.31 1x9nA1 ALA 373 HA -0.02 -0.02 0.33 -0.75 4.34 3.88 1x9nA1 ALA 373 HB3 -0.02 0.01 -0.04 -0.04 1.41 1.32 1x9nA1 ALA 374 H -0.01 0.64 -0.05 -0.55 8.40 8.43 1x9nA1 ALA 374 HA -0.02 -0.02 0.38 -0.75 4.34 3.93 1x9nA1 ALA 374 HB3 -0.01 0.00 0.11 -0.04 1.41 1.47 1x9nA1 GLU 375 H -0.00 0.60 -0.13 -0.55 8.60 8.52 1x9nA1 GLU 375 HA 0.00 0.05 0.38 -0.75 4.29 3.97 1x9nA1 GLU 375 HB2 0.02 -0.04 0.03 -0.04 2.09 2.06 1x9nA1 GLU 375 HB3 0.01 0.10 0.08 -0.04 1.99 2.13 1x9nA1 GLU 375 HG2 0.01 -0.07 -0.03 -0.04 2.34 2.21 1x9nA1 GLU 375 HG3 0.00 0.02 0.06 -0.04 2.34 2.38 1x9nA1 LYS 376 H -0.01 0.71 0.09 -0.55 8.42 8.66 1x9nA1 LYS 376 HA -0.01 0.03 0.42 -0.75 4.32 4.01 1x9nA1 LYS 376 HB2 -0.01 -0.03 0.07 -0.04 1.87 1.86 1x9nA1 LYS 376 HB3 -0.01 -0.06 0.11 -0.04 1.79 1.79 1x9nA1 LYS 376 HG2 -0.01 -0.00 0.14 -0.04 1.46 1.56 1x9nA1 LYS 376 HG3 -0.01 -0.07 0.00 -0.04 1.46 1.34 1x9nA1 LYS 376 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.61 1x9nA1 LYS 376 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.58 1x9nA1 LYS 376 HE2 -0.01 0.04 -0.01 -0.04 2.99 2.98 1x9nA1 LYS 376 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1x9nA1 GLY 377 H -0.01 0.34 -0.71 -0.55 8.43 7.50 1x9nA1 GLY 377 HA2 -0.01 0.11 0.24 -0.51 4.01 3.84 1x9nA1 GLY 377 HA3 -0.01 0.01 0.44 -0.51 4.01 3.94 1x9nA1 ASP 378 H -0.01 0.22 -0.31 -0.55 8.40 7.75 1x9nA1 ASP 378 HA -0.01 0.10 0.81 -0.75 4.63 4.79 1x9nA1 ASP 378 HB2 -0.01 0.17 -0.23 -0.04 2.71 2.60 1x9nA1 ASP 378 HB3 -0.02 0.00 -0.04 -0.04 2.70 2.61 1x9nA1 VAL 379 H -0.00 0.24 0.05 -0.55 8.24 7.98 1x9nA1 VAL 379 HA -0.02 0.06 0.29 -0.75 4.13 3.71 1x9nA1 VAL 379 HB 0.02 0.03 -0.02 -0.04 2.12 2.10 1x9nA1 VAL 379 HG13 0.00 0.01 -0.22 -0.04 0.97 0.72 1x9nA1 VAL 379 HG23 -0.00 0.01 -0.06 -0.04 0.95 0.86 1x9nA1 GLY 380 H -0.00 0.12 -0.23 -0.55 8.43 7.77 1x9nA1 GLY 380 HA2 0.01 0.04 0.29 -0.51 4.01 3.84 1x9nA1 GLY 380 HA3 -0.04 0.13 0.25 -0.51 4.01 3.84 1x9nA1 LEU 381 H -0.03 0.33 -0.48 -0.55 8.37 7.64 1x9nA1 LEU 381 HA -0.04 0.14 0.85 -0.75 4.35 4.55 1x9nA1 LEU 381 HB2 -0.03 0.05 0.03 -0.04 1.64 1.65 1x9nA1 LEU 381 HB3 -0.02 0.04 -0.06 -0.04 1.64 1.55 1x9nA1 LEU 381 HG -0.02 0.04 -0.03 -0.04 1.64 1.59 1x9nA1 LEU 381 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.89 1x9nA1 LEU 381 HD23 -0.05 0.02 -0.11 -0.04 0.89 0.71 1x9nA1 VAL 382 H -0.03 0.23 0.00 -0.55 8.24 7.89 1x9nA1 VAL 382 HA -0.04 0.08 0.52 -0.75 4.13 3.94 1x9nA1 VAL 382 HB -0.06 0.02 -0.11 -0.04 2.12 1.93 1x9nA1 VAL 382 HG13 -0.04 0.02 0.06 -0.04 0.97 0.98 1x9nA1 VAL 382 HG23 -0.03 0.01 -0.04 -0.04 0.95 0.86 1x9nA1 ALA 383 H -0.06 0.02 -0.98 -0.55 8.40 6.84 1x9nA1 ALA 383 HA -0.23 0.08 0.26 -0.75 4.34 3.70 1x9nA1 ALA 383 HB3 -0.06 0.04 -0.20 -0.04 1.41 1.15 1x9nA1 GLU 384 H -0.04 0.17 -0.25 -0.55 8.60 7.93 1x9nA1 GLU 384 HA -0.02 0.26 0.65 -0.75 4.29 4.43 1x9nA1 GLU 384 HB2 0.00 0.02 0.05 -0.04 2.09 2.12 1x9nA1 GLU 384 HB3 0.02 0.06 0.03 -0.04 1.99 2.06 1x9nA1 GLU 384 HG2 0.03 -0.09 -0.16 -0.04 2.34 2.09 1x9nA1 GLU 384 HG3 -0.01 0.12 0.05 -0.04 2.34 2.46 1x9nA1 LEU 394 HA 0.00 -0.02 0.23 -0.75 4.35 3.81 1x9nA1 LEU 394 HB2 0.00 -0.08 0.06 -0.04 1.64 1.58 1x9nA1 LEU 394 HB3 0.00 -0.06 0.10 -0.04 1.64 1.64 1x9nA1 LEU 394 HG 0.00 0.12 -0.22 -0.04 1.64 1.50 1x9nA1 LEU 394 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.86 1x9nA1 LEU 394 HD23 0.00 -0.03 -0.02 -0.04 0.89 0.80 1x9nA1 PRO 395 HA 0.00 0.10 0.53 -0.51 4.44 4.56 1x9nA1 PRO 395 HB2 -0.00 0.12 0.04 -0.04 2.28 2.40 1x9nA1 PRO 395 HB3 -0.00 0.06 0.17 -0.04 2.02 2.21 1x9nA1 PRO 395 HG2 -0.00 -0.01 0.11 -0.04 2.03 2.08 1x9nA1 PRO 395 HG3 -0.01 -0.02 0.12 -0.04 2.03 2.08 1x9nA1 PRO 395 HD2 -0.00 -0.01 0.20 -0.04 3.68 3.82 1x9nA1 PRO 395 HD3 -0.00 0.13 0.18 -0.04 3.65 3.92 1x9nA1 PRO 396 HA -0.01 0.01 0.37 -0.51 4.44 4.30 1x9nA1 PRO 396 HB2 -0.01 0.15 0.03 -0.04 2.28 2.41 1x9nA1 PRO 396 HB3 -0.01 -0.08 0.12 -0.04 2.02 2.01 1x9nA1 PRO 396 HG2 -0.01 0.04 0.03 -0.04 2.03 2.05 1x9nA1 PRO 396 HG3 -0.01 -0.03 -0.01 -0.04 2.03 1.95 1x9nA1 PRO 396 HD2 0.00 0.23 0.17 -0.04 3.68 4.05 1x9nA1 PRO 396 HD3 0.00 0.11 0.15 -0.04 3.65 3.87 1x9nA1 PRO 397 HA -0.00 0.12 0.63 -0.51 4.44 4.68 1x9nA1 PRO 397 HB2 -0.01 0.01 -0.02 -0.04 2.28 2.22 1x9nA1 PRO 397 HB3 -0.01 -0.01 0.13 -0.04 2.02 2.09 1x9nA1 PRO 397 HG2 -0.01 -0.02 0.07 -0.04 2.03 2.03 1x9nA1 PRO 397 HG3 -0.01 0.05 0.07 -0.04 2.03 2.10 1x9nA1 PRO 397 HD2 -0.01 0.06 0.18 -0.04 3.68 3.86 1x9nA1 PRO 397 HD3 -0.01 0.11 0.19 -0.04 3.65 3.91 1x9nA1 PRO 398 HA 0.00 0.14 0.20 -0.51 4.44 4.27 1x9nA1 PRO 398 HB2 0.01 -0.04 -0.01 -0.04 2.28 2.19 1x9nA1 PRO 398 HB3 0.02 -0.04 0.11 -0.04 2.02 2.07 1x9nA1 PRO 398 HG2 0.01 0.01 0.10 -0.04 2.03 2.11 1x9nA1 PRO 398 HG3 0.01 0.11 0.12 -0.04 2.03 2.23 1x9nA1 PRO 398 HD2 -0.00 0.05 0.14 -0.04 3.68 3.83 1x9nA1 PRO 398 HD3 0.00 0.15 0.27 -0.04 3.65 4.03 1x9nA1 LEU 399 H 0.01 0.09 0.14 -0.55 8.37 8.06 1x9nA1 LEU 399 HA -0.05 0.13 0.42 -0.75 4.35 4.10 1x9nA1 LEU 399 HB2 0.02 -0.16 0.12 -0.04 1.64 1.58 1x9nA1 LEU 399 HB3 -0.12 -0.01 -0.03 -0.04 1.64 1.44 1x9nA1 LEU 399 HG -0.03 0.20 -0.12 -0.04 1.64 1.65 1x9nA1 LEU 399 HD13 -0.08 -0.01 -0.14 -0.04 0.93 0.67 1x9nA1 LEU 399 HD23 -0.11 0.02 -0.04 -0.04 0.89 0.71 1x9nA1 THR 400 H -0.06 0.22 0.23 -0.55 8.28 8.13 1x9nA1 THR 400 HA -0.07 0.09 0.91 -0.75 4.39 4.57 1x9nA1 THR 400 HB -0.06 0.10 0.18 -0.04 4.32 4.51 1x9nA1 THR 400 HG23 -0.07 -0.47 -0.09 -0.04 1.22 0.55 1x9nA1 ALA 401 H -0.12 0.72 0.31 -0.55 8.40 8.76 1x9nA1 ALA 401 HA 0.11 0.03 0.34 -0.75 4.34 4.06 1x9nA1 ALA 401 HB3 -0.17 0.03 -0.14 -0.04 1.41 1.09 1x9nA1 SER 402 H -0.09 0.20 -0.11 -0.55 8.46 7.92 1x9nA1 SER 402 HA 0.02 0.10 0.39 -0.75 4.49 4.24 1x9nA1 SER 402 HB2 -0.02 0.05 -0.09 -0.04 3.95 3.86 1x9nA1 SER 402 HB3 -0.01 0.10 0.08 -0.04 3.93 4.05 1x9nA1 GLY 403 H -0.05 0.04 -0.34 -0.55 8.43 7.54 1x9nA1 GLY 403 HA2 -0.04 0.09 0.37 -0.51 4.01 3.92 1x9nA1 GLY 403 HA3 -0.07 0.05 0.28 -0.51 4.01 3.76 1x9nA1 VAL 404 H -0.12 0.54 -0.14 -0.55 8.24 7.96 1x9nA1 VAL 404 HA -0.37 0.04 0.33 -0.75 4.13 3.38 1x9nA1 VAL 404 HB -0.20 0.15 0.13 -0.04 2.12 2.15 1x9nA1 VAL 404 HG13 -0.91 -0.00 -0.13 -0.04 0.97 -0.11 1x9nA1 VAL 404 HG23 -0.47 0.07 -0.02 -0.04 0.95 0.49 1x9nA1 PHE 405 H 0.00 0.35 -0.24 -0.55 8.34 7.90 1x9nA1 PHE 405 HA -0.23 0.03 0.30 -0.75 4.62 3.98 1x9nA1 PHE 405 HB2 -0.02 0.03 0.09 -0.04 3.15 3.21 1x9nA1 PHE 405 HB3 -0.04 0.10 0.14 -0.04 3.06 3.22 1x9nA1 PHE 405 HD2 0.06 -0.01 -0.05 -0.04 7.28 7.25 1x9nA1 PHE 405 HE2 -0.05 0.11 0.00 -0.04 7.38 7.40 1x9nA1 PHE 405 HZ -0.47 0.13 -0.07 -0.04 7.32 6.86 1x9nA1 SER 406 H -0.00 0.40 -0.18 -0.55 8.46 8.13 1x9nA1 SER 406 HA -0.26 0.05 0.40 -0.75 4.49 3.93 1x9nA1 SER 406 HB2 -0.06 -0.02 -0.03 -0.04 3.95 3.80 1x9nA1 SER 406 HB3 -0.02 -0.01 0.08 -0.04 3.93 3.94 1x9nA1 LYS 407 H -0.13 0.57 -0.20 -0.55 8.42 8.10 1x9nA1 LYS 407 HA -0.05 0.01 0.46 -0.75 4.32 3.99 1x9nA1 LYS 407 HB2 -0.16 0.15 0.16 -0.04 1.87 1.99 1x9nA1 LYS 407 HB3 -0.02 -0.06 -0.01 -0.04 1.79 1.66 1x9nA1 LYS 407 HG2 -0.08 0.03 0.04 -0.04 1.46 1.40 1x9nA1 LYS 407 HG3 -0.11 -0.04 -0.04 -0.04 1.46 1.23 1x9nA1 LYS 407 HD2 -0.04 -0.03 0.02 -0.04 1.69 1.60 1x9nA1 LYS 407 HD3 -0.04 -0.02 0.00 -0.04 1.68 1.58 1x9nA1 LYS 407 HE2 -0.05 -0.01 -0.03 -0.04 2.99 2.87 1x9nA1 LYS 407 HE3 -0.07 0.00 -0.04 -0.04 2.99 2.84 1x9nA1 PHE 408 H -0.08 0.56 -0.11 -0.55 8.34 8.15 1x9nA1 PHE 408 HA -0.09 -0.02 0.46 -0.75 4.62 4.21 1x9nA1 PHE 408 HB2 -0.14 0.21 0.21 -0.04 3.15 3.38 1x9nA1 PHE 408 HB3 -0.09 -0.06 -0.02 -0.04 3.06 2.85 1x9nA1 PHE 408 HD2 0.01 -0.04 -0.10 -0.04 7.28 7.11 1x9nA1 PHE 408 HE2 -0.02 -0.01 -0.06 -0.04 7.38 7.25 1x9nA1 PHE 408 HZ -0.04 -0.02 -0.00 -0.04 7.32 7.21 1x9nA1 ARG 409 H -0.22 0.66 -0.04 -0.55 8.46 8.30 1x9nA1 ARG 409 HA -0.15 -0.05 0.28 -0.75 4.34 3.67 1x9nA1 ARG 409 HB2 -0.22 0.10 0.06 -0.04 1.90 1.80 1x9nA1 ARG 409 HB3 -0.22 -0.05 0.09 -0.04 1.80 1.57 1x9nA1 ARG 409 HG2 -0.79 -0.03 0.10 -0.04 1.67 0.91 1x9nA1 ARG 409 HG3 -0.79 -0.08 -0.08 -0.04 1.67 0.68 1x9nA1 ARG 409 HD2 -0.62 0.21 0.11 -0.04 3.22 2.88 1x9nA1 ARG 409 HD3 -1.27 -0.08 -0.01 -0.04 3.22 1.82 1x9nA1 ASP 410 H -0.06 0.32 -0.65 -0.55 8.40 7.47 1x9nA1 ASP 410 HA -0.05 0.03 0.65 -0.75 4.63 4.50 1x9nA1 ASP 410 HB2 -0.03 0.17 0.27 -0.04 2.71 3.09 1x9nA1 ASP 410 HB3 -0.03 -0.08 0.01 -0.04 2.70 2.56 1x9nA1 ILE 411 H -0.00 0.58 0.14 -0.55 8.25 8.41 1x9nA1 ILE 411 HA -0.02 -0.06 0.46 -0.75 4.18 3.81 1x9nA1 ILE 411 HB -0.03 0.16 0.28 -0.04 1.89 2.25 1x9nA1 ILE 411 HG12 -0.01 -0.05 0.14 -0.04 1.49 1.53 1x9nA1 ILE 411 HG13 0.03 0.16 0.09 -0.04 1.21 1.46 1x9nA1 ILE 411 HG23 -0.06 0.01 -0.03 -0.04 0.93 0.82 1x9nA1 ILE 411 HD13 -0.04 -0.04 0.01 -0.04 0.88 0.76 1x9nA1 ALA 412 H -0.04 0.43 -0.24 -0.55 8.40 8.01 1x9nA1 ALA 412 HA -0.04 0.29 0.27 -0.75 4.34 4.11 1x9nA1 ALA 412 HB3 -0.05 -0.08 -0.18 -0.04 1.41 1.06 1x9nA1 ARG 413 H -0.04 0.37 -0.48 -0.55 8.46 7.76 1x9nA1 ARG 413 HA -0.03 -0.03 0.31 -0.75 4.34 3.84 1x9nA1 ARG 413 HB2 -0.03 0.19 0.24 -0.04 1.90 2.26 1x9nA1 ARG 413 HB3 -0.03 -0.14 0.04 -0.04 1.80 1.63 1x9nA1 ARG 413 HG2 -0.04 -0.09 0.04 -0.04 1.67 1.55 1x9nA1 ARG 413 HG3 -0.05 0.42 0.15 -0.04 1.67 2.15 1x9nA1 ARG 413 HD2 -0.03 -0.06 0.02 -0.04 3.22 3.11 1x9nA1 ARG 413 HD3 -0.03 -0.07 0.01 -0.04 3.22 3.09 1x9nA1 LEU 414 H -0.02 0.48 -0.21 -0.55 8.37 8.07 1x9nA1 LEU 414 HA -0.02 -0.09 0.43 -0.75 4.35 3.92 1x9nA1 LEU 414 HB2 -0.02 0.40 0.29 -0.04 1.64 2.27 1x9nA1 LEU 414 HB3 -0.01 -0.11 0.12 -0.04 1.64 1.59 1x9nA1 LEU 414 HG -0.02 0.11 -0.03 -0.04 1.64 1.65 1x9nA1 LEU 414 HD13 -0.01 -0.03 -0.14 -0.04 0.93 0.71 1x9nA1 LEU 414 HD23 -0.01 -0.03 -0.01 -0.04 0.89 0.80 1x9nA1 THR 415 H -0.01 0.15 0.33 -0.55 8.28 8.20 1x9nA1 THR 415 HA -0.01 0.23 1.01 -0.75 4.39 4.87 1x9nA1 THR 415 HB -0.01 -0.18 0.19 -0.04 4.32 4.28 1x9nA1 THR 415 HG23 -0.01 0.17 -0.13 -0.04 1.22 1.20 1x9nA1 GLY 416 H -0.01 0.09 0.16 -0.55 8.43 8.12 1x9nA1 GLY 416 HA2 -0.01 -0.01 0.38 -0.51 4.01 3.87 1x9nA1 GLY 416 HA3 -0.01 0.09 0.46 -0.51 4.01 4.04 1x9nA1 SER 417 H -0.01 0.11 0.18 -0.55 8.46 8.20 1x9nA1 SER 417 HA -0.01 -0.02 0.34 -0.75 4.49 4.05 1x9nA1 SER 417 HB2 -0.00 0.05 -0.00 -0.04 3.95 3.95 1x9nA1 SER 417 HB3 -0.00 0.00 0.12 -0.04 3.93 4.01 1x9nA1 ALA 418 H -0.00 0.11 0.19 -0.55 8.40 8.15 1x9nA1 ALA 418 HA -0.00 -0.04 0.38 -0.75 4.34 3.92 1x9nA1 ALA 418 HB3 -0.00 0.08 0.08 -0.04 1.41 1.53 1x9nA1 SER 419 H -0.01 0.37 -0.51 -0.55 8.46 7.76 1x9nA1 SER 419 HA -0.01 0.04 0.18 -0.75 4.49 3.95 1x9nA1 SER 419 HB2 -0.01 0.14 -0.28 -0.04 3.95 3.76 1x9nA1 SER 419 HB3 -0.01 0.30 -0.27 -0.04 3.93 3.91 1x9nA1 THR 420 H -0.01 0.01 -0.35 -0.55 8.28 7.38 1x9nA1 THR 420 HA -0.01 0.17 0.36 -0.75 4.39 4.16 1x9nA1 THR 420 HB -0.00 -0.07 0.05 -0.04 4.32 4.25 1x9nA1 THR 420 HG23 -0.00 0.00 -0.11 -0.04 1.22 1.07 1x9nA1 ALA 421 H -0.00 0.18 -0.10 -0.55 8.40 7.92 1x9nA1 ALA 421 HA 0.00 0.03 0.44 -0.75 4.34 4.06 1x9nA1 ALA 421 HB3 0.00 0.03 0.08 -0.04 1.41 1.49 1x9nA1 LYS 422 H -0.00 0.25 -0.26 -0.55 8.42 7.85 1x9nA1 LYS 422 HA -0.00 -0.00 0.48 -0.75 4.32 4.04 1x9nA1 LYS 422 HB2 -0.01 0.28 0.15 -0.04 1.87 2.25 1x9nA1 LYS 422 HB3 -0.01 -0.02 0.03 -0.04 1.79 1.75 1x9nA1 LYS 422 HG2 -0.00 -0.11 0.02 -0.04 1.46 1.33 1x9nA1 LYS 422 HG3 -0.01 0.07 -0.02 -0.04 1.46 1.46 1x9nA1 LYS 422 HD2 -0.01 0.01 -0.00 -0.04 1.69 1.65 1x9nA1 LYS 422 HD3 -0.01 -0.05 -0.01 -0.04 1.68 1.58 1x9nA1 LYS 422 HE2 -0.01 0.06 -0.04 -0.04 2.99 2.97 1x9nA1 LYS 422 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1x9nA1 LYS 423 H -0.01 0.65 0.00 -0.55 8.42 8.51 1x9nA1 LYS 423 HA -0.01 0.01 0.45 -0.75 4.32 4.02 1x9nA1 LYS 423 HB2 -0.01 0.07 0.22 -0.04 1.87 2.11 1x9nA1 LYS 423 HB3 -0.02 -0.10 0.02 -0.04 1.79 1.66 1x9nA1 LYS 423 HG2 -0.02 0.03 0.14 -0.04 1.46 1.57 1x9nA1 LYS 423 HG3 -0.01 0.05 -0.05 -0.04 1.46 1.41 1x9nA1 LYS 423 HD2 -0.02 -0.19 -0.14 -0.04 1.69 1.29 1x9nA1 LYS 423 HD3 -0.03 0.03 -0.03 -0.04 1.68 1.61 1x9nA1 LYS 423 HE2 -0.02 0.15 0.03 -0.04 2.99 3.11 1x9nA1 LYS 423 HE3 -0.02 -0.15 -0.09 -0.04 2.99 2.70 1x9nA1 ILE 424 H 0.00 0.61 -0.13 -0.55 8.25 8.18 1x9nA1 ILE 424 HA 0.03 -0.04 0.38 -0.75 4.18 3.79 1x9nA1 ILE 424 HB 0.02 0.10 0.08 -0.04 1.89 2.05 1x9nA1 ILE 424 HG12 0.01 0.19 0.15 -0.04 1.49 1.80 1x9nA1 ILE 424 HG13 0.01 -0.17 0.05 -0.04 1.21 1.05 1x9nA1 ILE 424 HG23 0.03 -0.02 0.00 -0.04 0.93 0.90 1x9nA1 ILE 424 HD13 0.01 -0.05 -0.06 -0.04 0.88 0.74 1x9nA1 ASP 425 H 0.01 0.57 -0.16 -0.55 8.40 8.27 1x9nA1 ASP 425 HA 0.02 -0.03 0.34 -0.75 4.63 4.20 1x9nA1 ASP 425 HB2 0.00 0.21 0.28 -0.04 2.71 3.16 1x9nA1 ASP 425 HB3 0.00 -0.03 -0.01 -0.04 2.70 2.62 1x9nA1 ILE 426 H -0.00 0.45 -0.09 -0.55 8.25 8.06 1x9nA1 ILE 426 HA -0.01 -0.00 0.41 -0.75 4.18 3.82 1x9nA1 ILE 426 HB -0.01 0.06 0.07 -0.04 1.89 1.97 1x9nA1 ILE 426 HG12 -0.01 -0.08 0.05 -0.04 1.49 1.41 1x9nA1 ILE 426 HG13 -0.01 0.25 0.13 -0.04 1.21 1.54 1x9nA1 ILE 426 HG23 -0.02 -0.02 0.02 -0.04 0.93 0.87 1x9nA1 ILE 426 HD13 -0.01 -0.01 -0.04 -0.04 0.88 0.77 1x9nA1 ILE 427 H -0.00 0.49 -0.09 -0.55 8.25 8.09 1x9nA1 ILE 427 HA -0.14 -0.03 0.35 -0.75 4.18 3.60 1x9nA1 ILE 427 HB 0.06 0.10 0.17 -0.04 1.89 2.18 1x9nA1 ILE 427 HG12 -0.07 -0.04 -0.00 -0.04 1.49 1.34 1x9nA1 ILE 427 HG13 -0.03 0.07 0.06 -0.04 1.21 1.26 1x9nA1 ILE 427 HG23 0.18 -0.01 -0.15 -0.04 0.93 0.91 1x9nA1 ILE 427 HD13 0.01 -0.02 -0.10 -0.04 0.88 0.72 1x9nA1 LYS 428 H 0.08 0.64 -0.09 -0.55 8.42 8.50 1x9nA1 LYS 428 HA 0.33 -0.01 0.27 -0.75 4.32 4.16 1x9nA1 LYS 428 HB2 0.10 -0.03 0.07 -0.04 1.87 1.97 1x9nA1 LYS 428 HB3 0.10 0.01 0.12 -0.04 1.79 1.97 1x9nA1 LYS 428 HG2 0.04 -0.11 0.02 -0.04 1.46 1.37 1x9nA1 LYS 428 HG3 0.04 0.37 0.20 -0.04 1.46 2.03 1x9nA1 LYS 428 HD2 0.05 -0.00 -0.44 -0.04 1.69 1.25 1x9nA1 LYS 428 HD3 0.04 -0.04 -0.08 -0.04 1.68 1.56 1x9nA1 LYS 428 HE2 0.02 -0.02 0.01 -0.04 2.99 2.95 1x9nA1 LYS 428 HE3 0.02 -0.02 -0.05 -0.04 2.99 2.90 1x9nA1 GLY 429 H 0.02 0.50 -0.18 -0.55 8.43 8.23 1x9nA1 GLY 429 HA2 0.02 -0.00 0.41 -0.51 4.01 3.92 1x9nA1 GLY 429 HA3 -0.01 0.01 0.34 -0.51 4.01 3.84 1x9nA1 LEU 430 H -0.07 0.61 0.05 -0.55 8.37 8.42 1x9nA1 LEU 430 HA -0.12 -0.09 0.39 -0.75 4.35 3.78 1x9nA1 LEU 430 HB2 -0.24 0.26 0.22 -0.04 1.64 1.83 1x9nA1 LEU 430 HB3 -0.34 -0.09 -0.06 -0.04 1.64 1.12 1x9nA1 LEU 430 HG -0.09 0.03 0.01 -0.04 1.64 1.55 1x9nA1 LEU 430 HD13 0.05 -0.02 -0.08 -0.04 0.93 0.84 1x9nA1 LEU 430 HD23 -0.22 -0.03 -0.00 -0.04 0.89 0.60 1x9nA1 PHE 431 H -0.15 0.71 -0.21 -0.55 8.34 8.14 1x9nA1 PHE 431 HA 0.01 -0.12 0.45 -0.75 4.62 4.21 1x9nA1 PHE 431 HB2 0.01 0.13 0.15 -0.04 3.15 3.40 1x9nA1 PHE 431 HB3 0.01 0.05 -0.03 -0.04 3.06 3.04 1x9nA1 PHE 431 HD2 0.02 -0.04 -0.21 -0.04 7.28 7.01 1x9nA1 PHE 431 HE2 0.02 -0.04 -0.16 -0.04 7.38 7.16 1x9nA1 PHE 431 HZ 0.02 -0.07 -0.15 -0.04 7.32 7.07 1x9nA1 VAL 432 H 0.12 0.67 0.10 -0.55 8.24 8.58 1x9nA1 VAL 432 HA 0.07 0.04 0.27 -0.75 4.13 3.75 1x9nA1 VAL 432 HB 0.03 -0.01 -0.04 -0.04 2.12 2.06 1x9nA1 VAL 432 HG13 0.03 -0.01 -0.00 -0.04 0.97 0.94 1x9nA1 VAL 432 HG23 0.06 0.05 0.11 -0.04 0.95 1.13 1x9nA1 ALA 433 H 0.03 0.34 -0.60 -0.55 8.40 7.62 1x9nA1 ALA 433 HA 0.00 0.07 0.49 -0.75 4.34 4.15 1x9nA1 ALA 433 HB3 -0.03 -0.00 0.01 -0.04 1.41 1.35 1x9nA1 CYS 434 H 0.05 0.46 -0.13 -0.55 8.50 8.33 1x9nA1 CYS 434 HA 0.04 -0.20 0.30 -0.75 4.58 3.97 1x9nA1 CYS 434 HB2 0.13 0.39 0.15 -0.04 2.97 3.60 1x9nA1 CYS 434 HB3 0.12 -0.38 -0.07 -0.04 2.97 2.61 1x9nA1 ARG 435 H 0.08 -0.24 0.19 -0.55 8.46 7.94 1x9nA1 ARG 435 HA -0.05 0.40 0.56 -0.75 4.34 4.49 1x9nA1 ARG 435 HB2 0.04 -0.17 0.16 -0.04 1.90 1.89 1x9nA1 ARG 435 HB3 -0.06 -0.05 -0.00 -0.04 1.80 1.64 1x9nA1 ARG 435 HG2 -0.09 0.04 0.05 -0.04 1.67 1.63 1x9nA1 ARG 435 HG3 -0.02 0.27 -0.06 -0.04 1.67 1.82 1x9nA1 ARG 435 HD2 0.01 -0.13 0.06 -0.04 3.22 3.12 1x9nA1 ARG 435 HD3 0.02 -0.10 0.04 -0.04 3.22 3.14 1x9nA1 HIS 436 H 0.16 -0.25 0.08 -0.55 8.41 7.86 1x9nA1 HIS 436 HA 0.06 0.39 0.92 -0.75 4.63 5.25 1x9nA1 HIS 436 HB2 0.09 -0.10 0.18 -0.04 3.26 3.40 1x9nA1 HIS 436 HB3 0.08 -0.04 0.24 -0.04 3.20 3.44 1x9nA1 HIS 436 HD2 0.06 -0.09 -0.04 -0.04 6.97 6.86 1x9nA1 HIS 436 HE1 0.04 0.01 0.03 -0.04 7.75 7.78 1x9nA1 SER 437 H 0.26 0.23 0.14 -0.55 8.46 8.54 1x9nA1 SER 437 HA 0.10 0.18 0.59 -0.75 4.49 4.61 1x9nA1 SER 437 HB2 0.15 0.02 0.06 -0.04 3.95 4.14 1x9nA1 SER 437 HB3 0.12 0.10 0.08 -0.04 3.93 4.19 1x9nA1 GLU 438 H 0.25 -0.10 -0.36 -0.55 8.60 7.84 1x9nA1 GLU 438 HA 0.49 0.06 0.29 -0.75 4.29 4.38 1x9nA1 GLU 438 HB2 0.18 0.14 -0.01 -0.04 2.09 2.35 1x9nA1 GLU 438 HB3 0.34 0.07 -0.01 -0.04 1.99 2.35 1x9nA1 GLU 438 HG2 0.24 0.04 0.10 -0.04 2.34 2.67 1x9nA1 GLU 438 HG3 0.15 -0.44 0.21 -0.04 2.34 2.22 1x9nA1 ALA 439 H 0.17 0.20 -0.36 -0.55 8.40 7.87 1x9nA1 ALA 439 HA 0.29 0.07 0.25 -0.75 4.34 4.20 1x9nA1 ALA 439 HB3 0.13 0.06 -0.11 -0.04 1.41 1.45 1x9nA1 ARG 440 H 0.03 0.18 -0.19 -0.55 8.46 7.93 1x9nA1 ARG 440 HA 0.01 0.02 0.40 -0.75 4.34 4.01 1x9nA1 ARG 440 HB2 -0.17 -0.08 -0.00 -0.04 1.90 1.61 1x9nA1 ARG 440 HB3 -0.13 0.01 0.12 -0.04 1.80 1.76 1x9nA1 ARG 440 HG2 -0.79 0.12 0.05 -0.04 1.67 1.01 1x9nA1 ARG 440 HG3 -0.92 -0.02 -0.30 -0.04 1.67 0.39 1x9nA1 ARG 440 HD2 -0.68 0.00 -0.04 -0.04 3.22 2.46 1x9nA1 ARG 440 HD3 -0.34 -0.00 -0.08 -0.04 3.22 2.76 1x9nA1 PHE 441 H 0.06 0.37 -0.23 -0.55 8.34 7.99 1x9nA1 PHE 441 HA 0.21 0.06 0.51 -0.75 4.62 4.65 1x9nA1 PHE 441 HB2 0.34 0.06 0.10 -0.04 3.15 3.61 1x9nA1 PHE 441 HB3 0.45 -0.02 -0.04 -0.04 3.06 3.41 1x9nA1 PHE 441 HD2 0.19 -0.02 -0.10 -0.04 7.28 7.31 1x9nA1 PHE 441 HE2 0.10 0.02 -0.12 -0.04 7.38 7.34 1x9nA1 PHE 441 HZ 0.11 0.04 -0.14 -0.04 7.32 7.29 1x9nA1 ILE 442 H 0.38 0.67 0.01 -0.55 8.25 8.75 1x9nA1 ILE 442 HA 0.35 -0.00 0.50 -0.75 4.18 4.27 1x9nA1 ILE 442 HB 0.07 0.13 -0.02 -0.04 1.89 2.02 1x9nA1 ILE 442 HG12 0.25 0.24 0.04 -0.04 1.49 1.98 1x9nA1 ILE 442 HG13 -0.02 -0.04 -0.24 -0.04 1.21 0.87 1x9nA1 ILE 442 HG23 -0.00 -0.02 -0.09 -0.04 0.93 0.78 1x9nA1 ILE 442 HD13 -0.73 -0.03 -0.08 -0.04 0.88 -0.01 1x9nA1 ALA 443 H 0.27 0.77 -0.18 -0.55 8.40 8.72 1x9nA1 ALA 443 HA 0.32 0.01 0.30 -0.75 4.34 4.22 1x9nA1 ALA 443 HB3 0.16 0.02 -0.10 -0.04 1.41 1.45 1x9nA1 ARG 444 H 0.13 0.70 -0.06 -0.55 8.46 8.67 1x9nA1 ARG 444 HA 0.06 -0.08 0.23 -0.75 4.34 3.78 1x9nA1 ARG 444 HB2 0.16 0.10 0.10 -0.04 1.90 2.23 1x9nA1 ARG 444 HB3 0.07 0.11 -0.26 -0.04 1.80 1.68 1x9nA1 ARG 444 HG2 0.03 -0.09 0.03 -0.04 1.67 1.60 1x9nA1 ARG 444 HG3 0.04 -0.03 0.14 -0.04 1.67 1.77 1x9nA1 ARG 444 HD2 -0.03 0.00 -0.16 -0.04 3.22 2.99 1x9nA1 ARG 444 HD3 0.06 0.21 0.01 -0.04 3.22 3.46 1x9nA1 SER 445 H 0.19 0.57 -0.31 -0.55 8.46 8.36 1x9nA1 SER 445 HA 0.07 -0.04 0.25 -0.75 4.49 4.03 1x9nA1 SER 445 HB2 0.30 0.15 0.18 -0.04 3.95 4.53 1x9nA1 SER 445 HB3 0.00 -0.02 -0.06 -0.04 3.93 3.82 1x9nA1 LEU 446 H -0.04 0.51 -0.17 -0.55 8.37 8.12 1x9nA1 LEU 446 HA -0.24 0.02 0.41 -0.75 4.35 3.79 1x9nA1 LEU 446 HB2 -0.01 0.13 0.12 -0.04 1.64 1.84 1x9nA1 LEU 446 HB3 -0.09 -0.09 -0.03 -0.04 1.64 1.39 1x9nA1 LEU 446 HG -0.49 -0.01 0.03 -0.04 1.64 1.12 1x9nA1 LEU 446 HD13 -0.08 0.03 -0.08 -0.04 0.93 0.75 1x9nA1 LEU 446 HD23 -0.30 -0.02 -0.01 -0.04 0.89 0.51 1x9nA1 SER 447 H 0.01 0.73 -0.07 -0.55 8.46 8.60 1x9nA1 SER 447 HA -0.00 -0.03 0.43 -0.75 4.49 4.14 1x9nA1 SER 447 HB2 0.02 -0.12 0.03 -0.04 3.95 3.84 1x9nA1 SER 447 HB3 0.03 0.24 0.04 -0.04 3.93 4.20 1x9nA1 GLY 448 H -0.03 0.38 -0.99 -0.55 8.43 7.24 1x9nA1 GLY 448 HA2 -0.03 0.09 0.34 -0.51 4.01 3.91 1x9nA1 GLY 448 HA3 -0.01 -0.02 0.41 -0.51 4.01 3.88 1x9nA1 ARG 449 H 0.01 0.50 -0.46 -0.55 8.46 7.96 1x9nA1 ARG 449 HA -0.00 0.14 0.88 -0.75 4.34 4.61 1x9nA1 ARG 449 HB2 0.01 -0.04 -0.01 -0.04 1.90 1.81 1x9nA1 ARG 449 HB3 0.00 -0.07 0.10 -0.04 1.80 1.80 1x9nA1 ARG 449 HG2 -0.00 -0.09 -0.04 -0.04 1.67 1.51 1x9nA1 ARG 449 HG3 -0.00 0.28 -0.55 -0.04 1.67 1.36 1x9nA1 ARG 449 HD2 -0.00 0.41 -0.05 -0.04 3.22 3.54 1x9nA1 ARG 449 HD3 -0.00 -0.13 -0.05 -0.04 3.22 3.00 1x9nA1 LEU 450 H -0.01 0.22 -0.17 -0.55 8.37 7.87 1x9nA1 LEU 450 HA 0.06 0.02 0.15 -0.75 4.35 3.82 1x9nA1 LEU 450 HB2 -0.01 0.09 0.02 -0.04 1.64 1.70 1x9nA1 LEU 450 HB3 -0.07 -0.12 0.05 -0.04 1.64 1.46 1x9nA1 LEU 450 HG -0.26 -0.08 -0.12 -0.04 1.64 1.14 1x9nA1 LEU 450 HD13 0.09 -0.00 0.03 -0.04 0.93 1.01 1x9nA1 LEU 450 HD23 -0.12 0.03 -0.03 -0.04 0.89 0.73 1x9nA1 ARG 451 H -0.03 0.06 -0.10 -0.55 8.46 7.84 1x9nA1 ARG 451 HA -0.02 -0.04 0.22 -0.75 4.34 3.74 1x9nA1 ARG 451 HB2 0.01 0.17 -0.55 -0.04 1.90 1.49 1x9nA1 ARG 451 HB3 0.01 0.06 0.17 -0.04 1.80 2.00 1x9nA1 ARG 451 HG2 -0.00 -0.02 0.03 -0.04 1.67 1.64 1x9nA1 ARG 451 HG3 -0.00 -0.05 -0.04 -0.04 1.67 1.54 1x9nA1 ARG 451 HD2 -0.00 -0.14 0.07 -0.04 3.22 3.11 1x9nA1 ARG 451 HD3 0.01 0.08 -0.02 -0.04 3.22 3.25 1x9nA1 LEU 452 H -0.10 0.02 -0.23 -0.55 8.37 7.51 1x9nA1 LEU 452 HA -0.12 0.15 0.32 -0.75 4.35 3.95 1x9nA1 LEU 452 HB2 -0.27 0.01 0.09 -0.04 1.64 1.43 1x9nA1 LEU 452 HB3 -0.16 -0.17 0.11 -0.04 1.64 1.38 1x9nA1 LEU 452 HG -0.67 -0.00 0.04 -0.04 1.64 0.97 1x9nA1 LEU 452 HD13 -0.34 0.03 0.04 -0.04 0.93 0.62 1x9nA1 LEU 452 HD23 -0.12 -0.01 -0.06 -0.04 0.89 0.66 1x9nA1 GLY 453 H -0.06 0.01 -0.14 -0.55 8.43 7.70 1x9nA1 GLY 453 HA2 -0.03 -0.04 0.23 -0.51 4.01 3.66 1x9nA1 GLY 453 HA3 -0.04 0.32 0.77 -0.51 4.01 4.56 1x9nA1 LEU 454 H -0.08 0.14 -0.12 -0.55 8.37 7.77 1x9nA1 LEU 454 HA -0.04 0.10 0.83 -0.75 4.35 4.49 1x9nA1 LEU 454 HB2 -0.06 0.03 -0.03 -0.04 1.64 1.53 1x9nA1 LEU 454 HB3 -0.05 -0.08 -0.05 -0.04 1.64 1.42 1x9nA1 LEU 454 HG -0.05 0.03 -0.32 -0.04 1.64 1.26 1x9nA1 LEU 454 HD13 -0.04 0.01 -0.11 -0.04 0.93 0.76 1x9nA1 LEU 454 HD23 -0.04 0.12 -0.17 -0.04 0.89 0.76 1x9nA1 ALA 455 H -0.03 0.04 0.04 -0.55 8.40 7.90 1x9nA1 ALA 455 HA -0.02 0.37 0.81 -0.75 4.34 4.74 1x9nA1 ALA 455 HB3 0.01 0.01 0.08 -0.04 1.41 1.46 1x9nA1 GLU 456 H 0.02 0.22 0.13 -0.55 8.60 8.42 1x9nA1 GLU 456 HA -0.07 0.10 0.19 -0.75 4.29 3.75 1x9nA1 GLU 456 HB2 0.04 0.08 0.14 -0.04 2.09 2.31 1x9nA1 GLU 456 HB3 0.00 -0.06 0.14 -0.04 1.99 2.03 1x9nA1 GLU 456 HG2 -0.05 0.03 -0.15 -0.04 2.34 2.13 1x9nA1 GLU 456 HG3 -0.27 -0.03 -0.06 -0.04 2.34 1.94 1x9nA1 GLN 457 H -0.03 0.10 -0.04 -0.55 8.47 7.95 1x9nA1 GLN 457 HA -0.07 0.11 0.47 -0.75 4.36 4.11 1x9nA1 GLN 457 HB2 -0.03 -0.10 0.12 -0.04 2.15 2.10 1x9nA1 GLN 457 HB3 -0.04 0.07 -0.01 -0.04 2.02 2.01 1x9nA1 GLN 457 HG2 -0.01 -0.04 0.06 -0.04 2.40 2.37 1x9nA1 GLN 457 HG3 -0.01 0.06 0.02 -0.04 2.39 2.42 1x9nA1 GLN 457 HE21 -0.02 0.08 -0.07 -0.04 6.97 6.93 1x9nA1 GLN 457 HE22 -0.02 -0.11 -0.09 -0.04 7.69 7.42 1x9nA1 SER 458 H -0.05 0.05 -0.09 -0.55 8.46 7.82 1x9nA1 SER 458 HA -0.06 0.06 0.35 -0.75 4.49 4.10 1x9nA1 SER 458 HB2 -0.05 -0.00 0.05 -0.04 3.95 3.91 1x9nA1 SER 458 HB3 -0.05 0.12 0.05 -0.04 3.93 4.01 1x9nA1 VAL 459 H -0.07 0.60 -0.19 -0.55 8.24 8.03 1x9nA1 VAL 459 HA -0.06 0.04 0.40 -0.75 4.13 3.76 1x9nA1 VAL 459 HB -0.08 0.03 -0.13 -0.04 2.12 1.90 1x9nA1 VAL 459 HG13 -0.09 0.00 -0.23 -0.04 0.97 0.61 1x9nA1 VAL 459 HG23 -0.04 0.00 -0.22 -0.04 0.95 0.66 1x9nA1 LEU 460 H -0.14 0.63 -0.19 -0.55 8.37 8.12 1x9nA1 LEU 460 HA -0.19 -0.03 0.38 -0.75 4.35 3.75 1x9nA1 LEU 460 HB2 -0.18 0.30 0.31 -0.04 1.64 2.03 1x9nA1 LEU 460 HB3 -0.14 -0.04 0.05 -0.04 1.64 1.47 1x9nA1 LEU 460 HG -0.24 -0.02 -0.08 -0.04 1.64 1.26 1x9nA1 LEU 460 HD13 -0.49 -0.02 -0.05 -0.04 0.93 0.33 1x9nA1 LEU 460 HD23 -0.61 -0.00 -0.10 -0.04 0.89 0.13 1x9nA1 ALA 461 H -0.09 0.67 0.12 -0.55 8.40 8.55 1x9nA1 ALA 461 HA -0.09 -0.03 0.46 -0.75 4.34 3.93 1x9nA1 ALA 461 HB3 -0.07 0.05 0.09 -0.04 1.41 1.44 1x9nA1 ALA 462 H -0.07 0.64 -0.27 -0.55 8.40 8.15 1x9nA1 ALA 462 HA -0.06 0.00 0.26 -0.75 4.34 3.79 1x9nA1 ALA 462 HB3 -0.05 0.00 0.05 -0.04 1.41 1.37 1x9nA1 LEU 463 H -0.08 0.67 -0.15 -0.55 8.37 8.26 1x9nA1 LEU 463 HA -0.05 -0.03 0.37 -0.75 4.35 3.88 1x9nA1 LEU 463 HB2 -0.09 -0.00 0.09 -0.04 1.64 1.59 1x9nA1 LEU 463 HB3 -0.09 0.20 0.19 -0.04 1.64 1.90 1x9nA1 LEU 463 HG -0.05 -0.00 -0.27 -0.04 1.64 1.28 1x9nA1 LEU 463 HD13 -0.04 -0.02 -0.02 -0.04 0.93 0.81 1x9nA1 LEU 463 HD23 -0.08 -0.02 -0.08 -0.04 0.89 0.68 1x9nA1 SER 464 H -0.08 0.59 -0.11 -0.55 8.46 8.32 1x9nA1 SER 464 HA -0.07 -0.02 0.23 -0.75 4.49 3.87 1x9nA1 SER 464 HB2 -0.09 0.00 0.03 -0.04 3.95 3.85 1x9nA1 SER 464 HB3 -0.11 0.08 0.09 -0.04 3.93 3.95 1x9nA1 GLN 465 H -0.10 0.60 -0.13 -0.55 8.47 8.29 1x9nA1 GLN 465 HA -0.19 -0.01 0.34 -0.75 4.36 3.74 1x9nA1 GLN 465 HB2 -0.10 0.03 0.05 -0.04 2.15 2.09 1x9nA1 GLN 465 HB3 -0.07 0.15 0.11 -0.04 2.02 2.17 1x9nA1 GLN 465 HG2 -0.04 0.01 -0.23 -0.04 2.40 2.11 1x9nA1 GLN 465 HG3 -0.09 -0.06 -0.03 -0.04 2.39 2.16 1x9nA1 GLN 465 HE21 -0.03 -0.05 -0.04 -0.04 6.97 6.82 1x9nA1 GLN 465 HE22 -0.02 0.03 -0.05 -0.04 7.69 7.61 1x9nA1 ALA 466 H -0.04 0.60 -0.19 -0.55 8.40 8.22 1x9nA1 ALA 466 HA 0.01 -0.01 0.32 -0.75 4.34 3.91 1x9nA1 ALA 466 HB3 0.00 0.02 0.07 -0.04 1.41 1.47 1x9nA1 VAL 467 H -0.02 0.66 -0.14 -0.55 8.24 8.18 1x9nA1 VAL 467 HA 0.02 0.11 0.24 -0.75 4.13 3.75 1x9nA1 VAL 467 HB -0.02 0.19 0.08 -0.04 2.12 2.33 1x9nA1 VAL 467 HG13 -0.01 0.01 -0.11 -0.04 0.97 0.82 1x9nA1 VAL 467 HG23 0.01 -0.03 -0.01 -0.04 0.95 0.88 1x9nA1 SER 468 H -0.05 0.40 -0.51 -0.55 8.46 7.75 1x9nA1 SER 468 HA 0.06 0.02 0.59 -0.75 4.49 4.41 1x9nA1 SER 468 HB2 -0.26 0.12 0.11 -0.04 3.95 3.87 1x9nA1 SER 468 HB3 -0.45 -0.11 -0.05 -0.04 3.93 3.28 1x9nA1 LEU 469 H 0.04 0.54 -0.03 -0.55 8.37 8.37 1x9nA1 LEU 469 HA 0.26 -0.11 0.66 -0.75 4.35 4.41 1x9nA1 LEU 469 HB2 0.07 0.13 0.13 -0.04 1.64 1.93 1x9nA1 LEU 469 HB3 0.11 -0.04 0.07 -0.04 1.64 1.74 1x9nA1 LEU 469 HG 0.05 0.00 -0.09 -0.04 1.64 1.56 1x9nA1 LEU 469 HD13 0.02 0.00 -0.13 -0.04 0.93 0.78 1x9nA1 LEU 469 HD23 0.22 -0.06 0.00 -0.04 0.89 1.01 1x9nA1 THR 470 H 0.07 0.59 -0.11 -0.55 8.28 8.28 1x9nA1 THR 470 HA 0.06 0.12 0.75 -0.75 4.39 4.57 1x9nA1 THR 470 HB 0.06 -0.03 0.24 -0.04 4.32 4.56 1x9nA1 THR 470 HG23 0.04 -0.01 0.03 -0.04 1.22 1.24 1x9nA1 PRO 471 HA 0.05 0.24 0.37 -0.51 4.44 4.59 1x9nA1 PRO 471 HB2 0.04 -0.02 -0.03 -0.04 2.28 2.23 1x9nA1 PRO 471 HB3 0.05 -0.01 0.09 -0.04 2.02 2.11 1x9nA1 PRO 471 HG2 0.07 -0.04 -0.03 -0.04 2.03 1.99 1x9nA1 PRO 471 HG3 0.09 0.13 -0.09 -0.04 2.03 2.12 1x9nA1 PRO 471 HD2 0.04 0.04 0.02 -0.04 3.68 3.75 1x9nA1 PRO 471 HD3 0.08 0.19 -0.30 -0.04 3.65 3.58 1x9nA1 PRO 472 HA 0.04 0.07 0.52 -0.51 4.44 4.55 1x9nA1 PRO 472 HB2 0.01 0.22 0.11 -0.04 2.28 2.58 1x9nA1 PRO 472 HB3 0.02 -0.06 0.15 -0.04 2.02 2.09 1x9nA1 PRO 472 HG2 0.02 0.07 -0.00 -0.04 2.03 2.07 1x9nA1 PRO 472 HG3 0.02 -0.04 0.01 -0.04 2.03 1.98 1x9nA1 PRO 472 HD2 0.04 0.05 0.25 -0.04 3.68 3.98 1x9nA1 PRO 472 HD3 0.03 0.14 0.23 -0.04 3.65 4.01 1x9nA1 GLY 473 H 0.02 0.14 0.14 -0.55 8.43 8.18 1x9nA1 GLY 473 HA2 0.00 -0.01 0.29 -0.51 4.01 3.79 1x9nA1 GLY 473 HA3 0.00 0.16 0.42 -0.51 4.01 4.08 1x9nA1 GLN 474 H 0.03 0.16 -0.23 -0.55 8.47 7.89 1x9nA1 GLN 474 HA 0.02 0.05 0.60 -0.75 4.36 4.27 1x9nA1 GLN 474 HB2 0.02 0.02 -0.01 -0.04 2.15 2.13 1x9nA1 GLN 474 HB3 0.00 -0.10 0.04 -0.04 2.02 1.93 1x9nA1 GLN 474 HG2 0.02 -0.01 -0.23 -0.04 2.40 2.13 1x9nA1 GLN 474 HG3 0.03 0.24 -0.12 -0.04 2.39 2.49 1x9nA1 GLN 474 HE21 0.02 -0.06 -0.06 -0.04 6.97 6.84 1x9nA1 GLN 474 HE22 0.03 0.57 -0.02 -0.04 7.69 8.23 1x9nA1 GLU 475 H 0.02 0.07 0.15 -0.55 8.60 8.29 1x9nA1 GLU 475 HA 0.07 0.06 0.60 -0.75 4.29 4.26 1x9nA1 GLU 475 HB2 0.02 -0.04 0.08 -0.04 2.09 2.11 1x9nA1 GLU 475 HB3 0.04 0.05 0.03 -0.04 1.99 2.07 1x9nA1 GLU 475 HG2 0.02 0.04 0.06 -0.04 2.34 2.41 1x9nA1 GLU 475 HG3 0.02 -0.03 0.05 -0.04 2.34 2.34 1x9nA1 PHE 476 H 0.18 0.06 0.15 -0.55 8.34 8.18 1x9nA1 PHE 476 HA -0.01 0.04 0.43 -0.75 4.62 4.33 1x9nA1 PHE 476 HB2 -0.01 0.11 0.10 -0.04 3.15 3.31 1x9nA1 PHE 476 HB3 -0.01 -0.07 0.12 -0.04 3.06 3.06 1x9nA1 PHE 476 HD2 -0.02 0.10 -0.13 -0.04 7.28 7.19 1x9nA1 PHE 476 HE2 -0.06 -0.01 -0.02 -0.04 7.38 7.24 1x9nA1 PHE 476 HZ -0.08 0.01 0.03 -0.04 7.32 7.23 1x9nA1 PRO 477 HA -1.66 0.11 0.41 -0.51 4.44 2.79 1x9nA1 PRO 477 HB2 -0.60 0.09 -0.06 -0.04 2.28 1.67 1x9nA1 PRO 477 HB3 -1.50 -0.01 0.08 -0.04 2.02 0.56 1x9nA1 PRO 477 HG2 -0.27 0.04 -0.02 -0.04 2.03 1.73 1x9nA1 PRO 477 HG3 -0.29 -0.02 0.05 -0.04 2.03 1.73 1x9nA1 PRO 477 HD2 -0.14 0.06 0.25 -0.04 3.68 3.81 1x9nA1 PRO 477 HD3 -0.12 0.05 0.22 -0.04 3.65 3.77 1x9nA1 PRO 478 HA -0.07 0.14 0.20 -0.51 4.44 4.21 1x9nA1 PRO 478 HB2 -0.05 0.01 0.10 -0.04 2.28 2.30 1x9nA1 PRO 478 HB3 -0.01 0.09 0.07 -0.04 2.02 2.12 1x9nA1 PRO 478 HG2 -0.03 0.00 0.11 -0.04 2.03 2.07 1x9nA1 PRO 478 HG3 0.01 0.15 0.10 -0.04 2.03 2.25 1x9nA1 PRO 478 HD2 -0.28 0.03 0.14 -0.04 3.68 3.53 1x9nA1 PRO 478 HD3 -0.45 0.09 0.22 -0.04 3.65 3.47 1x9nA1 ALA 479 H -0.05 0.14 0.12 -0.55 8.40 8.06 1x9nA1 ALA 479 HA -0.07 0.15 0.47 -0.75 4.34 4.14 1x9nA1 ALA 479 HB3 -0.04 -0.00 0.11 -0.04 1.41 1.44 1x9nA1 VAL 481 HA 0.02 -0.01 0.29 -0.75 4.13 3.67 1x9nA1 VAL 481 HB -0.02 -0.01 -0.04 -0.04 2.12 2.01 1x9nA1 VAL 481 HG13 0.02 -0.03 -0.11 -0.04 0.97 0.81 1x9nA1 VAL 481 HG23 -0.04 0.01 0.08 -0.04 0.95 0.95 1x9nA1 ASP 482 H 0.03 0.22 0.10 -0.55 8.40 8.20 1x9nA1 ASP 482 HA 0.09 0.18 0.80 -0.75 4.63 4.95 1x9nA1 ASP 482 HB2 0.06 0.11 -0.09 -0.04 2.71 2.75 1x9nA1 ASP 482 HB3 0.04 -0.03 0.20 -0.04 2.70 2.87 1x9nA1 ALA 483 H 0.13 0.72 0.27 -0.55 8.40 8.97 1x9nA1 ALA 483 HA -0.01 0.04 0.53 -0.75 4.34 4.15 1x9nA1 ALA 483 HB3 0.19 0.04 0.18 -0.04 1.41 1.79 1x9nA1 GLY 484 H 0.14 0.01 -0.53 -0.55 8.43 7.50 1x9nA1 GLY 484 HA2 -0.17 0.12 0.55 -0.51 4.01 4.00 1x9nA1 GLY 484 HA3 0.22 -0.03 0.22 -0.51 4.01 3.91 1x9nA1 LYS 485 H 0.01 0.41 -0.13 -0.55 8.42 8.16 1x9nA1 LYS 485 HA 0.01 -0.07 0.39 -0.75 4.32 3.89 1x9nA1 LYS 485 HB2 -0.00 0.30 0.23 -0.04 1.87 2.36 1x9nA1 LYS 485 HB3 -0.03 -0.01 0.07 -0.04 1.79 1.78 1x9nA1 LYS 485 HG2 0.01 -0.07 0.07 -0.04 1.46 1.42 1x9nA1 LYS 485 HG3 0.01 0.03 0.06 -0.04 1.46 1.52 1x9nA1 LYS 485 HD2 -0.02 0.01 -0.10 -0.04 1.69 1.53 1x9nA1 LYS 485 HD3 -0.01 -0.06 -0.03 -0.04 1.68 1.54 1x9nA1 LYS 485 HE2 -0.01 0.07 0.01 -0.04 2.99 3.03 1x9nA1 LYS 485 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.89 1x9nA1 GLY 486 H -0.01 0.12 0.16 -0.55 8.43 8.16 1x9nA1 GLY 486 HA2 -0.02 -0.07 0.35 -0.51 4.01 3.76 1x9nA1 GLY 486 HA3 -0.04 0.19 0.72 -0.51 4.01 4.36 1x9nA1 LYS 487 H -0.06 0.49 -0.36 -0.55 8.42 7.93 1x9nA1 LYS 487 HA -0.04 -0.07 0.53 -0.75 4.32 3.98 1x9nA1 LYS 487 HB2 -0.03 0.50 0.20 -0.04 1.87 2.50 1x9nA1 LYS 487 HB3 0.04 -0.02 -0.04 -0.04 1.79 1.72 1x9nA1 LYS 487 HG2 -0.00 -0.15 -0.21 -0.04 1.46 1.05 1x9nA1 LYS 487 HG3 -0.12 -0.03 0.02 -0.04 1.46 1.29 1x9nA1 LYS 487 HD2 -0.34 0.16 0.06 -0.04 1.69 1.53 1x9nA1 LYS 487 HD3 -0.01 -0.06 -0.02 -0.04 1.68 1.55 1x9nA1 LYS 487 HE2 -0.70 0.09 -0.00 -0.04 2.99 2.34 1x9nA1 LYS 487 HE3 -1.47 0.01 -0.02 -0.04 2.99 1.46 1x9nA1 THR 488 H -0.00 0.06 0.19 -0.55 8.28 7.98 1x9nA1 THR 488 HA 0.01 0.21 0.65 -0.75 4.39 4.50 1x9nA1 THR 488 HB 0.01 -0.08 0.22 -0.04 4.32 4.43 1x9nA1 THR 488 HG23 -0.00 0.05 0.12 -0.04 1.22 1.35 1x9nA1 ALA 489 H 0.02 0.15 0.15 -0.55 8.40 8.17 1x9nA1 ALA 489 HA 0.04 0.20 0.26 -0.75 4.34 4.08 1x9nA1 ALA 489 HB3 0.02 0.02 0.09 -0.04 1.41 1.51 1x9nA1 GLU 490 H 0.02 0.09 0.03 -0.55 8.60 8.19 1x9nA1 GLU 490 HA 0.03 0.12 0.45 -0.75 4.29 4.13 1x9nA1 GLU 490 HB2 0.02 0.00 0.13 -0.04 2.09 2.19 1x9nA1 GLU 490 HB3 0.02 -0.01 0.02 -0.04 1.99 1.98 1x9nA1 GLU 490 HG2 0.01 0.03 0.02 -0.04 2.34 2.36 1x9nA1 GLU 490 HG3 0.02 0.03 -0.07 -0.04 2.34 2.28 1x9nA1 ALA 491 H 0.04 -0.02 -0.44 -0.55 8.40 7.43 1x9nA1 ALA 491 HA 0.06 0.05 0.34 -0.75 4.34 4.04 1x9nA1 ALA 491 HB3 0.03 0.06 0.07 -0.04 1.41 1.52 1x9nA1 ARG 492 H 0.09 0.64 -0.18 -0.55 8.46 8.45 1x9nA1 ARG 492 HA 0.36 0.03 0.33 -0.75 4.34 4.30 1x9nA1 ARG 492 HB2 0.14 0.08 0.04 -0.04 1.90 2.12 1x9nA1 ARG 492 HB3 0.10 0.05 0.10 -0.04 1.80 2.02 1x9nA1 ARG 492 HG2 0.16 -0.01 -0.26 -0.04 1.67 1.52 1x9nA1 ARG 492 HG3 0.33 -0.01 -0.00 -0.04 1.67 1.94 1x9nA1 ARG 492 HD2 0.09 -0.01 -0.07 -0.04 3.22 3.19 1x9nA1 ARG 492 HD3 0.08 -0.02 -0.08 -0.04 3.22 3.16 1x9nA1 LYS 493 H 0.08 0.49 -0.30 -0.55 8.42 8.13 1x9nA1 LYS 493 HA 0.03 0.02 0.37 -0.75 4.32 3.99 1x9nA1 LYS 493 HB2 0.03 0.05 0.19 -0.04 1.87 2.10 1x9nA1 LYS 493 HB3 0.03 -0.00 0.06 -0.04 1.79 1.84 1x9nA1 LYS 493 HG2 0.00 0.01 0.04 -0.04 1.46 1.47 1x9nA1 LYS 493 HG3 0.01 -0.03 -0.00 -0.04 1.46 1.39 1x9nA1 LYS 493 HD2 0.00 0.02 -0.09 -0.04 1.69 1.58 1x9nA1 LYS 493 HD3 -0.01 -0.00 -0.04 -0.04 1.68 1.59 1x9nA1 LYS 493 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1x9nA1 LYS 493 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1x9nA1 THR 494 H 0.07 0.54 -0.02 -0.55 8.28 8.33 1x9nA1 THR 494 HA 0.03 -0.00 0.36 -0.75 4.39 4.03 1x9nA1 THR 494 HB 0.10 0.08 0.20 -0.04 4.32 4.67 1x9nA1 THR 494 HG23 0.07 -0.01 -0.15 -0.04 1.22 1.09 1x9nA1 TRP 495 H 0.27 0.54 -0.01 -0.55 7.97 8.22 1x9nA1 TRP 495 HA 0.00 -0.03 0.38 -0.75 4.62 4.22 1x9nA1 TRP 495 HB2 0.00 -0.05 0.09 -0.04 3.23 3.23 1x9nA1 TRP 495 HB3 0.00 0.08 0.12 -0.04 3.23 3.39 1x9nA1 TRP 495 HD1 0.00 -0.06 0.03 -0.04 7.22 7.16 1x9nA1 TRP 495 HE1 0.01 -0.01 -0.03 -0.04 10.20 10.13 1x9nA1 TRP 495 HE3 0.00 -0.01 -0.00 -0.04 7.59 7.54 1x9nA1 TRP 495 HZ2 0.01 0.05 -0.03 -0.04 7.44 7.43 1x9nA1 TRP 495 HZ3 0.00 -0.11 -0.16 -0.04 7.13 6.83 1x9nA1 TRP 495 HH2 0.01 0.15 -0.24 -0.04 7.19 7.07 1x9nA1 LEU 496 H 0.00 0.63 -0.31 -0.55 8.37 8.14 1x9nA1 LEU 496 HA -0.77 -0.02 0.28 -0.75 4.35 3.09 1x9nA1 LEU 496 HB2 -0.10 0.18 0.22 -0.04 1.64 1.89 1x9nA1 LEU 496 HB3 -0.20 -0.09 -0.02 -0.04 1.64 1.29 1x9nA1 LEU 496 HG -0.07 0.13 0.03 -0.04 1.64 1.69 1x9nA1 LEU 496 HD13 -0.07 -0.03 -0.06 -0.04 0.93 0.73 1x9nA1 LEU 496 HD23 -0.74 -0.02 -0.06 -0.04 0.89 0.02 1x9nA1 GLU 497 H -0.08 0.59 0.04 -0.55 8.60 8.61 1x9nA1 GLU 497 HA -0.10 -0.04 0.44 -0.75 4.29 3.83 1x9nA1 GLU 497 HB2 -0.03 -0.00 -0.04 -0.04 2.09 1.98 1x9nA1 GLU 497 HB3 -0.04 -0.07 0.10 -0.04 1.99 1.93 1x9nA1 GLU 497 HG2 -0.04 0.34 0.16 -0.04 2.34 2.76 1x9nA1 GLU 497 HG3 -0.01 -0.10 0.06 -0.04 2.34 2.25 1x9nA1 GLU 498 H -0.07 0.58 -0.18 -0.55 8.60 8.38 1x9nA1 GLU 498 HA -0.02 0.00 0.52 -0.75 4.29 4.03 1x9nA1 GLU 498 HB2 0.02 0.16 0.20 -0.04 2.09 2.42 1x9nA1 GLU 498 HB3 0.03 -0.04 -0.00 -0.04 1.99 1.94 1x9nA1 GLU 498 HG2 0.03 -0.04 0.01 -0.04 2.34 2.30 1x9nA1 GLU 498 HG3 0.02 -0.03 -0.02 -0.04 2.34 2.27 1x9nA1 GLN 499 H -0.27 0.51 0.01 -0.55 8.47 8.19 1x9nA1 GLN 499 HA -0.09 -0.02 0.40 -0.75 4.36 3.90 1x9nA1 GLN 499 HB2 -0.43 0.14 0.07 -0.04 2.15 1.89 1x9nA1 GLN 499 HB3 -0.23 -0.08 -0.02 -0.04 2.02 1.66 1x9nA1 GLN 499 HG2 -0.44 0.07 0.09 -0.04 2.40 2.08 1x9nA1 GLN 499 HG3 -0.95 -0.02 -0.05 -0.04 2.39 1.33 1x9nA1 GLN 499 HE21 0.12 -0.04 -0.04 -0.04 6.97 6.97 1x9nA1 GLN 499 HE22 0.08 -0.02 -0.08 -0.04 7.69 7.63 1x9nA1 GLY 500 H -0.16 0.42 -0.45 -0.55 8.43 7.69 1x9nA1 GLY 500 HA2 -0.10 -0.09 0.15 -0.51 4.01 3.46 1x9nA1 GLY 500 HA3 -0.10 0.03 0.21 -0.51 4.01 3.64 1x9nA1 ILE 502 HA 0.00 -0.09 0.31 -0.75 4.18 3.64 1x9nA1 ILE 502 HB -0.02 0.21 0.05 -0.04 1.89 2.09 1x9nA1 ILE 502 HG12 0.01 -0.10 0.07 -0.04 1.49 1.43 1x9nA1 ILE 502 HG13 -0.02 0.30 0.12 -0.04 1.21 1.58 1x9nA1 ILE 502 HG23 0.01 -0.03 -0.18 -0.04 0.93 0.70 1x9nA1 ILE 502 HD13 0.02 -0.02 -0.04 -0.04 0.88 0.80 1x9nA1 LEU 503 H -0.03 0.47 -0.27 -0.55 8.37 8.00 1x9nA1 LEU 503 HA 0.02 -0.00 0.38 -0.75 4.35 3.99 1x9nA1 LEU 503 HB2 -0.03 0.01 0.06 -0.04 1.64 1.64 1x9nA1 LEU 503 HB3 -0.04 0.14 0.12 -0.04 1.64 1.81 1x9nA1 LEU 503 HG -0.04 -0.04 -0.26 -0.04 1.64 1.26 1x9nA1 LEU 503 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.87 1x9nA1 LEU 503 HD23 -0.07 0.01 -0.08 -0.04 0.89 0.70 1x9nA1 LYS 504 H -0.02 0.81 0.23 -0.55 8.42 8.88 1x9nA1 LYS 504 HA 0.02 -0.04 0.17 -0.75 4.32 3.72 1x9nA1 LYS 504 HB2 -0.02 0.14 -0.00 -0.04 1.87 1.94 1x9nA1 LYS 504 HB3 -0.01 -0.06 -0.05 -0.04 1.79 1.64 1x9nA1 LYS 504 HG2 -0.07 -0.10 -0.01 -0.04 1.46 1.25 1x9nA1 LYS 504 HG3 -0.06 0.11 0.02 -0.04 1.46 1.48 1x9nA1 LYS 504 HD2 -0.06 0.02 0.03 -0.04 1.69 1.64 1x9nA1 LYS 504 HD3 -0.04 0.04 0.00 -0.04 1.68 1.64 1x9nA1 LYS 504 HE2 -0.06 -0.07 0.07 -0.04 2.99 2.88 1x9nA1 LYS 504 HE3 -0.08 -0.10 0.11 -0.04 2.99 2.88 1x9nA1 GLN 505 H 0.01 0.29 -0.28 -0.55 8.47 7.94 1x9nA1 GLN 505 HA 0.02 -0.04 0.43 -0.75 4.36 4.02 1x9nA1 GLN 505 HB2 0.00 -0.03 -0.01 -0.04 2.15 2.07 1x9nA1 GLN 505 HB3 0.01 0.18 0.00 -0.04 2.02 2.18 1x9nA1 GLN 505 HG2 0.01 0.02 -0.06 -0.04 2.40 2.33 1x9nA1 GLN 505 HG3 0.02 0.04 -0.15 -0.04 2.39 2.26 1x9nA1 GLN 505 HE21 0.02 0.01 0.09 -0.04 6.97 7.05 1x9nA1 GLN 505 HE22 0.03 0.05 0.02 -0.04 7.69 7.74 1x9nA1 THR 506 H 0.04 0.49 -0.35 -0.55 8.28 7.91 1x9nA1 THR 506 HA 0.02 0.04 0.34 -0.75 4.39 4.04 1x9nA1 THR 506 HB 0.06 0.02 0.07 -0.04 4.32 4.43 1x9nA1 THR 506 HG23 0.02 -0.01 -0.11 -0.04 1.22 1.08 1x9nA1 PHE 507 H 0.18 0.62 -0.01 -0.55 8.34 8.58 1x9nA1 PHE 507 HA -0.02 0.15 0.16 -0.75 4.62 4.16 1x9nA1 PHE 507 HB2 -0.03 -0.00 0.02 -0.04 3.15 3.10 1x9nA1 PHE 507 HB3 -0.03 0.12 -0.02 -0.04 3.06 3.09 1x9nA1 PHE 507 HD2 -0.03 0.04 -0.16 -0.04 7.28 7.09 1x9nA1 PHE 507 HE2 -0.02 -0.07 -0.13 -0.04 7.38 7.11 1x9nA1 PHE 507 HZ -0.01 0.02 -0.12 -0.04 7.32 7.16 1x9nA1 CYS 508 H 0.09 0.21 -0.86 -0.55 8.50 7.39 1x9nA1 CYS 508 HA -0.02 -0.02 0.27 -0.75 4.58 4.06 1x9nA1 CYS 508 HB2 0.03 0.22 0.13 -0.04 2.97 3.31 1x9nA1 CYS 508 HB3 0.00 -0.05 -0.01 -0.04 2.97 2.87 1x9nA1 GLU 509 H -0.02 0.37 -0.13 -0.55 8.60 8.27 1x9nA1 GLU 509 HA -0.04 -0.01 0.59 -0.75 4.29 4.09 1x9nA1 GLU 509 HB2 -0.02 0.08 -0.03 -0.04 2.09 2.07 1x9nA1 GLU 509 HB3 -0.01 -0.14 0.08 -0.04 1.99 1.88 1x9nA1 GLU 509 HG2 0.01 -0.09 0.04 -0.04 2.34 2.26 1x9nA1 GLU 509 HG3 0.01 0.26 0.17 -0.04 2.34 2.74 1x9nA1 VAL 510 H -0.10 0.67 -0.21 -0.55 8.24 8.06 1x9nA1 VAL 510 HA -0.15 0.24 0.74 -0.75 4.13 4.20 1x9nA1 VAL 510 HB -0.06 -0.03 0.02 -0.04 2.12 2.01 1x9nA1 VAL 510 HG13 -0.07 -0.04 -0.05 -0.04 0.97 0.76 1x9nA1 VAL 510 HG23 -0.05 -0.02 -0.37 -0.04 0.95 0.47 1x9nA1 PRO 511 HA -2.06 -0.03 0.52 -0.51 4.44 2.35 1x9nA1 PRO 511 HB2 -0.50 -0.13 0.18 -0.04 2.28 1.79 1x9nA1 PRO 511 HB3 -0.66 0.03 0.10 -0.04 2.02 1.45 1x9nA1 PRO 511 HG2 -0.26 -0.04 0.00 -0.04 2.03 1.70 1x9nA1 PRO 511 HG3 -0.22 -0.11 -0.02 -0.04 2.03 1.63 1x9nA1 PRO 511 HD2 -0.22 0.30 -0.03 -0.04 3.68 3.69 1x9nA1 PRO 511 HD3 -0.23 0.20 -0.57 -0.04 3.65 3.01 1x9nA1 ASP 512 H -0.26 0.43 0.10 -0.55 8.40 8.12 1x9nA1 ASP 512 HA 0.02 0.03 0.75 -0.75 4.63 4.68 1x9nA1 ASP 512 HB2 -0.10 0.18 -0.41 -0.04 2.71 2.34 1x9nA1 ASP 512 HB3 -0.06 0.07 -0.07 -0.04 2.70 2.59 1x9nA1 LEU 513 H 0.18 0.22 0.09 -0.55 8.37 8.30 1x9nA1 LEU 513 HA 0.08 0.05 0.29 -0.75 4.35 4.02 1x9nA1 LEU 513 HB2 -0.13 -0.00 0.08 -0.04 1.64 1.55 1x9nA1 LEU 513 HB3 -0.22 0.04 -0.09 -0.04 1.64 1.33 1x9nA1 LEU 513 HG -0.19 0.02 -0.04 -0.04 1.64 1.39 1x9nA1 LEU 513 HD13 0.15 0.00 -0.08 -0.04 0.93 0.97 1x9nA1 LEU 513 HD23 -0.37 0.02 -0.10 -0.04 0.89 0.40 1x9nA1 ASP 514 H 0.18 0.07 -0.10 -0.55 8.40 8.01 1x9nA1 ASP 514 HA 0.11 0.05 0.42 -0.75 4.63 4.45 1x9nA1 ASP 514 HB2 0.10 -0.06 -0.03 -0.04 2.71 2.68 1x9nA1 ASP 514 HB3 0.08 0.08 -0.08 -0.04 2.70 2.74 1x9nA1 ARG 515 H 0.05 0.14 -0.49 -0.55 8.46 7.61 1x9nA1 ARG 515 HA 0.03 0.09 0.57 -0.75 4.34 4.28 1x9nA1 ARG 515 HB2 0.00 0.17 0.13 -0.04 1.90 2.16 1x9nA1 ARG 515 HB3 0.01 0.03 -0.05 -0.04 1.80 1.75 1x9nA1 ARG 515 HG2 0.02 -0.03 -0.09 -0.04 1.67 1.53 1x9nA1 ARG 515 HG3 0.00 -0.09 -0.05 -0.04 1.67 1.49 1x9nA1 ARG 515 HD2 -0.04 0.05 -0.05 -0.04 3.22 3.14 1x9nA1 ARG 515 HD3 -0.01 0.03 -0.04 -0.04 3.22 3.16 1x9nA1 ILE 516 H 0.05 0.42 0.12 -0.55 8.25 8.29 1x9nA1 ILE 516 HA 0.05 0.08 0.26 -0.75 4.18 3.82 1x9nA1 ILE 516 HB 0.09 -0.07 0.11 -0.04 1.89 1.99 1x9nA1 ILE 516 HG12 0.21 -0.06 -0.05 -0.04 1.49 1.55 1x9nA1 ILE 516 HG13 0.08 -0.00 -0.07 -0.04 1.21 1.18 1x9nA1 ILE 516 HG23 0.05 -0.01 -0.20 -0.04 0.93 0.72 1x9nA1 ILE 516 HD13 0.02 0.03 -0.01 -0.04 0.88 0.88 1x9nA1 ILE 517 H 0.03 0.56 -0.09 -0.55 8.25 8.20 1x9nA1 ILE 517 HA 0.01 -0.05 0.02 -0.75 4.18 3.41 1x9nA1 ILE 517 HB -0.00 0.14 0.04 -0.04 1.89 2.03 1x9nA1 ILE 517 HG12 -0.04 0.05 0.05 -0.04 1.49 1.51 1x9nA1 ILE 517 HG13 -0.09 -0.05 -0.08 -0.04 1.21 0.95 1x9nA1 ILE 517 HG23 -0.02 -0.03 -0.13 -0.04 0.93 0.70 1x9nA1 ILE 517 HD13 -0.03 -0.03 -0.08 -0.04 0.88 0.70 1x9nA1 PRO 518 HA 0.02 0.00 0.33 -0.51 4.44 4.28 1x9nA1 PRO 518 HB2 0.03 0.02 -0.01 -0.04 2.28 2.28 1x9nA1 PRO 518 HB3 0.03 -0.04 0.09 -0.04 2.02 2.06 1x9nA1 PRO 518 HG2 0.04 0.18 0.03 -0.04 2.03 2.24 1x9nA1 PRO 518 HG3 0.04 0.16 0.13 -0.04 2.03 2.31 1x9nA1 PRO 518 HD2 0.03 -0.03 -0.93 -0.04 3.68 2.71 1x9nA1 PRO 518 HD3 0.03 0.06 0.03 -0.04 3.65 3.73 1x9nA1 VAL 519 H 0.05 0.45 -0.28 -0.55 8.24 7.91 1x9nA1 VAL 519 HA 0.15 0.01 0.43 -0.75 4.13 3.96 1x9nA1 VAL 519 HB 0.07 0.07 0.09 -0.04 2.12 2.30 1x9nA1 VAL 519 HG13 0.08 0.01 -0.11 -0.04 0.97 0.90 1x9nA1 VAL 519 HG23 0.06 0.08 0.07 -0.04 0.95 1.11 1x9nA1 LEU 520 H 0.05 0.73 -0.03 -0.55 8.37 8.57 1x9nA1 LEU 520 HA 0.05 0.03 0.28 -0.75 4.35 3.96 1x9nA1 LEU 520 HB2 0.03 0.00 -0.07 -0.04 1.64 1.56 1x9nA1 LEU 520 HB3 0.02 0.04 0.08 -0.04 1.64 1.74 1x9nA1 LEU 520 HG 0.02 0.03 -0.28 -0.04 1.64 1.36 1x9nA1 LEU 520 HD13 0.02 -0.02 -0.20 -0.04 0.93 0.69 1x9nA1 LEU 520 HD23 -0.01 -0.01 -0.12 -0.04 0.89 0.72 1x9nA1 LEU 521 H 0.02 0.67 0.03 -0.55 8.37 8.54 1x9nA1 LEU 521 HA 0.01 -0.04 0.39 -0.75 4.35 3.96 1x9nA1 LEU 521 HB2 0.01 0.10 0.08 -0.04 1.64 1.79 1x9nA1 LEU 521 HB3 -0.00 -0.04 -0.07 -0.04 1.64 1.49 1x9nA1 LEU 521 HG 0.00 0.01 -0.01 -0.04 1.64 1.61 1x9nA1 LEU 521 HD13 0.01 -0.00 -0.06 -0.04 0.93 0.83 1x9nA1 LEU 521 HD23 0.01 -0.02 0.04 -0.04 0.89 0.88 1x9nA1 GLU 522 H 0.00 0.31 -0.64 -0.55 8.60 7.72 1x9nA1 GLU 522 HA -0.11 0.02 0.46 -0.75 4.29 3.91 1x9nA1 GLU 522 HB2 -0.09 -0.06 0.09 -0.04 2.09 1.99 1x9nA1 GLU 522 HB3 -0.05 0.08 0.19 -0.04 1.99 2.17 1x9nA1 GLU 522 HG2 -1.21 0.00 -0.23 -0.04 2.34 0.87 1x9nA1 GLU 522 HG3 -0.41 -0.04 0.04 -0.04 2.34 1.89 1x9nA1 HIS 523 H 0.05 0.60 0.07 -0.55 8.41 8.58 1x9nA1 HIS 523 HA -0.07 0.14 0.93 -0.75 4.63 4.87 1x9nA1 HIS 523 HB2 -0.10 0.11 -0.12 -0.04 3.26 3.11 1x9nA1 HIS 523 HB3 -0.14 -0.13 -0.01 -0.04 3.20 2.87 1x9nA1 HIS 523 HD2 -0.14 0.10 0.03 -0.04 6.97 6.91 1x9nA1 HIS 523 HE1 -0.27 -0.07 -0.05 -0.04 7.75 7.32 1x9nA1 GLY 524 H 0.04 0.71 0.07 -0.55 8.43 8.71 1x9nA1 GLY 524 HA2 0.04 0.08 0.34 -0.51 4.01 3.96 1x9nA1 GLY 524 HA3 0.05 0.05 0.44 -0.51 4.01 4.05 1x9nA1 LEU 525 H 0.04 0.21 0.10 -0.55 8.37 8.18 1x9nA1 LEU 525 HA 0.03 0.04 0.18 -0.75 4.35 3.85 1x9nA1 LEU 525 HB2 0.01 0.04 0.06 -0.04 1.64 1.70 1x9nA1 LEU 525 HB3 0.03 -0.01 0.09 -0.04 1.64 1.71 1x9nA1 LEU 525 HG -0.00 0.03 -0.14 -0.04 1.64 1.49 1x9nA1 LEU 525 HD13 -0.00 -0.04 -0.02 -0.04 0.93 0.83 1x9nA1 LEU 525 HD23 -0.06 0.06 -0.05 -0.04 0.89 0.80 1x9nA1 GLU 526 H 0.06 0.10 -0.10 -0.55 8.60 8.11 1x9nA1 GLU 526 HA 0.05 0.05 0.27 -0.75 4.29 3.90 1x9nA1 GLU 526 HB2 0.07 -0.00 0.09 -0.04 2.09 2.21 1x9nA1 GLU 526 HB3 0.06 0.05 -0.08 -0.04 1.99 1.98 1x9nA1 GLU 526 HG2 0.07 -0.00 0.00 -0.04 2.34 2.37 1x9nA1 GLU 526 HG3 0.06 -0.01 0.01 -0.04 2.34 2.37 1x9nA1 ARG 527 H 0.08 0.30 -0.32 -0.55 8.46 7.97 1x9nA1 ARG 527 HA 0.08 0.09 0.75 -0.75 4.34 4.50 1x9nA1 ARG 527 HB2 0.12 0.19 0.04 -0.04 1.90 2.21 1x9nA1 ARG 527 HB3 0.21 -0.04 0.08 -0.04 1.80 2.01 1x9nA1 ARG 527 HG2 0.08 -0.03 -0.00 -0.04 1.67 1.68 1x9nA1 ARG 527 HG3 0.08 -0.05 -0.15 -0.04 1.67 1.50 1x9nA1 ARG 527 HD2 0.17 0.02 -0.00 -0.04 3.22 3.36 1x9nA1 ARG 527 HD3 0.09 -0.05 -0.02 -0.04 3.22 3.20 1x9nA1 LEU 528 H 0.07 0.46 -0.46 -0.55 8.37 7.89 1x9nA1 LEU 528 HA 0.07 0.02 0.14 -0.75 4.35 3.83 1x9nA1 LEU 528 HB2 0.05 -0.02 -0.04 -0.04 1.64 1.59 1x9nA1 LEU 528 HB3 0.04 0.13 0.04 -0.04 1.64 1.80 1x9nA1 LEU 528 HG 0.04 0.01 -0.51 -0.04 1.64 1.14 1x9nA1 LEU 528 HD13 0.05 -0.03 -0.16 -0.04 0.93 0.76 1x9nA1 LEU 528 HD23 0.04 -0.02 -0.12 -0.04 0.89 0.75 1x9nA1 PRO 529 HA 0.01 0.17 0.45 -0.51 4.44 4.56 1x9nA1 PRO 529 HB2 0.01 -0.02 -0.01 -0.04 2.28 2.22 1x9nA1 PRO 529 HB3 0.01 -0.01 0.04 -0.04 2.02 2.02 1x9nA1 PRO 529 HG2 0.02 0.05 0.02 -0.04 2.03 2.08 1x9nA1 PRO 529 HG3 0.02 0.03 -0.00 -0.04 2.03 2.04 1x9nA1 PRO 529 HD2 0.04 0.17 -0.22 -0.04 3.68 3.64 1x9nA1 PRO 529 HD3 0.04 0.20 0.02 -0.04 3.65 3.87 1x9nA1 GLU 530 H 0.01 0.21 -0.29 -0.55 8.60 7.98 1x9nA1 GLU 530 HA -0.11 -0.03 0.30 -0.75 4.29 3.69 1x9nA1 GLU 530 HB2 -0.42 0.09 -0.07 -0.04 2.09 1.66 1x9nA1 GLU 530 HB3 -0.22 -0.09 0.07 -0.04 1.99 1.72 1x9nA1 GLU 530 HG2 -0.02 -0.07 0.04 -0.04 2.34 2.25 1x9nA1 GLU 530 HG3 0.05 0.17 0.10 -0.04 2.34 2.61 1x9nA1 HIS 531 H 0.03 0.42 -0.57 -0.55 8.41 7.75 1x9nA1 HIS 531 HA -0.09 0.11 0.83 -0.75 4.63 4.72 1x9nA1 HIS 531 HB2 -0.27 0.09 -0.01 -0.04 3.26 3.03 1x9nA1 HIS 531 HB3 -0.23 -0.08 0.13 -0.04 3.20 2.98 1x9nA1 HIS 531 HD2 -0.20 -0.04 -0.04 -0.04 6.97 6.64 1x9nA1 HIS 531 HE1 -0.07 -0.05 -0.05 -0.04 7.75 7.53 1x9nA1 CYS 532 H -0.01 0.54 -0.28 -0.55 8.50 8.20 1x9nA1 CYS 532 HA 0.01 0.03 0.59 -0.75 4.58 4.45 1x9nA1 CYS 532 HB2 0.03 0.07 -0.27 -0.04 2.97 2.77 1x9nA1 CYS 532 HB3 0.02 -0.08 0.01 -0.04 2.97 2.88 1x9nA1 LYS 533 H -0.01 0.15 0.00 -0.55 8.42 8.01 1x9nA1 LYS 533 HA -0.01 0.22 1.03 -0.75 4.32 4.80 1x9nA1 LYS 533 HB2 -0.00 0.08 -0.08 -0.04 1.87 1.83 1x9nA1 LYS 533 HB3 0.01 -0.09 0.08 -0.04 1.79 1.74 1x9nA1 LYS 533 HG2 -0.02 -0.18 -0.50 -0.04 1.46 0.71 1x9nA1 LYS 533 HG3 -0.02 -0.01 -0.13 -0.04 1.46 1.26 1x9nA1 LYS 533 HD2 -0.01 -0.06 -0.09 -0.04 1.69 1.49 1x9nA1 LYS 533 HD3 -0.04 0.30 -0.16 -0.04 1.68 1.74 1x9nA1 LYS 533 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.87 1x9nA1 LYS 533 HE3 -0.01 -0.09 -0.03 -0.04 2.99 2.82 1x9nA1 LEU 534 H 0.00 0.06 0.10 -0.55 8.37 7.99 1x9nA1 LEU 534 HA -0.07 0.18 0.48 -0.75 4.35 4.19 1x9nA1 LEU 534 HB2 0.02 -0.03 0.15 -0.04 1.64 1.73 1x9nA1 LEU 534 HB3 0.03 -0.05 -0.01 -0.04 1.64 1.56 1x9nA1 LEU 534 HG -0.17 -0.06 -0.14 -0.04 1.64 1.23 1x9nA1 LEU 534 HD13 -0.07 -0.00 0.05 -0.04 0.93 0.87 1x9nA1 LEU 534 HD23 0.05 -0.03 0.02 -0.04 0.89 0.90 1x9nA1 SER 535 H -0.13 0.31 0.10 -0.55 8.46 8.20 1x9nA1 SER 535 HA -0.31 0.06 0.17 -0.75 4.49 3.65 1x9nA1 SER 535 HB2 -0.06 0.10 -0.10 -0.04 3.95 3.85 1x9nA1 SER 535 HB3 -0.08 -0.03 -0.04 -0.04 3.93 3.74 1x9nA1 PRO 536 HA 0.25 0.05 0.29 -0.51 4.44 4.52 1x9nA1 PRO 536 HB2 -0.03 -0.00 -0.24 -0.04 2.28 1.97 1x9nA1 PRO 536 HB3 -0.19 0.05 -0.07 -0.04 2.02 1.77 1x9nA1 PRO 536 HG2 -0.08 0.00 0.05 -0.04 2.03 1.96 1x9nA1 PRO 536 HG3 -0.09 0.01 -0.04 -0.04 2.03 1.87 1x9nA1 PRO 536 HD2 -0.33 0.16 0.08 -0.04 3.68 3.55 1x9nA1 PRO 536 HD3 -1.25 0.10 -0.07 -0.04 3.65 2.39 1x9nA1 GLY 537 H -0.02 0.15 0.03 -0.55 8.43 8.05 1x9nA1 GLY 537 HA2 -0.01 -0.07 0.30 -0.51 4.01 3.72 1x9nA1 GLY 537 HA3 -0.03 0.18 0.75 -0.51 4.01 4.40 1x9nA1 ILE 538 H -0.14 0.65 -0.02 -0.55 8.25 8.18 1x9nA1 ILE 538 HA -0.28 0.16 0.87 -0.75 4.18 4.18 1x9nA1 ILE 538 HB -0.14 0.05 0.12 -0.04 1.89 1.87 1x9nA1 ILE 538 HG12 -0.08 -0.04 -0.04 -0.04 1.49 1.28 1x9nA1 ILE 538 HG13 -0.09 -0.09 -0.34 -0.04 1.21 0.65 1x9nA1 ILE 538 HG23 -0.17 0.05 -0.07 -0.04 0.93 0.71 1x9nA1 ILE 538 HD13 -0.07 0.02 -0.06 -0.04 0.88 0.73 1x9nA1 PRO 539 HA -0.54 -0.03 0.44 -0.51 4.44 3.80 1x9nA1 PRO 539 HB2 -0.33 0.06 -0.05 -0.04 2.28 1.92 1x9nA1 PRO 539 HB3 -1.28 -0.05 0.04 -0.04 2.02 0.68 1x9nA1 PRO 539 HG2 -0.30 0.03 0.09 -0.04 2.03 1.81 1x9nA1 PRO 539 HG3 -0.44 0.16 0.11 -0.04 2.03 1.82 1x9nA1 PRO 539 HD2 -0.34 0.07 0.20 -0.04 3.68 3.57 1x9nA1 PRO 539 HD3 -0.83 0.18 0.08 -0.04 3.65 3.04 1x9nA1 LEU 540 H -0.04 0.04 0.16 -0.55 8.37 7.98 1x9nA1 LEU 540 HA -0.12 0.32 0.85 -0.75 4.35 4.64 1x9nA1 LEU 540 HB2 -0.02 0.07 0.19 -0.04 1.64 1.85 1x9nA1 LEU 540 HB3 -0.06 0.15 0.11 -0.04 1.64 1.80 1x9nA1 LEU 540 HG -0.01 -0.13 0.05 -0.04 1.64 1.51 1x9nA1 LEU 540 HD13 0.06 0.02 -0.18 -0.04 0.93 0.79 1x9nA1 LEU 540 HD23 -0.07 -0.03 -0.03 -0.04 0.89 0.72 1x9nA1 LYS 541 H -0.07 0.59 0.24 -0.55 8.42 8.63 1x9nA1 LYS 541 HA -0.01 0.05 0.39 -0.75 4.32 3.99 1x9nA1 LYS 541 HB2 -0.02 -0.06 0.15 -0.04 1.87 1.89 1x9nA1 LYS 541 HB3 -0.02 0.04 0.00 -0.04 1.79 1.77 1x9nA1 LYS 541 HG2 -0.09 0.00 0.06 -0.04 1.46 1.39 1x9nA1 LYS 541 HG3 -0.07 0.03 0.10 -0.04 1.46 1.48 1x9nA1 LYS 541 HD2 0.14 -0.07 -0.04 -0.04 1.69 1.67 1x9nA1 LYS 541 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.65 1x9nA1 LYS 541 HE2 0.02 0.05 0.03 -0.04 2.99 3.05 1x9nA1 LYS 541 HE3 -0.02 0.04 -0.03 -0.04 2.99 2.94 1x9nA1 PRO 542 HA 0.19 0.11 0.26 -0.51 4.44 4.49 1x9nA1 PRO 542 HB2 0.11 0.00 0.09 -0.04 2.28 2.44 1x9nA1 PRO 542 HB3 0.14 -0.02 0.08 -0.04 2.02 2.18 1x9nA1 PRO 542 HG2 0.02 -0.01 0.11 -0.04 2.03 2.11 1x9nA1 PRO 542 HG3 0.07 0.06 0.23 -0.04 2.03 2.35 1x9nA1 PRO 542 HD2 0.01 0.03 0.20 -0.04 3.68 3.88 1x9nA1 PRO 542 HD3 0.04 0.17 0.22 -0.04 3.65 4.04 1x9nA1 LEU 544 HA -0.06 -0.09 0.05 -0.75 4.35 3.50 1x9nA1 LEU 544 HB2 -0.60 -0.12 -0.37 -0.04 1.64 0.50 1x9nA1 LEU 544 HB3 -0.03 -0.14 0.05 -0.04 1.64 1.48 1x9nA1 LEU 544 HG -0.24 0.23 0.25 -0.04 1.64 1.83 1x9nA1 LEU 544 HD13 -0.24 -0.03 -0.01 -0.04 0.93 0.61 1x9nA1 LEU 544 HD23 -0.02 -0.02 -0.19 -0.04 0.89 0.62 1x9nA1 ALA 545 H 0.19 0.13 0.09 -0.55 8.40 8.26 1x9nA1 ALA 545 HA 0.20 0.38 0.99 -0.75 4.34 5.16 1x9nA1 ALA 545 HB3 0.18 -0.02 -0.28 -0.04 1.41 1.25 1x9nA1 HIS 546 H 0.23 0.93 0.32 -0.55 8.41 9.35 1x9nA1 HIS 546 HA -0.04 0.12 0.89 -0.75 4.63 4.85 1x9nA1 HIS 546 HB2 0.04 0.11 0.05 -0.04 3.26 3.41 1x9nA1 HIS 546 HB3 0.02 -0.02 0.01 -0.04 3.20 3.16 1x9nA1 HIS 546 HD2 -0.05 -0.13 -0.16 -0.04 6.97 6.59 1x9nA1 HIS 546 HE1 -0.07 -0.09 0.05 -0.04 7.75 7.60 1x9nA1 PRO 547 HA -0.16 0.12 0.72 -0.51 4.44 4.61 1x9nA1 PRO 547 HB2 -0.27 -0.02 -0.02 -0.04 2.28 1.94 1x9nA1 PRO 547 HB3 -0.17 0.01 0.09 -0.04 2.02 1.90 1x9nA1 PRO 547 HG2 -0.25 0.01 0.10 -0.04 2.03 1.84 1x9nA1 PRO 547 HG3 -0.18 0.08 0.07 -0.04 2.03 1.95 1x9nA1 PRO 547 HD2 -1.24 0.07 0.25 -0.04 3.68 2.72 1x9nA1 PRO 547 HD3 -0.26 0.19 0.33 -0.04 3.65 3.87 1x9nA1 THR 548 H -0.12 0.46 0.36 -0.55 8.28 8.43 1x9nA1 THR 548 HA -0.09 0.15 0.82 -0.75 4.39 4.51 1x9nA1 THR 548 HB -0.08 0.14 -0.13 -0.04 4.32 4.20 1x9nA1 THR 548 HG23 -0.07 -0.03 -0.08 -0.04 1.22 1.00 1x9nA1 ARG 549 H -0.05 0.17 0.13 -0.55 8.46 8.15 1x9nA1 ARG 549 HA -0.04 0.16 0.56 -0.75 4.34 4.26 1x9nA1 ARG 549 HB2 -0.04 -0.03 0.11 -0.04 1.90 1.90 1x9nA1 ARG 549 HB3 -0.03 0.02 0.14 -0.04 1.80 1.88 1x9nA1 ARG 549 HG2 -0.11 0.02 0.03 -0.04 1.67 1.57 1x9nA1 ARG 549 HG3 -0.12 0.03 -0.01 -0.04 1.67 1.53 1x9nA1 ARG 549 HD2 -0.10 0.06 -0.08 -0.04 3.22 3.06 1x9nA1 ARG 549 HD3 -0.05 -0.04 0.03 -0.04 3.22 3.12 1x9nA1 GLY 550 H -0.03 0.11 -0.44 -0.55 8.43 7.52 1x9nA1 GLY 550 HA2 0.00 0.08 0.22 -0.51 4.01 3.80 1x9nA1 GLY 550 HA3 0.02 0.24 0.68 -0.51 4.01 4.44 1x9nA1 ILE 551 H 0.00 0.26 0.10 -0.55 8.25 8.06 1x9nA1 ILE 551 HA -0.03 0.11 0.27 -0.75 4.18 3.77 1x9nA1 ILE 551 HB 0.02 0.00 0.07 -0.04 1.89 1.94 1x9nA1 ILE 551 HG12 0.02 0.03 -0.05 -0.04 1.49 1.46 1x9nA1 ILE 551 HG13 0.02 0.02 0.08 -0.04 1.21 1.28 1x9nA1 ILE 551 HG23 0.05 0.02 -0.10 -0.04 0.93 0.86 1x9nA1 ILE 551 HD13 0.05 0.02 -0.03 -0.04 0.88 0.88 1x9nA1 SER 552 H 0.00 0.11 -0.24 -0.55 8.46 7.79 1x9nA1 SER 552 HA 0.01 0.07 0.30 -0.75 4.49 4.11 1x9nA1 SER 552 HB2 0.01 0.01 0.04 -0.04 3.95 3.97 1x9nA1 SER 552 HB3 -0.00 -0.00 -0.04 -0.04 3.93 3.85 1x9nA1 GLU 553 H -0.03 0.15 -0.27 -0.55 8.60 7.90 1x9nA1 GLU 553 HA -0.03 0.08 0.38 -0.75 4.29 3.97 1x9nA1 GLU 553 HB2 -0.02 0.04 0.04 -0.04 2.09 2.11 1x9nA1 GLU 553 HB3 -0.04 -0.05 0.06 -0.04 1.99 1.92 1x9nA1 GLU 553 HG2 -0.07 0.08 -0.52 -0.04 2.34 1.78 1x9nA1 GLU 553 HG3 -0.02 0.04 -0.02 -0.04 2.34 2.29 1x9nA1 VAL 554 H -0.10 0.34 -0.14 -0.55 8.24 7.79 1x9nA1 VAL 554 HA -0.37 0.07 0.44 -0.75 4.13 3.51 1x9nA1 VAL 554 HB -0.15 0.09 0.06 -0.04 2.12 2.08 1x9nA1 VAL 554 HG13 -0.54 0.01 -0.19 -0.04 0.97 0.21 1x9nA1 VAL 554 HG23 -0.16 0.06 -0.11 -0.04 0.95 0.70 1x9nA1 LEU 555 H -0.06 0.54 -0.26 -0.55 8.37 8.05 1x9nA1 LEU 555 HA 0.07 0.09 0.28 -0.75 4.35 4.03 1x9nA1 LEU 555 HB2 0.03 0.09 0.08 -0.04 1.64 1.81 1x9nA1 LEU 555 HB3 0.08 -0.02 -0.03 -0.04 1.64 1.64 1x9nA1 LEU 555 HG 0.09 -0.03 -0.12 -0.04 1.64 1.54 1x9nA1 LEU 555 HD13 0.08 -0.04 -0.16 -0.04 0.93 0.76 1x9nA1 LEU 555 HD23 0.29 -0.01 -0.05 -0.04 0.89 1.09 1x9nA1 LYS 556 H -0.02 0.23 -0.28 -0.55 8.42 7.79 1x9nA1 LYS 556 HA 0.04 0.04 0.44 -0.75 4.32 4.08 1x9nA1 LYS 556 HB2 0.01 -0.03 0.07 -0.04 1.87 1.88 1x9nA1 LYS 556 HB3 -0.01 0.06 0.21 -0.04 1.79 2.01 1x9nA1 LYS 556 HG2 0.01 -0.06 -0.04 -0.04 1.46 1.33 1x9nA1 LYS 556 HG3 0.01 0.05 -0.31 -0.04 1.46 1.17 1x9nA1 LYS 556 HD2 0.03 0.00 -0.06 -0.04 1.69 1.62 1x9nA1 LYS 556 HD3 0.03 0.01 0.09 -0.04 1.68 1.77 1x9nA1 LYS 556 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 1x9nA1 LYS 556 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.93 1x9nA1 ARG 557 H -0.06 0.67 0.03 -0.55 8.46 8.54 1x9nA1 ARG 557 HA 0.06 -0.00 0.44 -0.75 4.34 4.08 1x9nA1 ARG 557 HB2 -0.23 0.08 0.16 -0.04 1.90 1.87 1x9nA1 ARG 557 HB3 -0.05 0.05 -0.06 -0.04 1.80 1.71 1x9nA1 ARG 557 HG2 0.02 0.01 0.04 -0.04 1.67 1.69 1x9nA1 ARG 557 HG3 -0.02 -0.07 0.04 -0.04 1.67 1.57 1x9nA1 ARG 557 HD2 -0.13 -0.00 -0.07 -0.04 3.22 2.98 1x9nA1 ARG 557 HD3 -0.03 0.06 -0.05 -0.04 3.22 3.16 1x9nA1 PHE 558 H 0.04 0.45 -0.40 -0.55 8.34 7.87 1x9nA1 PHE 558 HA 0.05 0.10 0.60 -0.75 4.62 4.61 1x9nA1 PHE 558 HB2 -0.05 0.09 0.09 -0.04 3.15 3.23 1x9nA1 PHE 558 HB3 0.27 0.13 0.22 -0.04 3.06 3.64 1x9nA1 PHE 558 HD2 -0.37 -0.04 -0.44 -0.04 7.28 6.39 1x9nA1 PHE 558 HE2 -0.05 0.00 -0.31 -0.04 7.38 6.99 1x9nA1 PHE 558 HZ 0.06 0.17 0.00 -0.04 7.32 7.51 1x9nA1 GLU 559 H 0.16 0.49 -0.75 -0.55 8.60 7.95 1x9nA1 GLU 559 HA 0.14 0.11 0.32 -0.75 4.29 4.10 1x9nA1 GLU 559 HB2 0.07 -0.15 0.16 -0.04 2.09 2.13 1x9nA1 GLU 559 HB3 0.08 0.13 0.32 -0.04 1.99 2.48 1x9nA1 GLU 559 HG2 0.07 0.11 0.00 -0.04 2.34 2.49 1x9nA1 GLU 559 HG3 0.06 -0.07 -0.33 -0.04 2.34 1.95 1x9nA1 GLU 560 H 0.11 0.13 -0.47 -0.55 8.60 7.83 1x9nA1 GLU 560 HA 0.06 0.13 0.53 -0.75 4.29 4.26 1x9nA1 GLU 560 HB2 0.05 0.01 -0.13 -0.04 2.09 1.97 1x9nA1 GLU 560 HB3 0.04 0.00 0.09 -0.04 1.99 2.08 1x9nA1 GLU 560 HG2 0.02 -0.03 0.06 -0.04 2.34 2.35 1x9nA1 GLU 560 HG3 0.02 -0.05 0.15 -0.04 2.34 2.42 1x9nA1 ALA 561 H 0.12 0.58 -0.23 -0.55 8.40 8.34 1x9nA1 ALA 561 HA 0.01 0.03 0.78 -0.75 4.34 4.40 1x9nA1 ALA 561 HB3 -0.08 0.02 -0.03 -0.04 1.41 1.28 1x9nA1 ALA 562 H 0.00 0.08 0.09 -0.55 8.40 8.03 1x9nA1 ALA 562 HA -0.05 0.08 0.54 -0.75 4.34 4.16 1x9nA1 ALA 562 HB3 -0.05 -0.01 0.11 -0.04 1.41 1.42 1x9nA1 PHE 563 H -0.34 0.21 0.30 -0.55 8.34 7.96 1x9nA1 PHE 563 HA -0.04 -0.05 1.05 -0.75 4.62 4.83 1x9nA1 PHE 563 HB2 0.20 0.30 0.06 -0.04 3.15 3.67 1x9nA1 PHE 563 HB3 0.01 0.06 -0.11 -0.04 3.06 2.98 1x9nA1 PHE 563 HD2 0.21 0.22 -0.15 -0.04 7.28 7.52 1x9nA1 PHE 563 HE2 0.09 -0.07 -0.09 -0.04 7.38 7.26 1x9nA1 PHE 563 HZ 0.06 -0.18 -0.11 -0.04 7.32 7.05 1x9nA1 THR 564 H 0.29 0.79 0.41 -0.55 8.28 9.23 1x9nA1 THR 564 HA 0.01 0.14 1.04 -0.75 4.39 4.83 1x9nA1 THR 564 HB 0.00 -0.07 -0.07 -0.04 4.32 4.15 1x9nA1 THR 564 HG23 0.02 0.04 -0.11 -0.04 1.22 1.13 1x9nA1 CYS 565 H 0.03 0.47 0.44 -0.55 8.50 8.89 1x9nA1 CYS 565 HA 0.20 0.19 0.98 -0.75 4.58 5.20 1x9nA1 CYS 565 HB2 -0.04 0.00 0.15 -0.04 2.97 3.03 1x9nA1 CYS 565 HB3 0.49 0.02 -0.05 -0.04 2.97 3.38 1x9nA1 GLU 566 H 0.21 0.26 0.28 -0.55 8.60 8.80 1x9nA1 GLU 566 HA 0.28 0.51 1.11 -0.75 4.29 5.43 1x9nA1 GLU 566 HB2 -0.01 -0.03 -0.08 -0.04 2.09 1.93 1x9nA1 GLU 566 HB3 0.06 0.08 -0.08 -0.04 1.99 2.02 1x9nA1 GLU 566 HG2 0.08 0.07 -0.30 -0.04 2.34 2.15 1x9nA1 GLU 566 HG3 0.05 -0.07 -0.40 -0.04 2.34 1.88 1x9nA1 TYR 567 H 0.14 0.29 0.21 -0.55 8.29 8.38 1x9nA1 TYR 567 HA -0.34 0.24 0.70 -0.75 4.56 4.41 1x9nA1 TYR 567 HB2 -0.26 -0.11 0.23 -0.04 3.06 2.88 1x9nA1 TYR 567 HB3 -0.95 0.02 -0.02 -0.04 2.98 1.99 1x9nA1 TYR 567 HD2 -0.46 0.00 -0.14 -0.04 7.15 6.51 1x9nA1 TYR 567 HE2 -0.86 0.01 -0.14 -0.04 6.85 5.83 1x9nA1 LYS 568 H -0.20 0.82 0.14 -0.55 8.42 8.63 1x9nA1 LYS 568 HA -0.07 0.17 0.69 -0.75 4.32 4.35 1x9nA1 LYS 568 HB2 -0.08 0.02 -0.17 -0.04 1.87 1.60 1x9nA1 LYS 568 HB3 -0.13 -0.25 -0.14 -0.04 1.79 1.23 1x9nA1 LYS 568 HG2 -0.06 -0.04 -0.21 -0.04 1.46 1.11 1x9nA1 LYS 568 HG3 -0.04 0.09 -0.12 -0.04 1.46 1.35 1x9nA1 LYS 568 HD2 -0.04 0.04 -0.17 -0.04 1.69 1.48 1x9nA1 LYS 568 HD3 -0.04 -0.09 -0.15 -0.04 1.68 1.35 1x9nA1 LYS 568 HE2 0.00 0.07 -0.15 -0.04 2.99 2.87 1x9nA1 LYS 568 HE3 -0.01 -0.02 -0.13 -0.04 2.99 2.78 1x9nA1 TYR 569 H 0.17 0.31 -0.05 -0.55 8.29 8.18 1x9nA1 TYR 569 HA -0.13 0.11 0.48 -0.75 4.56 4.27 1x9nA1 TYR 569 HB2 -0.11 -0.04 0.06 -0.04 3.06 2.93 1x9nA1 TYR 569 HB3 -0.22 0.04 -0.08 -0.04 2.98 2.68 1x9nA1 TYR 569 HD2 -0.35 0.08 0.04 -0.04 7.15 6.87 1x9nA1 TYR 569 HE2 -0.11 -0.01 0.06 -0.04 6.85 6.75 1x9nA1 ASP 570 H 0.00 0.28 0.17 -0.55 8.40 8.31 1x9nA1 ASP 570 HA -0.02 0.15 0.71 -0.75 4.63 4.71 1x9nA1 ASP 570 HB2 -0.01 -0.06 0.14 -0.04 2.71 2.73 1x9nA1 ASP 570 HB3 0.06 0.02 0.26 -0.04 2.70 3.01 1x9nA1 GLY 571 H 0.07 0.29 -0.27 -0.55 8.43 7.98 1x9nA1 GLY 571 HA2 0.23 0.06 0.78 -0.51 4.01 4.57 1x9nA1 GLY 571 HA3 0.16 0.38 0.47 -0.51 4.01 4.50 1x9nA1 GLN 572 H 0.19 0.43 0.25 -0.55 8.47 8.78 1x9nA1 GLN 572 HA 0.11 0.14 0.68 -0.75 4.36 4.54 1x9nA1 GLN 572 HB2 0.19 -0.04 0.16 -0.04 2.15 2.41 1x9nA1 GLN 572 HB3 0.27 0.02 0.00 -0.04 2.02 2.27 1x9nA1 GLN 572 HG2 0.29 0.00 -0.05 -0.04 2.40 2.60 1x9nA1 GLN 572 HG3 0.21 -0.03 -0.28 -0.04 2.39 2.25 1x9nA1 GLN 572 HE21 0.17 -0.07 0.02 -0.04 6.97 7.05 1x9nA1 GLN 572 HE22 0.18 -0.06 0.06 -0.04 7.69 7.83 1x9nA1 ARG 573 H 0.14 0.09 0.16 -0.55 8.46 8.30 1x9nA1 ARG 573 HA 0.20 0.20 0.70 -0.75 4.34 4.69 1x9nA1 ARG 573 HB2 0.17 0.00 0.14 -0.04 1.90 2.18 1x9nA1 ARG 573 HB3 0.17 -0.14 0.14 -0.04 1.80 1.93 1x9nA1 ARG 573 HG2 0.22 0.00 -0.08 -0.04 1.67 1.76 1x9nA1 ARG 573 HG3 0.33 0.09 0.02 -0.04 1.67 2.07 1x9nA1 ARG 573 HD2 0.24 0.00 -0.02 -0.04 3.22 3.41 1x9nA1 ARG 573 HD3 0.20 -0.02 0.01 -0.04 3.22 3.37 1x9nA1 ALA 574 H 0.15 0.95 0.34 -0.55 8.40 9.30 1x9nA1 ALA 574 HA 0.15 0.19 0.85 -0.75 4.34 4.78 1x9nA1 ALA 574 HB3 0.02 -0.02 -0.15 -0.04 1.41 1.23 1x9nA1 GLN 575 H 0.20 0.73 0.24 -0.55 8.47 9.09 1x9nA1 GLN 575 HA 0.10 0.24 0.77 -0.75 4.36 4.72 1x9nA1 GLN 575 HB2 0.21 0.09 0.12 -0.04 2.15 2.53 1x9nA1 GLN 575 HB3 0.41 -0.19 0.25 -0.04 2.02 2.45 1x9nA1 GLN 575 HG2 0.11 -0.04 -0.12 -0.04 2.40 2.31 1x9nA1 GLN 575 HG3 0.06 0.03 -0.02 -0.04 2.39 2.41 1x9nA1 GLN 575 HE21 0.08 0.44 -0.07 -0.04 6.97 7.39 1x9nA1 GLN 575 HE22 0.09 -0.10 -0.08 -0.04 7.69 7.56 1x9nA1 ILE 576 H 0.09 0.57 0.37 -0.55 8.25 8.74 1x9nA1 ILE 576 HA 0.18 0.13 0.84 -0.75 4.18 4.57 1x9nA1 ILE 576 HB 0.24 -0.04 0.10 -0.04 1.89 2.16 1x9nA1 ILE 576 HG12 0.11 -0.01 -0.18 -0.04 1.49 1.38 1x9nA1 ILE 576 HG13 0.11 -0.06 -0.42 -0.04 1.21 0.81 1x9nA1 ILE 576 HG23 0.24 -0.00 -0.29 -0.04 0.93 0.84 1x9nA1 ILE 576 HD13 0.09 0.05 -0.13 -0.04 0.88 0.85 1x9nA1 HIS 577 H 0.19 0.52 0.25 -0.55 8.41 8.82 1x9nA1 HIS 577 HA -0.20 0.23 1.04 -0.75 4.63 4.94 1x9nA1 HIS 577 HB2 0.11 0.16 0.31 -0.04 3.26 3.81 1x9nA1 HIS 577 HB3 -0.04 -0.09 -0.03 -0.04 3.20 3.00 1x9nA1 HIS 577 HD2 0.30 0.17 -0.28 -0.04 6.97 7.12 1x9nA1 HIS 577 HE1 -0.22 0.34 -0.06 -0.04 7.75 7.77 1x9nA1 ALA 578 H -0.73 0.70 0.31 -0.55 8.40 8.13 1x9nA1 ALA 578 HA -0.20 0.30 1.04 -0.75 4.34 4.73 1x9nA1 ALA 578 HB3 -0.67 -0.01 0.01 -0.04 1.41 0.69 1x9nA1 LEU 579 H -0.05 0.52 0.04 -0.55 8.37 8.34 1x9nA1 LEU 579 HA -0.01 0.05 0.56 -0.75 4.35 4.20 1x9nA1 LEU 579 HB2 -0.01 -0.09 -0.03 -0.04 1.64 1.48 1x9nA1 LEU 579 HB3 -0.00 -0.02 0.02 -0.04 1.64 1.60 1x9nA1 LEU 579 HG -0.00 0.03 -0.26 -0.04 1.64 1.36 1x9nA1 LEU 579 HD13 0.00 0.01 -0.08 -0.04 0.93 0.82 1x9nA1 LEU 579 HD23 0.00 -0.00 -0.52 -0.04 0.89 0.33 1x9nA1 GLU 580 H 0.03 0.10 0.20 -0.55 8.60 8.38 1x9nA1 GLU 580 HA 0.03 0.68 0.55 -0.75 4.29 4.80 1x9nA1 GLU 580 HB2 0.03 -0.10 0.11 -0.04 2.09 2.09 1x9nA1 GLU 580 HB3 0.02 0.02 0.05 -0.04 1.99 2.04 1x9nA1 GLU 580 HG2 0.07 0.03 0.04 -0.04 2.34 2.43 1x9nA1 GLU 580 HG3 0.06 -0.03 0.07 -0.04 2.34 2.39 1x9nA1 GLY 581 H 0.01 -0.00 -0.24 -0.55 8.43 7.65 1x9nA1 GLY 581 HA2 0.01 0.08 0.47 -0.51 4.01 4.06 1x9nA1 GLY 581 HA3 0.01 -0.05 0.28 -0.51 4.01 3.73 1x9nA1 GLY 582 H 0.01 0.80 -0.46 -0.55 8.43 8.22 1x9nA1 GLY 582 HA2 0.01 0.07 0.28 -0.51 4.01 3.87 1x9nA1 GLY 582 HA3 0.01 0.10 0.64 -0.51 4.01 4.25 1x9nA1 GLU 583 H 0.00 0.00 -0.30 -0.55 8.60 7.75 1x9nA1 GLU 583 HA 0.00 0.11 0.47 -0.75 4.29 4.11 1x9nA1 GLU 583 HB2 -0.00 -0.05 0.07 -0.04 2.09 2.06 1x9nA1 GLU 583 HB3 -0.00 0.03 0.06 -0.04 1.99 2.04 1x9nA1 GLU 583 HG2 -0.00 -0.09 -0.13 -0.04 2.34 2.08 1x9nA1 GLU 583 HG3 -0.00 0.03 -0.08 -0.04 2.34 2.26 1x9nA1 VAL 584 H -0.01 0.15 0.14 -0.55 8.24 7.98 1x9nA1 VAL 584 HA -0.02 0.28 0.97 -0.75 4.13 4.60 1x9nA1 VAL 584 HB -0.02 0.11 -0.04 -0.04 2.12 2.14 1x9nA1 VAL 584 HG13 0.02 -0.00 -0.03 -0.04 0.97 0.92 1x9nA1 VAL 584 HG23 0.03 -0.02 -0.23 -0.04 0.95 0.69 1x9nA1 LYS 585 H 0.05 0.43 0.31 -0.55 8.42 8.65 1x9nA1 LYS 585 HA -0.11 0.12 1.04 -0.75 4.32 4.61 1x9nA1 LYS 585 HB2 0.07 -0.03 0.05 -0.04 1.87 1.91 1x9nA1 LYS 585 HB3 -0.42 0.04 0.02 -0.04 1.79 1.38 1x9nA1 LYS 585 HG2 -0.05 0.04 -0.22 -0.04 1.46 1.19 1x9nA1 LYS 585 HG3 0.01 -0.06 -0.15 -0.04 1.46 1.22 1x9nA1 LYS 585 HD2 0.04 0.01 -0.01 -0.04 1.69 1.69 1x9nA1 LYS 585 HD3 0.12 0.08 -0.00 -0.04 1.68 1.83 1x9nA1 LYS 585 HE2 -0.02 -0.04 -0.03 -0.04 2.99 2.87 1x9nA1 LYS 585 HE3 0.00 0.06 0.01 -0.04 2.99 3.02 1x9nA1 ILE 586 H -0.21 0.08 0.20 -0.55 8.25 7.77 1x9nA1 ILE 586 HA 0.13 0.57 1.13 -0.75 4.18 5.25 1x9nA1 ILE 586 HB 0.10 -0.07 -0.14 -0.04 1.89 1.74 1x9nA1 ILE 586 HG12 0.07 0.04 -0.28 -0.04 1.49 1.28 1x9nA1 ILE 586 HG13 0.03 -0.09 -0.08 -0.04 1.21 1.03 1x9nA1 ILE 586 HG23 0.11 0.00 -0.33 -0.04 0.93 0.67 1x9nA1 ILE 586 HD13 0.14 0.01 -0.12 -0.04 0.88 0.86 1x9nA1 PHE 587 H 0.35 0.55 0.35 -0.55 8.34 9.04 1x9nA1 PHE 587 HA 0.06 0.17 1.27 -0.75 4.62 5.36 1x9nA1 PHE 587 HB2 0.07 -0.01 0.06 -0.04 3.15 3.23 1x9nA1 PHE 587 HB3 0.03 -0.02 -0.00 -0.04 3.06 3.02 1x9nA1 PHE 587 HD2 -0.03 0.12 -0.29 -0.04 7.28 7.03 1x9nA1 PHE 587 HE2 -0.36 0.00 -0.14 -0.04 7.38 6.83 1x9nA1 PHE 587 HZ -0.21 0.14 -0.11 -0.04 7.32 7.10 1x9nA1 SER 588 H 0.19 0.47 0.23 -0.55 8.46 8.81 1x9nA1 SER 588 HA 0.17 0.30 0.63 -0.75 4.49 4.84 1x9nA1 SER 588 HB2 0.13 0.04 0.17 -0.04 3.95 4.25 1x9nA1 SER 588 HB3 0.12 0.12 0.11 -0.04 3.93 4.24 1x9nA1 ARG 589 H 0.14 0.19 0.19 -0.55 8.46 8.42 1x9nA1 ARG 589 HA 0.12 0.13 0.50 -0.75 4.34 4.33 1x9nA1 ARG 589 HB2 0.12 -0.02 0.18 -0.04 1.90 2.14 1x9nA1 ARG 589 HB3 0.10 -0.04 0.10 -0.04 1.80 1.92 1x9nA1 ARG 589 HG2 0.07 0.06 0.05 -0.04 1.67 1.81 1x9nA1 ARG 589 HG3 0.08 0.03 0.07 -0.04 1.67 1.81 1x9nA1 ARG 589 HD2 0.07 -0.04 -0.03 -0.04 3.22 3.18 1x9nA1 ARG 589 HD3 0.06 0.02 -0.05 -0.04 3.22 3.21 1x9nA1 ASN 590 H 0.10 -0.08 -0.48 -0.55 8.53 7.52 1x9nA1 ASN 590 HA 0.05 0.33 0.95 -0.75 4.76 5.34 1x9nA1 ASN 590 HB2 0.07 -0.06 0.04 -0.04 2.88 2.89 1x9nA1 ASN 590 HB3 0.05 0.07 0.15 -0.04 2.79 3.02 1x9nA1 ASN 590 HD21 0.08 0.02 -0.01 -0.04 7.03 7.08 1x9nA1 ASN 590 HD22 0.08 0.00 0.00 -0.04 7.74 7.78 1x9nA1 GLN 591 H 0.11 0.66 -0.20 -0.55 8.47 8.49 1x9nA1 GLN 591 HA 0.06 0.05 0.25 -0.75 4.36 3.97 1x9nA1 GLN 591 HB2 -0.00 0.27 0.11 -0.04 2.15 2.49 1x9nA1 GLN 591 HB3 -0.07 -0.06 0.12 -0.04 2.02 1.98 1x9nA1 GLN 591 HG2 -0.11 0.10 -0.23 -0.04 2.40 2.12 1x9nA1 GLN 591 HG3 -0.05 0.05 -0.30 -0.04 2.39 2.05 1x9nA1 GLN 591 HE21 0.02 0.03 0.03 -0.04 6.97 7.00 1x9nA1 GLN 591 HE22 0.02 0.09 -0.24 -0.04 7.69 7.53 1x9nA1 GLU 592 H 0.12 -0.12 -0.64 -0.55 8.60 7.41 1x9nA1 GLU 592 HA 0.10 0.18 0.40 -0.75 4.29 4.22 1x9nA1 GLU 592 HB2 0.08 -0.04 -0.03 -0.04 2.09 2.07 1x9nA1 GLU 592 HB3 0.08 -0.10 -0.08 -0.04 1.99 1.86 1x9nA1 GLU 592 HG2 0.04 -0.01 -0.07 -0.04 2.34 2.27 1x9nA1 GLU 592 HG3 0.04 0.03 0.02 -0.04 2.34 2.39 1x9nA1 ASP 593 H 0.05 0.22 0.13 -0.55 8.40 8.25 1x9nA1 ASP 593 HA -0.27 0.11 0.57 -0.75 4.63 4.28 1x9nA1 ASP 593 HB2 0.02 0.11 0.19 -0.04 2.71 2.99 1x9nA1 ASP 593 HB3 -0.04 0.03 0.26 -0.04 2.70 2.90 1x9nA1 ASN 594 H -0.17 0.43 0.42 -0.55 8.53 8.66 1x9nA1 ASN 594 HA -0.07 0.21 0.70 -0.75 4.76 4.84 1x9nA1 ASN 594 HB2 0.08 0.02 -0.11 -0.04 2.88 2.83 1x9nA1 ASN 594 HB3 0.03 -0.05 0.04 -0.04 2.79 2.77 1x9nA1 ASN 594 HD21 0.11 -0.04 -0.04 -0.04 7.03 7.01 1x9nA1 ASN 594 HD22 0.21 0.04 -0.09 -0.04 7.74 7.86 1x9nA1 THR 595 H -0.24 0.18 0.02 -0.55 8.28 7.69 1x9nA1 THR 595 HA -0.04 -0.05 0.59 -0.75 4.39 4.14 1x9nA1 THR 595 HB -0.13 0.08 0.11 -0.04 4.32 4.34 1x9nA1 THR 595 HG23 -0.05 0.02 0.11 -0.04 1.22 1.26 1x9nA1 GLY 596 H -0.03 -0.07 0.11 -0.55 8.43 7.89 1x9nA1 GLY 596 HA2 -0.04 -0.11 0.35 -0.51 4.01 3.71 1x9nA1 GLY 596 HA3 -0.06 0.30 0.83 -0.51 4.01 4.56 1x9nA1 LYS 597 H -0.18 0.31 -0.18 -0.55 8.42 7.81 1x9nA1 LYS 597 HA -0.27 0.29 0.60 -0.75 4.32 4.20 1x9nA1 LYS 597 HB2 -0.38 -0.01 0.20 -0.04 1.87 1.64 1x9nA1 LYS 597 HB3 -1.21 -0.08 0.06 -0.04 1.79 0.53 1x9nA1 LYS 597 HG2 -1.68 -0.11 -0.07 -0.04 1.46 -0.43 1x9nA1 LYS 597 HG3 -0.54 0.09 0.08 -0.04 1.46 1.05 1x9nA1 LYS 597 HD2 -0.16 0.01 0.02 -0.04 1.69 1.51 1x9nA1 LYS 597 HD3 -0.20 -0.02 0.03 -0.04 1.68 1.45 1x9nA1 LYS 597 HE2 0.03 -0.06 -0.04 -0.04 2.99 2.88 1x9nA1 LYS 597 HE3 0.05 -0.04 -0.06 -0.04 2.99 2.90 1x9nA1 TYR 598 H -0.04 -0.17 -0.33 -0.55 8.29 7.20 1x9nA1 TYR 598 HA 0.03 0.27 0.68 -0.75 4.56 4.78 1x9nA1 TYR 598 HB2 0.01 -0.01 0.03 -0.04 3.06 3.06 1x9nA1 TYR 598 HB3 0.03 -0.13 0.09 -0.04 2.98 2.93 1x9nA1 TYR 598 HD2 0.04 -0.00 -0.16 -0.04 7.15 6.98 1x9nA1 TYR 598 HE2 0.07 0.02 -0.13 -0.04 6.85 6.77 1x9nA1 PRO 599 HA 0.04 0.04 0.45 -0.51 4.44 4.46 1x9nA1 PRO 599 HB2 0.03 0.00 -0.01 -0.04 2.28 2.27 1x9nA1 PRO 599 HB3 0.02 0.07 0.18 -0.04 2.02 2.26 1x9nA1 PRO 599 HG2 0.05 0.02 0.03 -0.04 2.03 2.08 1x9nA1 PRO 599 HG3 0.01 -0.12 0.06 -0.04 2.03 1.94 1x9nA1 PRO 599 HD2 0.02 0.53 -0.41 -0.04 3.68 3.78 1x9nA1 PRO 599 HD3 -0.00 0.26 -0.09 -0.04 3.65 3.77 1x9nA1 ASP 600 H 0.10 0.17 -0.24 -0.55 8.40 7.88 1x9nA1 ASP 600 HA 0.05 0.06 0.40 -0.75 4.63 4.38 1x9nA1 ASP 600 HB2 0.06 0.07 -0.02 -0.04 2.71 2.78 1x9nA1 ASP 600 HB3 0.07 0.06 0.09 -0.04 2.70 2.87 1x9nA1 ILE 601 H 0.10 0.10 -0.16 -0.55 8.25 7.74 1x9nA1 ILE 601 HA 0.02 0.08 0.39 -0.75 4.18 3.92 1x9nA1 ILE 601 HB 0.10 0.16 0.12 -0.04 1.89 2.23 1x9nA1 ILE 601 HG12 -0.07 0.04 -0.04 -0.04 1.49 1.39 1x9nA1 ILE 601 HG13 0.01 -0.06 0.01 -0.04 1.21 1.13 1x9nA1 ILE 601 HG23 0.03 -0.00 -0.22 -0.04 0.93 0.70 1x9nA1 ILE 601 HD13 -0.46 -0.01 -0.09 -0.04 0.88 0.27 1x9nA1 ILE 602 H 0.06 0.35 -0.19 -0.55 8.25 7.92 1x9nA1 ILE 602 HA 0.05 0.02 0.15 -0.75 4.18 3.64 1x9nA1 ILE 602 HB 0.03 0.08 0.10 -0.04 1.89 2.06 1x9nA1 ILE 602 HG12 0.05 -0.05 -0.00 -0.04 1.49 1.45 1x9nA1 ILE 602 HG13 0.06 0.15 0.03 -0.04 1.21 1.41 1x9nA1 ILE 602 HG23 0.02 -0.00 -0.04 -0.04 0.93 0.87 1x9nA1 ILE 602 HD13 0.02 -0.02 0.04 -0.04 0.88 0.88 1x9nA1 SER 603 H 0.03 0.36 -0.13 -0.55 8.46 8.17 1x9nA1 SER 603 HA 0.01 0.04 0.51 -0.75 4.49 4.30 1x9nA1 SER 603 HB2 0.01 -0.06 0.10 -0.04 3.95 3.97 1x9nA1 SER 603 HB3 0.02 -0.02 0.14 -0.04 3.93 4.02 1x9nA1 ARG 604 H 0.01 0.48 -0.31 -0.55 8.46 8.09 1x9nA1 ARG 604 HA -0.02 0.03 0.61 -0.75 4.34 4.20 1x9nA1 ARG 604 HB2 -0.01 0.17 0.10 -0.04 1.90 2.13 1x9nA1 ARG 604 HB3 -0.03 -0.09 0.07 -0.04 1.80 1.71 1x9nA1 ARG 604 HG2 0.00 -0.10 -0.06 -0.04 1.67 1.47 1x9nA1 ARG 604 HG3 0.01 0.20 0.01 -0.04 1.67 1.86 1x9nA1 ARG 604 HD2 -0.02 -0.03 0.00 -0.04 3.22 3.14 1x9nA1 ARG 604 HD3 0.00 -0.05 -0.01 -0.04 3.22 3.12 1x9nA1 ILE 605 H 0.01 0.38 -0.45 -0.55 8.25 7.63 1x9nA1 ILE 605 HA -0.04 -0.03 0.27 -0.75 4.18 3.63 1x9nA1 ILE 605 HB 0.04 0.28 0.16 -0.04 1.89 2.33 1x9nA1 ILE 605 HG12 0.05 0.00 -0.10 -0.04 1.49 1.40 1x9nA1 ILE 605 HG13 0.09 -0.06 -0.07 -0.04 1.21 1.14 1x9nA1 ILE 605 HG23 0.17 -0.02 -0.23 -0.04 0.93 0.81 1x9nA1 ILE 605 HD13 0.16 -0.03 -0.16 -0.04 0.88 0.81 1x9nA1 PRO 606 HA -0.02 0.07 0.28 -0.51 4.44 4.26 1x9nA1 PRO 606 HB2 -0.02 0.01 0.01 -0.04 2.28 2.23 1x9nA1 PRO 606 HB3 -0.02 0.00 0.06 -0.04 2.02 2.02 1x9nA1 PRO 606 HG2 -0.00 0.04 0.07 -0.04 2.03 2.10 1x9nA1 PRO 606 HG3 0.01 0.03 0.06 -0.04 2.03 2.08 1x9nA1 PRO 606 HD2 -0.01 0.29 -0.34 -0.04 3.68 3.58 1x9nA1 PRO 606 HD3 0.01 0.23 0.06 -0.04 3.65 3.91 1x9nA1 LYS 607 H -0.06 0.23 -0.35 -0.55 8.42 7.69 1x9nA1 LYS 607 HA -0.07 0.11 0.55 -0.75 4.32 4.15 1x9nA1 LYS 607 HB2 -0.05 -0.05 0.13 -0.04 1.87 1.86 1x9nA1 LYS 607 HB3 -0.04 -0.07 0.06 -0.04 1.79 1.69 1x9nA1 LYS 607 HG2 -0.06 0.05 0.02 -0.04 1.46 1.43 1x9nA1 LYS 607 HG3 -0.09 0.11 -0.34 -0.04 1.46 1.10 1x9nA1 LYS 607 HD2 -0.04 -0.03 -0.03 -0.04 1.69 1.55 1x9nA1 LYS 607 HD3 -0.04 -0.05 0.01 -0.04 1.68 1.56 1x9nA1 LYS 607 HE2 -0.02 0.02 0.01 -0.04 2.99 2.96 1x9nA1 LYS 607 HE3 -0.03 -0.00 0.00 -0.04 2.99 2.92 1x9nA1 ILE 608 H -0.16 0.48 -0.50 -0.55 8.25 7.52 1x9nA1 ILE 608 HA -0.34 0.22 0.76 -0.75 4.18 4.06 1x9nA1 ILE 608 HB -0.32 0.24 0.18 -0.04 1.89 1.95 1x9nA1 ILE 608 HG12 -2.48 -0.15 -0.04 -0.04 1.49 -1.23 1x9nA1 ILE 608 HG13 -0.99 0.08 0.06 -0.04 1.21 0.32 1x9nA1 ILE 608 HG23 -0.44 -0.06 -0.18 -0.04 0.93 0.21 1x9nA1 ILE 608 HD13 -0.19 0.01 -0.15 -0.04 0.88 0.50 1x9nA1 LYS 609 H -0.21 0.27 -0.02 -0.55 8.42 7.91 1x9nA1 LYS 609 HA -0.70 0.14 0.92 -0.75 4.32 3.92 1x9nA1 LYS 609 HB2 -0.64 -0.07 0.07 -0.04 1.87 1.19 1x9nA1 LYS 609 HB3 -0.33 -0.07 -0.05 -0.04 1.79 1.30 1x9nA1 LYS 609 HG2 -0.18 0.03 -0.81 -0.04 1.46 0.46 1x9nA1 LYS 609 HG3 -0.12 0.07 -0.09 -0.04 1.46 1.28 1x9nA1 LYS 609 HD2 -0.10 0.00 0.04 -0.04 1.69 1.59 1x9nA1 LYS 609 HD3 -0.07 0.09 0.02 -0.04 1.68 1.68 1x9nA1 LYS 609 HE2 0.13 -0.08 -0.17 -0.04 2.99 2.83 1x9nA1 LYS 609 HE3 0.03 -0.07 -0.08 -0.04 2.99 2.82 1x9nA1 LEU 610 H -0.44 0.38 0.28 -0.55 8.37 8.04 1x9nA1 LEU 610 HA -0.13 0.16 0.66 -0.75 4.35 4.28 1x9nA1 LEU 610 HB2 -0.18 0.26 0.18 -0.04 1.64 1.86 1x9nA1 LEU 610 HB3 -0.15 -0.23 0.09 -0.04 1.64 1.32 1x9nA1 LEU 610 HG -0.07 0.04 0.12 -0.04 1.64 1.68 1x9nA1 LEU 610 HD13 -0.05 0.02 0.02 -0.04 0.93 0.88 1x9nA1 LEU 610 HD23 -0.06 -0.07 0.04 -0.04 0.89 0.77 1x9nA1 PRO 611 HA -0.05 0.16 0.45 -0.51 4.44 4.49 1x9nA1 PRO 611 HB2 -0.04 -0.04 0.02 -0.04 2.28 2.18 1x9nA1 PRO 611 HB3 -0.03 0.02 0.08 -0.04 2.02 2.04 1x9nA1 PRO 611 HG2 -0.04 -0.01 0.09 -0.04 2.03 2.03 1x9nA1 PRO 611 HG3 -0.05 0.08 0.10 -0.04 2.03 2.13 1x9nA1 PRO 611 HD2 -0.06 0.05 0.23 -0.04 3.68 3.85 1x9nA1 PRO 611 HD3 -0.07 0.26 0.24 -0.04 3.65 4.04 1x9nA1 SER 612 H -0.07 0.06 -0.30 -0.55 8.46 7.61 1x9nA1 SER 612 HA -0.03 0.10 0.45 -0.75 4.49 4.25 1x9nA1 SER 612 HB2 -0.04 -0.01 0.03 -0.04 3.95 3.90 1x9nA1 SER 612 HB3 -0.04 -0.03 0.05 -0.04 3.93 3.87 1x9nA1 VAL 613 H -0.10 0.37 -0.35 -0.55 8.24 7.61 1x9nA1 VAL 613 HA -0.04 -0.05 0.54 -0.75 4.13 3.83 1x9nA1 VAL 613 HB -0.17 0.21 0.14 -0.04 2.12 2.26 1x9nA1 VAL 613 HG13 -0.04 -0.03 -0.14 -0.04 0.97 0.72 1x9nA1 VAL 613 HG23 -0.32 -0.02 0.09 -0.04 0.95 0.66 1x9nA1 THR 614 H 0.02 0.10 0.29 -0.55 8.28 8.14 1x9nA1 THR 614 HA 0.03 0.21 0.53 -0.75 4.39 4.40 1x9nA1 THR 614 HB 0.03 -0.04 0.09 -0.04 4.32 4.35 1x9nA1 THR 614 HG23 0.00 0.08 0.05 -0.04 1.22 1.31 1x9nA1 SER 615 H 0.11 0.14 0.03 -0.55 8.46 8.20 1x9nA1 SER 615 HA 0.07 0.32 0.41 -0.75 4.49 4.54 1x9nA1 SER 615 HB2 0.21 0.05 0.06 -0.04 3.95 4.23 1x9nA1 SER 615 HB3 0.09 0.07 0.08 -0.04 3.93 4.13 1x9nA1 PHE 616 H -0.17 0.47 0.32 -0.55 8.34 8.40 1x9nA1 PHE 616 HA 0.20 0.29 0.70 -0.75 4.62 5.06 1x9nA1 PHE 616 HB2 0.24 0.01 0.09 -0.04 3.15 3.44 1x9nA1 PHE 616 HB3 0.22 0.05 -0.16 -0.04 3.06 3.13 1x9nA1 PHE 616 HD2 0.08 -0.03 -0.32 -0.04 7.28 6.96 1x9nA1 PHE 616 HE2 0.05 0.02 -0.17 -0.04 7.38 7.24 1x9nA1 PHE 616 HZ 0.05 0.02 -0.20 -0.04 7.32 7.15 1x9nA1 ILE 617 H 0.26 0.57 0.34 -0.55 8.25 8.88 1x9nA1 ILE 617 HA -0.20 0.38 0.97 -0.75 4.18 4.57 1x9nA1 ILE 617 HB -0.00 -0.10 0.14 -0.04 1.89 1.88 1x9nA1 ILE 617 HG12 -1.00 0.05 0.05 -0.04 1.49 0.54 1x9nA1 ILE 617 HG13 -0.31 -0.02 -0.23 -0.04 1.21 0.61 1x9nA1 ILE 617 HG23 -0.26 -0.02 -0.20 -0.04 0.93 0.41 1x9nA1 ILE 617 HD13 -0.34 -0.00 -0.15 -0.04 0.88 0.35 1x9nA1 LEU 618 H 0.09 0.75 0.30 -0.55 8.37 8.97 1x9nA1 LEU 618 HA -0.06 0.17 1.00 -0.75 4.35 4.70 1x9nA1 LEU 618 HB2 0.31 0.05 0.14 -0.04 1.64 2.10 1x9nA1 LEU 618 HB3 0.00 0.00 -0.10 -0.04 1.64 1.51 1x9nA1 LEU 618 HG -0.17 -0.04 -0.15 -0.04 1.64 1.23 1x9nA1 LEU 618 HD13 -0.46 0.02 -0.12 -0.04 0.93 0.32 1x9nA1 LEU 618 HD23 -0.40 0.04 -0.03 -0.04 0.89 0.46 1x9nA1 ASP 619 H -0.23 0.84 0.39 -0.55 8.40 8.85 1x9nA1 ASP 619 HA -0.14 0.13 0.95 -0.75 4.63 4.82 1x9nA1 ASP 619 HB2 -0.17 -0.02 -0.00 -0.04 2.71 2.48 1x9nA1 ASP 619 HB3 -0.68 -0.11 0.08 -0.04 2.70 1.96 1x9nA1 THR 620 H -0.08 0.25 0.16 -0.55 8.28 8.06 1x9nA1 THR 620 HA -0.18 0.33 1.05 -0.75 4.39 4.84 1x9nA1 THR 620 HB -0.01 0.24 -0.04 -0.04 4.32 4.47 1x9nA1 THR 620 HG23 0.03 -0.04 -0.36 -0.04 1.22 0.81 1x9nA1 GLU 621 H 0.28 0.68 0.33 -0.55 8.60 9.34 1x9nA1 GLU 621 HA 0.19 0.16 0.94 -0.75 4.29 4.83 1x9nA1 GLU 621 HB2 0.25 -0.01 0.02 -0.04 2.09 2.31 1x9nA1 GLU 621 HB3 0.12 -0.05 0.10 -0.04 1.99 2.12 1x9nA1 GLU 621 HG2 0.12 -0.08 -0.24 -0.04 2.34 2.10 1x9nA1 GLU 621 HG3 0.14 0.27 -0.12 -0.04 2.34 2.59 1x9nA1 ALA 622 H 0.09 0.58 0.20 -0.55 8.40 8.73 1x9nA1 ALA 622 HA 0.03 0.08 0.58 -0.75 4.34 4.27 1x9nA1 ALA 622 HB3 -0.07 -0.01 -0.01 -0.04 1.41 1.28 1x9nA1 VAL 623 H 0.16 0.41 0.12 -0.55 8.24 8.38 1x9nA1 VAL 623 HA 0.20 0.08 0.88 -0.75 4.13 4.55 1x9nA1 VAL 623 HB 0.44 0.03 0.01 -0.04 2.12 2.55 1x9nA1 VAL 623 HG13 0.21 0.05 -0.05 -0.04 0.97 1.15 1x9nA1 VAL 623 HG23 0.02 0.03 -0.33 -0.04 0.95 0.63 1x9nA1 ALA 624 H 0.22 0.17 0.13 -0.55 8.40 8.38 1x9nA1 ALA 624 HA 0.21 0.21 0.56 -0.75 4.34 4.57 1x9nA1 ALA 624 HB3 0.14 0.04 -0.01 -0.04 1.41 1.54 1x9nA1 TRP 625 H 0.29 0.74 0.25 -0.55 7.97 8.70 1x9nA1 TRP 625 HA 0.09 0.22 1.10 -0.75 4.62 5.27 1x9nA1 TRP 625 HB2 0.10 0.04 -0.29 -0.04 3.23 3.04 1x9nA1 TRP 625 HB3 0.06 -0.02 -0.28 -0.04 3.23 2.95 1x9nA1 TRP 625 HD1 0.04 -0.05 -0.33 -0.04 7.22 6.84 1x9nA1 TRP 625 HE1 0.03 0.05 -0.19 -0.04 10.20 10.05 1x9nA1 TRP 625 HE3 0.17 0.09 -0.26 -0.04 7.59 7.55 1x9nA1 TRP 625 HZ2 0.05 0.06 -0.23 -0.04 7.44 7.27 1x9nA1 TRP 625 HZ3 0.20 0.02 -0.17 -0.04 7.13 7.14 1x9nA1 TRP 625 HH2 0.10 0.08 -0.21 -0.04 7.19 7.13 1x9nA1 ASP 626 H -0.99 0.65 0.23 -0.55 8.40 7.74 1x9nA1 ASP 626 HA -0.19 0.14 0.79 -0.75 4.63 4.61 1x9nA1 ASP 626 HB2 -0.35 0.21 0.10 -0.04 2.71 2.62 1x9nA1 ASP 626 HB3 -0.51 -0.16 0.21 -0.04 2.70 2.20 1x9nA1 ARG 627 H -0.00 0.33 0.11 -0.55 8.46 8.35 1x9nA1 ARG 627 HA 0.27 0.12 0.31 -0.75 4.34 4.28 1x9nA1 GLU 628 H -0.07 -0.05 -0.35 -0.55 8.60 7.58 1x9nA1 GLU 628 HA -0.01 0.18 0.52 -0.75 4.29 4.23 1x9nA1 LYS 629 H -0.12 0.01 0.03 -0.55 8.42 7.79 1x9nA1 LYS 629 HA -0.07 0.08 0.45 -0.75 4.32 4.02 1x9nA1 LYS 629 HB2 -0.14 -0.11 0.10 -0.04 1.87 1.68 1x9nA1 LYS 629 HB3 -0.16 0.07 -0.15 -0.04 1.79 1.51 1x9nA1 LYS 629 HG2 -0.07 0.05 0.02 -0.04 1.46 1.42 1x9nA1 LYS 629 HG3 -0.06 -0.01 0.04 -0.04 1.46 1.38 1x9nA1 LYS 629 HD2 -0.08 0.02 -0.01 -0.04 1.69 1.58 1x9nA1 LYS 629 HD3 -0.05 0.01 0.00 -0.04 1.68 1.60 1x9nA1 LYS 629 HE2 -0.04 0.00 0.00 -0.04 2.99 2.92 1x9nA1 LYS 629 HE3 -0.07 -0.08 0.03 -0.04 2.99 2.83 1x9nA1 LYS 630 H -0.29 0.20 -0.50 -0.55 8.42 7.28 1x9nA1 LYS 630 HA -0.43 0.13 0.26 -0.75 4.32 3.53 1x9nA1 LYS 630 HB2 0.02 0.15 0.07 -0.04 1.87 2.07 1x9nA1 LYS 630 HB3 0.23 -0.11 0.07 -0.04 1.79 1.93 1x9nA1 LYS 630 HG2 0.08 0.19 -0.18 -0.04 1.46 1.51 1x9nA1 LYS 630 HG3 0.04 0.12 -0.22 -0.04 1.46 1.35 1x9nA1 LYS 630 HD2 0.23 -0.09 -0.04 -0.04 1.69 1.75 1x9nA1 LYS 630 HD3 0.16 0.02 -0.01 -0.04 1.68 1.82 1x9nA1 LYS 630 HE2 0.07 -0.01 0.00 -0.04 2.99 3.01 1x9nA1 LYS 630 HE3 0.07 0.01 -0.02 -0.04 2.99 3.01 1x9nA1 GLN 631 H -1.60 0.10 0.14 -0.55 8.47 6.57 1x9nA1 GLN 631 HA -0.43 0.12 0.55 -0.75 4.36 3.84 1x9nA1 GLN 631 HB2 -0.26 0.05 -0.68 -0.04 2.15 1.22 1x9nA1 GLN 631 HB3 -0.25 -0.03 -0.27 -0.04 2.02 1.43 1x9nA1 GLN 631 HG2 -0.04 0.02 0.04 -0.04 2.40 2.38 1x9nA1 GLN 631 HG3 -0.02 0.07 0.14 -0.04 2.39 2.53 1x9nA1 GLN 631 HE21 -0.02 -0.03 0.01 -0.04 6.97 6.89 1x9nA1 GLN 631 HE22 -0.00 0.04 0.01 -0.04 7.69 7.69 1x9nA1 ILE 632 H 0.11 0.20 0.11 -0.55 8.25 8.12 1x9nA1 ILE 632 HA 0.39 0.18 0.65 -0.75 4.18 4.64 1x9nA1 ILE 632 HB 0.17 0.03 0.19 -0.04 1.89 2.24 1x9nA1 ILE 632 HG12 0.63 -0.00 -0.02 -0.04 1.49 2.06 1x9nA1 ILE 632 HG13 0.82 -0.12 0.04 -0.04 1.21 1.91 1x9nA1 ILE 632 HG23 0.18 0.01 -0.09 -0.04 0.93 0.99 1x9nA1 ILE 632 HD13 0.26 0.04 0.06 -0.04 0.88 1.21 1x9nA1 GLN 633 H 0.10 0.48 0.20 -0.55 8.47 8.70 1x9nA1 GLN 633 HA 0.00 0.18 0.84 -0.75 4.36 4.63 1x9nA1 GLN 633 HB2 0.02 -0.01 0.02 -0.04 2.15 2.14 1x9nA1 GLN 633 HB3 -0.03 -0.03 0.00 -0.04 2.02 1.91 1x9nA1 GLN 633 HG2 0.07 0.20 -0.49 -0.04 2.40 2.15 1x9nA1 GLN 633 HG3 0.06 -0.04 -0.21 -0.04 2.39 2.16 1x9nA1 GLN 633 HE21 -0.00 -0.02 -0.08 -0.04 6.97 6.83 1x9nA1 GLN 633 HE22 0.04 0.00 -0.11 -0.04 7.69 7.58 1x9nA1 PRO 634 HA 0.09 0.15 0.31 -0.51 4.44 4.48 1x9nA1 PRO 634 HB2 0.04 -0.19 0.07 -0.04 2.28 2.15 1x9nA1 PRO 634 HB3 0.05 0.07 0.15 -0.04 2.02 2.25 1x9nA1 PRO 634 HG2 0.02 0.04 0.10 -0.04 2.03 2.15 1x9nA1 PRO 634 HG3 0.01 0.15 0.12 -0.04 2.03 2.27 1x9nA1 PRO 634 HD2 0.02 0.04 0.17 -0.04 3.68 3.86 1x9nA1 PRO 634 HD3 0.00 0.21 0.26 -0.04 3.65 4.08 1x9nA1 PHE 635 H 0.23 0.18 0.22 -0.55 8.34 8.41 1x9nA1 PHE 635 HA 0.07 0.11 0.41 -0.75 4.62 4.46 1x9nA1 PHE 635 HB2 0.07 0.34 0.09 -0.04 3.15 3.61 1x9nA1 PHE 635 HB3 0.04 -0.08 0.17 -0.04 3.06 3.15 1x9nA1 PHE 635 HD2 0.06 -0.03 -0.07 -0.04 7.28 7.19 1x9nA1 PHE 635 HE2 0.07 -0.02 -0.09 -0.04 7.38 7.30 1x9nA1 PHE 635 HZ 0.08 -0.01 -0.05 -0.04 7.32 7.31 1x9nA1 GLN 636 H -0.03 0.04 -0.23 -0.55 8.47 7.71 1x9nA1 GLN 636 HA -0.40 0.09 0.41 -0.75 4.36 3.71 1x9nA1 GLN 636 HB2 -0.03 -0.05 0.05 -0.04 2.15 2.08 1x9nA1 GLN 636 HB3 -0.07 0.07 -0.09 -0.04 2.02 1.89 1x9nA1 GLN 636 HG2 -0.15 0.04 -0.01 -0.04 2.40 2.24 1x9nA1 GLN 636 HG3 -0.04 -0.03 -0.00 -0.04 2.39 2.28 1x9nA1 GLN 636 HE21 -0.02 0.14 -0.04 -0.04 6.97 7.00 1x9nA1 GLN 636 HE22 -0.06 0.02 -0.04 -0.04 7.69 7.57 1x9nA1 VAL 637 H -0.02 0.11 -0.23 -0.55 8.24 7.56 1x9nA1 VAL 637 HA -0.01 0.01 0.33 -0.75 4.13 3.70 1x9nA1 VAL 637 HB 0.05 0.14 -0.08 -0.04 2.12 2.19 1x9nA1 VAL 637 HG13 0.03 -0.02 -0.09 -0.04 0.97 0.85 1x9nA1 VAL 637 HG23 0.01 -0.04 0.04 -0.04 0.95 0.92 1x9nA1 LEU 638 H 0.03 0.33 -0.28 -0.55 8.37 7.90 1x9nA1 LEU 638 HA 0.10 -0.01 0.33 -0.75 4.35 4.02 1x9nA1 LEU 638 HB2 0.18 -0.02 0.15 -0.04 1.64 1.91 1x9nA1 LEU 638 HB3 0.14 0.15 0.06 -0.04 1.64 1.95 1x9nA1 LEU 638 HG 0.21 -0.15 -0.05 -0.04 1.64 1.61 1x9nA1 LEU 638 HD13 0.29 -0.01 -0.13 -0.04 0.93 1.04 1x9nA1 LEU 638 HD23 0.19 -0.00 -0.03 -0.04 0.89 1.01 1x9nA1 THR 639 H -0.18 0.39 -0.34 -0.55 8.28 7.60 1x9nA1 THR 639 HA -0.01 0.03 0.22 -0.75 4.39 3.87 1x9nA1 THR 639 HB -0.10 -0.07 0.15 -0.04 4.32 4.26 1x9nA1 THR 639 HG23 -0.65 0.05 0.06 -0.04 1.22 0.64 1x9nA1 THR 640 H -0.00 0.41 -0.67 -0.55 8.28 7.46 1x9nA1 THR 640 HA -0.02 0.12 0.67 -0.75 4.39 4.41 1x9nA1 THR 640 HB -0.02 0.11 0.01 -0.04 4.32 4.38 1x9nA1 THR 640 HG23 0.02 -0.03 -0.17 -0.04 1.22 1.00 1x9nA1 ARG 641 H 0.02 0.26 0.04 -0.55 8.46 8.23 1x9nA1 ARG 641 HA 0.02 -0.06 0.60 -0.75 4.34 4.15 1x9nA1 ARG 641 HB2 0.01 0.06 -0.03 -0.04 1.90 1.90 1x9nA1 ARG 641 HB3 0.03 0.00 0.13 -0.04 1.80 1.93 1x9nA1 ARG 641 HG2 0.07 -0.12 0.12 -0.04 1.67 1.69 1x9nA1 ARG 641 HG3 0.09 0.26 0.19 -0.04 1.67 2.17 1x9nA1 ARG 641 HD2 0.12 0.14 0.04 -0.04 3.22 3.48 1x9nA1 ARG 641 HD3 0.20 -0.07 -0.02 -0.04 3.22 3.29 1x9nA1 LYS 642 H -0.00 0.06 0.18 -0.55 8.42 8.10 1x9nA1 LYS 642 HA -0.02 0.01 0.51 -0.75 4.32 4.06 1x9nA1 LYS 642 HB2 -0.01 0.03 0.16 -0.04 1.87 2.01 1x9nA1 LYS 642 HB3 -0.02 -0.04 -0.08 -0.04 1.79 1.61 1x9nA1 LYS 642 HG2 -0.01 0.04 0.10 -0.04 1.46 1.55 1x9nA1 LYS 642 HG3 -0.01 0.03 0.09 -0.04 1.46 1.53 1x9nA1 LYS 642 HD2 -0.01 -0.04 0.05 -0.04 1.69 1.65 1x9nA1 LYS 642 HD3 -0.01 -0.10 0.07 -0.04 1.68 1.60 1x9nA1 LYS 642 HE2 -0.01 0.05 0.05 -0.04 2.99 3.04 1x9nA1 LYS 642 HE3 -0.01 -0.01 0.05 -0.04 2.99 2.98 1x9nA1 ARG 643 H -0.03 0.01 0.16 -0.55 8.46 8.05 1x9nA1 ARG 643 HA -0.09 0.17 0.50 -0.75 4.34 4.17 1x9nA1 LYS 644 H -0.03 -0.08 0.01 -0.55 8.42 7.76 1x9nA1 LYS 644 HA -0.04 0.12 0.17 -0.75 4.32 3.81 1x9nA1 GLU 645 H -0.02 -0.02 0.02 -0.55 8.60 8.02 1x9nA1 GLU 645 HA -0.02 0.05 0.21 -0.75 4.29 3.77 1x9nA1 VAL 646 H -0.01 0.12 0.09 -0.55 8.24 7.88 1x9nA1 VAL 646 HA -0.01 0.30 0.74 -0.75 4.13 4.41 1x9nA1 ASP 647 H -0.00 0.20 -0.56 -0.55 8.40 7.49 1x9nA1 ASP 647 HA 0.00 0.10 0.65 -0.75 4.63 4.64 1x9nA1 ASP 647 HB2 0.01 -0.08 0.15 -0.04 2.71 2.75 1x9nA1 ASP 647 HB3 0.00 0.04 0.10 -0.04 2.70 2.81 1x9nA1 ALA 648 H 0.01 0.41 -0.10 -0.55 8.40 8.17 1x9nA1 ALA 648 HA 0.03 0.06 0.03 -0.75 4.34 3.70 1x9nA1 ALA 648 HB3 0.02 0.02 0.00 -0.04 1.41 1.42 1x9nA1 SER 649 H 0.02 0.01 -0.41 -0.55 8.46 7.52 1x9nA1 SER 649 HA 0.02 0.18 0.68 -0.75 4.49 4.61 1x9nA1 SER 649 HB2 0.01 0.03 -0.06 -0.04 3.95 3.89 1x9nA1 SER 649 HB3 0.01 0.03 0.06 -0.04 3.93 3.99 1x9nA1 GLU 650 H 0.02 0.55 -0.08 -0.55 8.60 8.54 1x9nA1 GLU 650 HA 0.01 0.09 0.43 -0.75 4.29 4.07 1x9nA1 GLU 650 HB2 0.01 0.13 0.16 -0.04 2.09 2.35 1x9nA1 GLU 650 HB3 0.01 -0.04 0.17 -0.04 1.99 2.09 1x9nA1 GLU 650 HG2 0.00 -0.03 0.05 -0.04 2.34 2.32 1x9nA1 GLU 650 HG3 0.01 0.02 0.04 -0.04 2.34 2.37 1x9nA1 ILE 651 H 0.03 0.20 -0.82 -0.55 8.25 7.11 1x9nA1 ILE 651 HA 0.04 0.01 0.49 -0.75 4.18 3.97 1x9nA1 ILE 651 HB 0.06 0.02 -0.08 -0.04 1.89 1.85 1x9nA1 ILE 651 HG12 0.05 -0.10 0.08 -0.04 1.49 1.49 1x9nA1 ILE 651 HG13 0.04 0.32 -0.03 -0.04 1.21 1.50 1x9nA1 ILE 651 HG23 0.06 -0.02 -0.02 -0.04 0.93 0.90 1x9nA1 ILE 651 HD13 0.04 -0.02 -0.02 -0.04 0.88 0.84 1x9nA1 GLN 652 H 0.03 0.28 0.26 -0.55 8.47 8.49 1x9nA1 GLN 652 HA 0.03 0.08 0.56 -0.75 4.36 4.28 1x9nA1 GLN 652 HB2 0.02 0.05 0.19 -0.04 2.15 2.37 1x9nA1 GLN 652 HB3 0.02 0.01 -0.02 -0.04 2.02 1.99 1x9nA1 GLN 652 HG2 0.01 -0.02 0.04 -0.04 2.40 2.39 1x9nA1 GLN 652 HG3 0.02 -0.03 0.07 -0.04 2.39 2.41 1x9nA1 GLN 652 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.91 1x9nA1 GLN 652 HE22 0.01 -0.04 0.01 -0.04 7.69 7.64 1x9nA1 VAL 653 H 0.05 0.08 -0.08 -0.55 8.24 7.74 1x9nA1 VAL 653 HA 0.06 0.11 0.79 -0.75 4.13 4.34 1x9nA1 VAL 653 HB 0.07 -0.03 0.13 -0.04 2.12 2.24 1x9nA1 VAL 653 HG13 0.09 0.04 -0.19 -0.04 0.97 0.87 1x9nA1 VAL 653 HG23 0.03 0.02 -0.07 -0.04 0.95 0.88 1x9nA1 GLN 654 H 0.09 0.15 0.19 -0.55 8.47 8.36 1x9nA1 GLN 654 HA 0.12 0.09 0.60 -0.75 4.36 4.43 1x9nA1 GLN 654 HB2 0.17 0.09 0.23 -0.04 2.15 2.60 1x9nA1 GLN 654 HB3 0.21 0.06 0.08 -0.04 2.02 2.33 1x9nA1 GLN 654 HG2 0.09 0.06 -0.02 -0.04 2.40 2.49 1x9nA1 GLN 654 HG3 0.10 -0.06 0.08 -0.04 2.39 2.48 1x9nA1 GLN 654 HE21 0.07 -0.00 0.03 -0.04 6.97 7.03 1x9nA1 GLN 654 HE22 0.08 0.03 0.02 -0.04 7.69 7.78 1x9nA1 VAL 655 H 0.14 0.20 0.22 -0.55 8.24 8.25 1x9nA1 VAL 655 HA 0.21 0.24 1.09 -0.75 4.13 4.91 1x9nA1 VAL 655 HB 0.09 -0.07 0.03 -0.04 2.12 2.13 1x9nA1 VAL 655 HG13 0.01 -0.02 -0.24 -0.04 0.97 0.68 1x9nA1 VAL 655 HG23 0.19 0.02 -0.28 -0.04 0.95 0.84 1x9nA1 CYS 656 H 0.17 0.88 0.30 -0.55 8.50 9.30 1x9nA1 CYS 656 HA -0.15 0.34 0.85 -0.75 4.58 4.86 1x9nA1 CYS 656 HB2 -0.62 0.21 -0.16 -0.04 2.97 2.36 1x9nA1 CYS 656 HB3 -0.20 -0.08 -0.07 -0.04 2.97 2.58 1x9nA1 LEU 657 H -0.14 0.52 0.19 -0.55 8.37 8.39 1x9nA1 LEU 657 HA -0.01 0.22 0.71 -0.75 4.35 4.51 1x9nA1 LEU 657 HB2 0.03 0.11 0.18 -0.04 1.64 1.91 1x9nA1 LEU 657 HB3 -0.02 -0.06 -0.17 -0.04 1.64 1.35 1x9nA1 LEU 657 HG 0.02 -0.01 -0.18 -0.04 1.64 1.43 1x9nA1 LEU 657 HD13 -0.09 0.00 -0.19 -0.04 0.93 0.60 1x9nA1 LEU 657 HD23 0.04 0.01 -0.09 -0.04 0.89 0.81 1x9nA1 TYR 658 H 0.12 0.84 0.36 -0.55 8.29 9.06 1x9nA1 TYR 658 HA -0.32 0.34 0.98 -0.75 4.56 4.81 1x9nA1 TYR 658 HB2 -0.39 -0.08 0.20 -0.04 3.06 2.75 1x9nA1 TYR 658 HB3 -0.56 0.00 0.06 -0.04 2.98 2.44 1x9nA1 TYR 658 HD2 -0.39 0.09 -0.09 -0.04 7.15 6.71 1x9nA1 TYR 658 HE2 -0.01 0.00 -0.11 -0.04 6.85 6.69 1x9nA1 ALA 659 H -0.31 0.43 0.11 -0.55 8.40 8.08 1x9nA1 ALA 659 HA -0.22 0.19 0.71 -0.75 4.34 4.26 1x9nA1 ALA 659 HB3 -0.28 -0.01 -0.05 -0.04 1.41 1.03 1x9nA1 PHE 660 H -0.51 0.23 0.42 -0.55 8.34 7.94 1x9nA1 PHE 660 HA -0.08 0.04 0.43 -0.75 4.62 4.26 1x9nA1 PHE 660 HB2 -0.09 -0.02 0.10 -0.04 3.15 3.10 1x9nA1 PHE 660 HB3 -0.01 0.08 -0.03 -0.04 3.06 3.06 1x9nA1 PHE 660 HD2 -0.03 0.03 -0.32 -0.04 7.28 6.92 1x9nA1 PHE 660 HE2 0.24 -0.04 -0.25 -0.04 7.38 7.29 1x9nA1 PHE 660 HZ 0.20 -0.03 -0.24 -0.04 7.32 7.20 1x9nA1 ASP 661 H -0.41 0.12 0.37 -0.55 8.40 7.94 1x9nA1 ASP 661 HA -0.06 0.13 0.54 -0.75 4.63 4.49 1x9nA1 ASP 661 HB2 0.21 0.07 -0.43 -0.04 2.71 2.52 1x9nA1 ASP 661 HB3 -0.02 -0.08 -0.06 -0.04 2.70 2.50 1x9nA1 LEU 662 H -0.06 0.26 0.04 -0.55 8.37 8.06 1x9nA1 LEU 662 HA -0.10 0.20 1.04 -0.75 4.35 4.74 1x9nA1 LEU 662 HB2 -0.11 -0.03 -0.15 -0.04 1.64 1.31 1x9nA1 LEU 662 HB3 -0.03 0.04 0.07 -0.04 1.64 1.68 1x9nA1 LEU 662 HG -0.07 0.02 -0.09 -0.04 1.64 1.46 1x9nA1 LEU 662 HD13 0.10 0.01 -0.21 -0.04 0.93 0.79 1x9nA1 LEU 662 HD23 0.10 0.06 -0.14 -0.04 0.89 0.87 1x9nA1 ILE 663 H -0.10 0.67 0.30 -0.55 8.25 8.57 1x9nA1 ILE 663 HA -0.19 0.09 0.32 -0.75 4.18 3.65 1x9nA1 ILE 663 HB -0.10 0.01 0.06 -0.04 1.89 1.81 1x9nA1 ILE 663 HG12 -0.24 -0.01 -0.06 -0.04 1.49 1.14 1x9nA1 ILE 663 HG13 -0.26 0.03 -0.15 -0.04 1.21 0.79 1x9nA1 ILE 663 HG23 -0.20 -0.00 0.01 -0.04 0.93 0.69 1x9nA1 ILE 663 HD13 -0.99 0.01 -0.13 -0.04 0.88 -0.27 1x9nA1 TYR 664 H 0.08 0.22 -0.09 -0.55 8.29 7.95 1x9nA1 TYR 664 HA -0.01 0.14 0.94 -0.75 4.56 4.88 1x9nA1 TYR 664 HB2 -0.06 0.07 -0.48 -0.04 3.06 2.55 1x9nA1 TYR 664 HB3 -0.07 -0.09 -0.06 -0.04 2.98 2.72 1x9nA1 TYR 664 HD2 -0.01 -0.12 -0.37 -0.04 7.15 6.61 1x9nA1 TYR 664 HE2 -0.01 0.02 -0.31 -0.04 6.85 6.51 1x9nA1 LEU 665 H -0.46 0.72 0.15 -0.55 8.37 8.23 1x9nA1 LEU 665 HA 0.06 0.25 1.10 -0.75 4.35 5.00 1x9nA1 LEU 665 HB2 0.05 -0.07 -0.35 -0.04 1.64 1.23 1x9nA1 LEU 665 HB3 -0.04 0.01 0.05 -0.04 1.64 1.62 1x9nA1 LEU 665 HG 0.15 0.01 -0.08 -0.04 1.64 1.67 1x9nA1 LEU 665 HD13 0.00 -0.00 -0.11 -0.04 0.93 0.78 1x9nA1 LEU 665 HD23 0.11 0.01 0.05 -0.04 0.89 1.02 1x9nA1 ASN 666 H 0.02 0.52 0.19 -0.55 8.53 8.71 1x9nA1 ASN 666 HA 0.01 -0.03 0.41 -0.75 4.76 4.39 1x9nA1 ASN 666 HB2 -0.05 0.24 0.13 -0.04 2.88 3.16 1x9nA1 ASN 666 HB3 -0.03 0.02 0.27 -0.04 2.79 3.01 1x9nA1 ASN 666 HD21 -0.03 0.02 -0.13 -0.04 7.03 6.85 1x9nA1 ASN 666 HD22 -0.03 0.01 -0.00 -0.04 7.74 7.68 1x9nA1 GLY 667 H -0.09 0.08 -0.11 -0.55 8.43 7.76 1x9nA1 GLY 667 HA2 0.08 0.01 0.27 -0.51 4.01 3.85 1x9nA1 GLY 667 HA3 -0.03 0.16 0.36 -0.51 4.01 3.99 1x9nA1 GLU 668 H -0.39 0.22 -0.86 -0.55 8.60 7.03 1x9nA1 GLU 668 HA -0.14 0.19 0.80 -0.75 4.29 4.38 1x9nA1 GLU 668 HB2 -0.17 -0.01 -0.10 -0.04 2.09 1.78 1x9nA1 GLU 668 HB3 -0.09 0.01 0.01 -0.04 1.99 1.87 1x9nA1 GLU 668 HG2 -0.09 -0.04 -0.20 -0.04 2.34 1.96 1x9nA1 GLU 668 HG3 -0.11 0.19 -0.00 -0.04 2.34 2.39 1x9nA1 SER 669 H -0.03 0.19 0.16 -0.55 8.46 8.24 1x9nA1 SER 669 HA 0.12 0.12 0.91 -0.75 4.49 4.88 1x9nA1 SER 669 HB2 0.25 0.08 0.09 -0.04 3.95 4.34 1x9nA1 SER 669 HB3 0.08 0.03 0.18 -0.04 3.93 4.18 1x9nA1 LEU 670 H 0.04 0.97 0.44 -0.55 8.37 9.27 1x9nA1 LEU 670 HA 0.00 0.13 0.67 -0.75 4.35 4.40 1x9nA1 LEU 670 HB2 -0.00 0.12 -0.23 -0.04 1.64 1.48 1x9nA1 LEU 670 HB3 0.01 -0.02 0.10 -0.04 1.64 1.70 1x9nA1 LEU 670 HG -0.01 -0.03 -0.08 -0.04 1.64 1.49 1x9nA1 LEU 670 HD13 -0.05 -0.02 -0.35 -0.04 0.93 0.47 1x9nA1 LEU 670 HD23 -0.01 0.02 -0.28 -0.04 0.89 0.58 1x9nA1 VAL 671 H 0.06 0.06 -0.21 -0.55 8.24 7.59 1x9nA1 VAL 671 HA 0.12 0.10 0.33 -0.75 4.13 3.93 1x9nA1 VAL 671 HB 0.07 -0.04 0.08 -0.04 2.12 2.18 1x9nA1 VAL 671 HG13 0.11 0.05 -0.22 -0.04 0.97 0.86 1x9nA1 VAL 671 HG23 0.07 0.03 0.10 -0.04 0.95 1.11 1x9nA1 ARG 672 H 0.05 0.13 -0.29 -0.55 8.46 7.80 1x9nA1 ARG 672 HA 0.05 0.08 0.49 -0.75 4.34 4.20 1x9nA1 ARG 672 HB2 0.03 -0.00 0.04 -0.04 1.90 1.92 1x9nA1 ARG 672 HB3 0.02 0.01 0.13 -0.04 1.80 1.93 1x9nA1 ARG 672 HG2 0.02 0.00 0.02 -0.04 1.67 1.67 1x9nA1 ARG 672 HG3 0.03 -0.01 -0.04 -0.04 1.67 1.62 1x9nA1 ARG 672 HD2 0.03 -0.03 -0.09 -0.04 3.22 3.09 1x9nA1 ARG 672 HD3 0.02 0.02 -0.02 -0.04 3.22 3.20 1x9nA1 GLU 673 H 0.06 0.54 -0.61 -0.55 8.60 8.05 1x9nA1 GLU 673 HA 0.03 0.15 0.93 -0.75 4.29 4.65 1x9nA1 GLU 673 HB2 0.04 0.15 0.05 -0.04 2.09 2.29 1x9nA1 GLU 673 HB3 0.02 -0.07 0.07 -0.04 1.99 1.98 1x9nA1 GLU 673 HG2 0.02 -0.17 -0.28 -0.04 2.34 1.87 1x9nA1 GLU 673 HG3 0.01 -0.02 -0.01 -0.04 2.34 2.28 1x9nA1 PRO 674 HA 0.06 0.20 0.37 -0.51 4.44 4.56 1x9nA1 PRO 674 HB2 0.02 -0.27 0.10 -0.04 2.28 2.09 1x9nA1 PRO 674 HB3 0.02 0.04 0.28 -0.04 2.02 2.32 1x9nA1 PRO 674 HG2 0.01 -0.01 0.13 -0.04 2.03 2.13 1x9nA1 PRO 674 HG3 0.02 0.10 0.11 -0.04 2.03 2.21 1x9nA1 PRO 674 HD2 0.02 0.03 0.23 -0.04 3.68 3.92 1x9nA1 PRO 674 HD3 0.02 0.23 0.26 -0.04 3.65 4.12 1x9nA1 LEU 675 H 0.08 0.38 0.33 -0.55 8.37 8.61 1x9nA1 LEU 675 HA 0.11 0.04 0.45 -0.75 4.35 4.19 1x9nA1 LEU 675 HB2 0.16 0.18 0.24 -0.04 1.64 2.18 1x9nA1 LEU 675 HB3 0.06 -0.01 0.33 -0.04 1.64 1.98 1x9nA1 LEU 675 HG 0.02 -0.11 -0.11 -0.04 1.64 1.40 1x9nA1 LEU 675 HD13 0.07 -0.03 0.09 -0.04 0.93 1.02 1x9nA1 LEU 675 HD23 0.03 0.03 -0.03 -0.04 0.89 0.87 1x9nA1 SER 676 H 0.02 0.56 0.01 -0.55 8.46 8.50 1x9nA1 SER 676 HA -0.01 0.02 0.34 -0.75 4.49 4.08 1x9nA1 SER 676 HB2 -0.00 -0.05 0.02 -0.04 3.95 3.87 1x9nA1 SER 676 HB3 -0.01 -0.01 -0.02 -0.04 3.93 3.85 1x9nA1 ARG 677 H 0.01 0.13 -0.15 -0.55 8.46 7.90 1x9nA1 ARG 677 HA -0.01 -0.02 0.33 -0.75 4.34 3.90 1x9nA1 ARG 677 HB2 0.01 -0.05 0.15 -0.04 1.90 1.96 1x9nA1 ARG 677 HB3 0.01 0.13 0.02 -0.04 1.80 1.93 1x9nA1 ARG 677 HG2 -0.00 -0.04 0.05 -0.04 1.67 1.63 1x9nA1 ARG 677 HG3 0.00 0.03 0.01 -0.04 1.67 1.66 1x9nA1 ARG 677 HD2 -0.00 0.04 -0.06 -0.04 3.22 3.15 1x9nA1 ARG 677 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.14 1x9nA1 ARG 678 H 0.02 0.61 -0.30 -0.55 8.46 8.24 1x9nA1 ARG 678 HA 0.00 -0.01 0.32 -0.75 4.34 3.90 1x9nA1 ARG 678 HB2 0.05 0.26 0.08 -0.04 1.90 2.25 1x9nA1 ARG 678 HB3 0.04 -0.06 0.10 -0.04 1.80 1.83 1x9nA1 ARG 678 HG2 0.00 0.05 0.11 -0.04 1.67 1.79 1x9nA1 ARG 678 HG3 0.03 -0.02 0.02 -0.04 1.67 1.65 1x9nA1 ARG 678 HD2 0.07 -0.22 -0.06 -0.04 3.22 2.97 1x9nA1 ARG 678 HD3 0.01 0.02 -0.11 -0.04 3.22 3.10 1x9nA1 ARG 679 H -0.01 0.96 0.12 -0.55 8.46 8.97 1x9nA1 ARG 679 HA -0.11 -0.04 0.33 -0.75 4.34 3.77 1x9nA1 ARG 679 HB2 -0.05 0.03 0.08 -0.04 1.90 1.92 1x9nA1 ARG 679 HB3 -0.05 0.09 0.12 -0.04 1.80 1.92 1x9nA1 ARG 679 HG2 -0.10 -0.02 -0.28 -0.04 1.67 1.23 1x9nA1 ARG 679 HG3 -0.18 -0.07 -0.03 -0.04 1.67 1.36 1x9nA1 ARG 679 HD2 -0.10 -0.01 -0.06 -0.04 3.22 3.01 1x9nA1 ARG 679 HD3 -0.06 0.05 -0.04 -0.04 3.22 3.13 1x9nA1 GLN 680 H -0.04 0.66 -0.21 -0.55 8.47 8.34 1x9nA1 GLN 680 HA -0.06 -0.03 0.42 -0.75 4.36 3.94 1x9nA1 GLN 680 HB2 -0.03 -0.06 0.07 -0.04 2.15 2.09 1x9nA1 GLN 680 HB3 -0.02 0.21 0.20 -0.04 2.02 2.36 1x9nA1 GLN 680 HG2 -0.01 0.04 -0.22 -0.04 2.40 2.16 1x9nA1 GLN 680 HG3 -0.02 -0.06 -0.07 -0.04 2.39 2.21 1x9nA1 GLN 680 HE21 -0.01 -0.03 -0.03 -0.04 6.97 6.85 1x9nA1 GLN 680 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.60 1x9nA1 LEU 681 H -0.02 0.65 0.04 -0.55 8.37 8.50 1x9nA1 LEU 681 HA 0.01 -0.04 0.37 -0.75 4.35 3.94 1x9nA1 LEU 681 HB2 0.00 0.24 0.14 -0.04 1.64 1.98 1x9nA1 LEU 681 HB3 0.03 -0.07 -0.06 -0.04 1.64 1.50 1x9nA1 LEU 681 HG -0.00 -0.01 0.09 -0.04 1.64 1.67 1x9nA1 LEU 681 HD13 -0.00 -0.01 -0.13 -0.04 0.93 0.74 1x9nA1 LEU 681 HD23 -0.00 -0.02 -0.01 -0.04 0.89 0.81 1x9nA1 LEU 682 H -0.05 0.47 -0.46 -0.55 8.37 7.79 1x9nA1 LEU 682 HA 0.08 -0.02 0.34 -0.75 4.35 4.00 1x9nA1 LEU 682 HB2 -0.14 -0.06 -0.04 -0.04 1.64 1.35 1x9nA1 LEU 682 HB3 -0.22 0.29 0.19 -0.04 1.64 1.86 1x9nA1 LEU 682 HG -0.69 0.02 -0.33 -0.04 1.64 0.61 1x9nA1 LEU 682 HD13 -0.29 -0.02 -0.10 -0.04 0.93 0.48 1x9nA1 LEU 682 HD23 -0.26 -0.04 -0.26 -0.04 0.89 0.28 1x9nA1 ARG 683 H -0.20 0.62 0.08 -0.55 8.46 8.41 1x9nA1 ARG 683 HA -0.33 -0.01 0.39 -0.75 4.34 3.63 1x9nA1 ARG 683 HB2 -0.03 0.01 0.03 -0.04 1.90 1.87 1x9nA1 ARG 683 HB3 -0.05 -0.07 0.09 -0.04 1.80 1.73 1x9nA1 ARG 683 HG2 -0.32 0.34 0.21 -0.04 1.67 1.86 1x9nA1 ARG 683 HG3 -0.13 -0.09 0.03 -0.04 1.67 1.44 1x9nA1 ARG 683 HD2 -0.23 -0.03 0.00 -0.04 3.22 2.92 1x9nA1 ARG 683 HD3 -0.45 -0.02 -0.03 -0.04 3.22 2.68 1x9nA1 GLU 684 H 0.02 0.61 -0.19 -0.55 8.60 8.49 1x9nA1 GLU 684 HA 0.05 0.00 0.28 -0.75 4.29 3.87 1x9nA1 GLU 684 HB2 0.02 0.07 0.04 -0.04 2.09 2.18 1x9nA1 GLU 684 HB3 0.01 -0.08 0.06 -0.04 1.99 1.94 1x9nA1 GLU 684 HG2 0.01 -0.07 -0.02 -0.04 2.34 2.22 1x9nA1 GLU 684 HG3 -0.00 0.32 -0.07 -0.04 2.34 2.54 1x9nA1 ASN 685 H 0.17 0.27 -0.50 -0.55 8.53 7.93 1x9nA1 ASN 685 HA -0.06 0.12 0.95 -0.75 4.76 5.03 1x9nA1 ASN 685 HB2 0.11 0.22 0.07 -0.04 2.88 3.23 1x9nA1 ASN 685 HB3 -0.23 -0.13 0.09 -0.04 2.79 2.48 1x9nA1 ASN 685 HD21 -0.00 -0.08 -0.13 -0.04 7.03 6.78 1x9nA1 ASN 685 HD22 0.03 0.15 -0.17 -0.04 7.74 7.71 1x9nA1 PHE 686 H 0.41 0.31 0.02 -0.55 8.34 8.52 1x9nA1 PHE 686 HA -0.00 0.21 1.14 -0.75 4.62 5.22 1x9nA1 PHE 686 HB2 0.47 0.04 0.07 -0.04 3.15 3.69 1x9nA1 PHE 686 HB3 0.33 0.01 0.11 -0.04 3.06 3.47 1x9nA1 PHE 686 HD2 -0.19 0.19 -0.10 -0.04 7.28 7.14 1x9nA1 PHE 686 HE2 -0.64 -0.03 -0.14 -0.04 7.38 6.52 1x9nA1 PHE 686 HZ -0.61 -0.08 -0.11 -0.04 7.32 6.47 1x9nA1 VAL 687 H 0.18 0.64 0.15 -0.55 8.24 8.66 1x9nA1 VAL 687 HA -0.01 0.02 0.84 -0.75 4.13 4.23 1x9nA1 VAL 687 HB -0.03 -0.06 -0.05 -0.04 2.12 1.94 1x9nA1 VAL 687 HG13 -0.09 0.04 -0.56 -0.04 0.97 0.32 1x9nA1 VAL 687 HG23 -0.05 0.05 -0.08 -0.04 0.95 0.82 1x9nA1 GLU 688 H -0.19 0.06 0.15 -0.55 8.60 8.07 1x9nA1 GLU 688 HA 0.07 0.26 0.65 -0.75 4.29 4.51 1x9nA1 GLU 688 HB2 -0.26 -0.05 0.03 -0.04 2.09 1.76 1x9nA1 GLU 688 HB3 -0.55 -0.15 0.27 -0.04 1.99 1.52 1x9nA1 GLU 688 HG2 -0.63 0.03 0.11 -0.04 2.34 1.81 1x9nA1 GLU 688 HG3 -0.24 0.01 0.12 -0.04 2.34 2.19 1x9nA1 THR 689 H -0.06 0.64 0.38 -0.55 8.28 8.69 1x9nA1 THR 689 HA -0.07 0.06 0.60 -0.75 4.39 4.22 1x9nA1 THR 689 HB -0.06 -0.00 0.05 -0.04 4.32 4.27 1x9nA1 THR 689 HG23 -0.04 0.02 0.09 -0.04 1.22 1.25 1x9nA1 GLU 690 H -0.08 0.14 0.08 -0.55 8.60 8.19 1x9nA1 GLU 690 HA -0.19 0.01 0.27 -0.75 4.29 3.62 1x9nA1 GLU 690 HB2 -0.03 0.00 0.12 -0.04 2.09 2.14 1x9nA1 GLU 690 HB3 -0.01 0.03 0.06 -0.04 1.99 2.03 1x9nA1 GLU 690 HG2 0.06 0.03 -0.11 -0.04 2.34 2.28 1x9nA1 GLU 690 HG3 -0.00 -0.01 0.02 -0.04 2.34 2.30 1x9nA1 GLY 691 H -0.56 0.12 0.05 -0.55 8.43 7.49 1x9nA1 GLY 691 HA2 -1.89 -0.01 0.21 -0.51 4.01 1.80 1x9nA1 GLY 691 HA3 -0.66 0.05 0.21 -0.51 4.01 3.09 1x9nA1 GLU 692 H -0.32 0.45 -0.70 -0.55 8.60 7.48 1x9nA1 GLU 692 HA -0.16 0.19 0.96 -0.75 4.29 4.52 1x9nA1 GLU 692 HB2 -0.10 0.10 0.07 -0.04 2.09 2.12 1x9nA1 GLU 692 HB3 -0.05 0.00 0.05 -0.04 1.99 1.95 1x9nA1 GLU 692 HG2 -0.03 -0.02 0.01 -0.04 2.34 2.25 1x9nA1 GLU 692 HG3 -0.06 0.02 -0.19 -0.04 2.34 2.07 1x9nA1 PHE 693 H -0.09 0.37 0.24 -0.55 8.34 8.31 1x9nA1 PHE 693 HA -0.30 0.25 0.78 -0.75 4.62 4.60 1x9nA1 PHE 693 HB2 -0.14 0.03 -0.07 -0.04 3.15 2.93 1x9nA1 PHE 693 HB3 -0.15 0.04 0.08 -0.04 3.06 3.00 1x9nA1 PHE 693 HD2 -0.15 -0.01 -0.10 -0.04 7.28 6.98 1x9nA1 PHE 693 HE2 -0.12 -0.06 -0.19 -0.04 7.38 6.98 1x9nA1 PHE 693 HZ -0.33 -0.02 -0.13 -0.04 7.32 6.80 1x9nA1 VAL 694 H -0.78 0.55 0.22 -0.55 8.24 7.69 1x9nA1 VAL 694 HA -0.61 0.06 0.81 -0.75 4.13 3.64 1x9nA1 VAL 694 HB -0.31 -0.00 -0.01 -0.04 2.12 1.75 1x9nA1 VAL 694 HG13 -0.39 -0.02 -0.50 -0.04 0.97 0.02 1x9nA1 VAL 694 HG23 -0.54 0.06 -0.24 -0.04 0.95 0.19 1x9nA1 PHE 695 H -0.48 0.10 0.11 -0.55 8.34 7.52 1x9nA1 PHE 695 HA -0.23 0.03 0.42 -0.75 4.62 4.08 1x9nA1 PHE 695 HB2 -0.07 -0.03 0.07 -0.04 3.15 3.08 1x9nA1 PHE 695 HB3 -0.07 0.09 0.00 -0.04 3.06 3.05 1x9nA1 PHE 695 HD2 -0.17 -0.04 -0.08 -0.04 7.28 6.96 1x9nA1 PHE 695 HE2 0.01 0.05 -0.07 -0.04 7.38 7.33 1x9nA1 PHE 695 HZ 0.14 0.19 -0.05 -0.04 7.32 7.57 1x9nA1 ALA 696 H 0.13 0.46 0.29 -0.55 8.40 8.73 1x9nA1 ALA 696 HA 0.26 0.01 0.44 -0.75 4.34 4.30 1x9nA1 ALA 696 HB3 0.24 0.00 0.10 -0.04 1.41 1.72 1x9nA1 THR 697 H 0.29 0.09 0.19 -0.55 8.28 8.31 1x9nA1 THR 697 HA 0.05 0.08 0.58 -0.75 4.39 4.35 1x9nA1 THR 697 HB -0.06 0.03 0.10 -0.04 4.32 4.35 1x9nA1 THR 697 HG23 0.11 0.02 0.08 -0.04 1.22 1.38 1x9nA1 SER 698 H 0.03 0.14 0.29 -0.55 8.46 8.37 1x9nA1 SER 698 HA 0.10 0.44 1.19 -0.75 4.49 5.46 1x9nA1 SER 698 HB2 -0.04 -0.10 -0.04 -0.04 3.95 3.73 1x9nA1 SER 698 HB3 0.00 -0.00 0.04 -0.04 3.93 3.93 1x9nA1 LEU 699 H -0.13 0.43 0.39 -0.55 8.37 8.51 1x9nA1 LEU 699 HA -0.31 0.10 0.72 -0.75 4.35 4.11 1x9nA1 LEU 699 HB2 -1.70 0.11 -0.24 -0.04 1.64 -0.24 1x9nA1 LEU 699 HB3 -1.01 -0.05 0.03 -0.04 1.64 0.56 1x9nA1 LEU 699 HG -0.41 -0.10 -0.23 -0.04 1.64 0.86 1x9nA1 LEU 699 HD13 -0.25 -0.02 -0.02 -0.04 0.93 0.59 1x9nA1 LEU 699 HD23 -0.77 0.01 -0.10 -0.04 0.89 -0.01 1x9nA1 ASP 700 H -0.17 0.21 0.09 -0.55 8.40 7.98 1x9nA1 ASP 700 HA -0.16 0.26 1.16 -0.75 4.63 5.13 1x9nA1 ASP 700 HB2 -0.11 -0.02 0.19 -0.04 2.71 2.73 1x9nA1 ASP 700 HB3 -0.12 0.02 0.10 -0.04 2.70 2.65 1x9nA1 THR 701 H -0.24 0.36 0.11 -0.55 8.28 7.97 1x9nA1 THR 701 HA -0.16 0.17 0.67 -0.75 4.39 4.31 1x9nA1 THR 701 HB -0.06 0.02 -0.09 -0.04 4.32 4.15 1x9nA1 THR 701 HG23 -0.06 -0.06 0.15 -0.04 1.22 1.21 1x9nA1 LYS 702 H -0.09 0.11 0.14 -0.55 8.42 8.02 1x9nA1 LYS 702 HA 0.04 0.23 0.43 -0.75 4.32 4.27 1x9nA1 LYS 702 HB2 0.07 0.08 0.17 -0.04 1.87 2.15 1x9nA1 LYS 702 HB3 -0.16 0.08 0.00 -0.04 1.79 1.67 1x9nA1 LYS 702 HG2 -0.04 -0.08 -0.04 -0.04 1.46 1.25 1x9nA1 LYS 702 HG3 0.01 -0.02 -0.03 -0.04 1.46 1.38 1x9nA1 LYS 702 HD2 -0.06 0.03 -0.04 -0.04 1.69 1.57 1x9nA1 LYS 702 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.55 1x9nA1 LYS 702 HE2 0.02 -0.04 0.00 -0.04 2.99 2.94 1x9nA1 LYS 702 HE3 0.04 0.10 -0.01 -0.04 2.99 3.07 1x9nA1 ASP 703 H -0.01 0.07 0.05 -0.55 8.40 7.97 1x9nA1 ASP 703 HA 0.02 0.16 0.59 -0.75 4.63 4.65 1x9nA1 ASP 703 HB2 -0.01 0.06 0.11 -0.04 2.71 2.83 1x9nA1 ASP 703 HB3 0.00 -0.03 0.13 -0.04 2.70 2.76 1x9nA1 ILE 704 H 0.03 0.21 0.18 -0.55 8.25 8.13 1x9nA1 ILE 704 HA 0.06 0.12 0.14 -0.75 4.18 3.74 1x9nA1 ILE 704 HB 0.03 -0.07 0.17 -0.04 1.89 1.98 1x9nA1 ILE 704 HG12 0.03 0.05 0.05 -0.04 1.49 1.58 1x9nA1 ILE 704 HG13 0.04 0.07 -0.00 -0.04 1.21 1.28 1x9nA1 ILE 704 HG23 0.03 0.01 -0.09 -0.04 0.93 0.85 1x9nA1 ILE 704 HD13 0.04 -0.02 0.19 -0.04 0.88 1.05 1x9nA1 GLU 705 H 0.03 0.13 0.03 -0.55 8.60 8.24 1x9nA1 GLU 705 HA 0.03 0.11 0.41 -0.75 4.29 4.08 1x9nA1 GLU 705 HB2 0.02 -0.03 0.12 -0.04 2.09 2.15 1x9nA1 GLU 705 HB3 0.02 0.05 -0.09 -0.04 1.99 1.94 1x9nA1 GLU 705 HG2 0.02 0.04 0.01 -0.04 2.34 2.36 1x9nA1 GLU 705 HG3 0.02 0.04 -0.01 -0.04 2.34 2.35 1x9nA1 GLN 706 H 0.03 -0.01 -0.44 -0.55 8.47 7.50 1x9nA1 GLN 706 HA 0.03 0.06 0.28 -0.75 4.36 3.99 1x9nA1 GLN 706 HB2 0.01 -0.05 0.05 -0.04 2.15 2.12 1x9nA1 GLN 706 HB3 -0.01 0.05 -0.08 -0.04 2.02 1.94 1x9nA1 GLN 706 HG2 0.00 0.01 0.00 -0.04 2.40 2.38 1x9nA1 GLN 706 HG3 -0.01 -0.05 0.01 -0.04 2.39 2.31 1x9nA1 GLN 706 HE21 -0.05 0.05 -0.03 -0.04 6.97 6.90 1x9nA1 GLN 706 HE22 -0.01 -0.00 -0.01 -0.04 7.69 7.62 1x9nA1 ILE 707 H 0.07 0.67 -0.17 -0.55 8.25 8.26 1x9nA1 ILE 707 HA 0.15 0.00 0.31 -0.75 4.18 3.90 1x9nA1 ILE 707 HB 0.10 0.17 0.11 -0.04 1.89 2.22 1x9nA1 ILE 707 HG12 0.22 0.02 -0.17 -0.04 1.49 1.51 1x9nA1 ILE 707 HG13 0.21 0.01 -0.09 -0.04 1.21 1.30 1x9nA1 ILE 707 HG23 0.10 -0.02 -0.17 -0.04 0.93 0.80 1x9nA1 ILE 707 HD13 0.10 0.03 -0.21 -0.04 0.88 0.76 1x9nA1 ALA 708 H 0.07 0.53 -0.00 -0.55 8.40 8.45 1x9nA1 ALA 708 HA 0.05 -0.03 0.36 -0.75 4.34 3.98 1x9nA1 ALA 708 HB3 0.03 0.02 0.09 -0.04 1.41 1.51 1x9nA1 GLU 709 H 0.08 0.66 -0.25 -0.55 8.60 8.53 1x9nA1 GLU 709 HA 0.06 -0.00 0.45 -0.75 4.29 4.04 1x9nA1 PHE 710 H 0.25 0.57 0.01 -0.55 8.34 8.62 1x9nA1 PHE 710 HA 0.11 -0.01 0.39 -0.75 4.62 4.36 1x9nA1 PHE 710 HB2 0.06 0.01 0.09 -0.04 3.15 3.27 1x9nA1 PHE 710 HB3 0.08 0.08 0.09 -0.04 3.06 3.27 1x9nA1 PHE 710 HD2 0.08 -0.03 -0.11 -0.04 7.28 7.18 1x9nA1 PHE 710 HE2 -0.12 -0.04 -0.50 -0.04 7.38 6.67 1x9nA1 PHE 710 HZ -0.28 0.21 -0.46 -0.04 7.32 6.75 1x9nA1 LEU 711 H 0.15 0.65 -0.13 -0.55 8.37 8.49 1x9nA1 LEU 711 HA -0.11 -0.02 0.18 -0.75 4.35 3.65 1x9nA1 LEU 711 HB2 0.03 -0.06 -0.02 -0.04 1.64 1.55 1x9nA1 LEU 711 HB3 0.02 0.16 0.09 -0.04 1.64 1.87 1x9nA1 LEU 711 HG -0.05 0.06 -0.24 -0.04 1.64 1.37 1x9nA1 LEU 711 HD13 -0.09 -0.02 0.06 -0.04 0.93 0.84 1x9nA1 LEU 711 HD23 -0.01 -0.02 -0.16 -0.04 0.89 0.65 1x9nA1 GLU 712 H 0.01 0.49 -0.30 -0.55 8.60 8.25 1x9nA1 GLU 712 HA -0.07 0.03 0.53 -0.75 4.29 4.03 1x9nA1 GLN 713 H 0.02 0.66 0.08 -0.55 8.47 8.69 1x9nA1 GLN 713 HA 0.00 0.01 0.43 -0.75 4.36 4.05 1x9nA1 GLN 713 HB2 0.11 -0.02 0.10 -0.04 2.15 2.30 1x9nA1 GLN 713 HB3 0.18 0.09 0.11 -0.04 2.02 2.36 1x9nA1 GLN 713 HG2 0.20 -0.04 -0.04 -0.04 2.40 2.48 1x9nA1 GLN 713 HG3 0.27 0.01 -0.14 -0.04 2.39 2.49 1x9nA1 GLN 713 HE21 0.06 0.00 -0.01 -0.04 6.97 6.99 1x9nA1 GLN 713 HE22 0.10 -0.03 -0.02 -0.04 7.69 7.70 1x9nA1 SER 714 H -0.25 0.54 -0.49 -0.55 8.46 7.72 1x9nA1 SER 714 HA -2.03 0.00 0.26 -0.75 4.49 1.97 1x9nA1 SER 714 HB2 -1.17 -0.02 -0.03 -0.04 3.95 2.70 1x9nA1 SER 714 HB3 -0.51 0.12 -0.07 -0.04 3.93 3.42 1x9nA1 VAL 715 H -0.25 0.43 -0.03 -0.55 8.24 7.85 1x9nA1 VAL 715 HA -0.23 0.01 0.63 -0.75 4.13 3.79 1x9nA1 VAL 715 HB -0.12 -0.02 0.17 -0.04 2.12 2.11 1x9nA1 VAL 715 HG13 -0.13 -0.01 0.21 -0.04 0.97 0.99 1x9nA1 VAL 715 HG23 -0.09 0.01 -0.07 -0.04 0.95 0.76 1x9nA1 LYS 716 H -0.17 0.34 -0.54 -0.55 8.42 7.50 1x9nA1 LYS 716 HA -0.07 0.06 0.50 -0.75 4.32 4.05 1x9nA1 LYS 716 HB2 -0.06 0.22 0.18 -0.04 1.87 2.17 1x9nA1 LYS 716 HB3 -0.02 -0.02 0.04 -0.04 1.79 1.75 1x9nA1 LYS 716 HG2 -0.02 -0.01 0.11 -0.04 1.46 1.49 1x9nA1 LYS 716 HG3 -0.04 -0.01 0.02 -0.04 1.46 1.39 1x9nA1 LYS 716 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.62 1x9nA1 LYS 716 HD3 -0.01 -0.04 0.00 -0.04 1.68 1.59 1x9nA1 LYS 716 HE2 -0.00 -0.06 -0.13 -0.04 2.99 2.76 1x9nA1 LYS 716 HE3 -0.01 -0.05 -0.04 -0.04 2.99 2.85 1x9nA1 ASP 717 H -0.22 0.31 -0.49 -0.55 8.40 7.46 1x9nA1 ASP 717 HA -0.00 0.14 0.82 -0.75 4.63 4.83 1x9nA1 ASP 717 HB2 -0.06 0.02 0.06 -0.04 2.71 2.69 1x9nA1 ASP 717 HB3 0.11 -0.08 0.17 -0.04 2.70 2.86 1x9nA1 SER 718 H -0.11 0.28 -0.42 -0.55 8.46 7.67 1x9nA1 SER 718 HA -0.10 0.08 0.37 -0.75 4.49 4.09 1x9nA1 SER 718 HB2 -0.03 0.03 0.01 -0.04 3.95 3.92 1x9nA1 SER 718 HB3 0.00 0.10 0.03 -0.04 3.93 4.01 1x9nA1 CYS 719 H -0.24 0.25 0.16 -0.55 8.50 8.12 1x9nA1 CYS 719 HA -0.24 0.04 0.78 -0.75 4.58 4.41 1x9nA1 CYS 719 HB2 -0.67 0.14 -0.08 -0.04 2.97 2.32 1x9nA1 CYS 719 HB3 -0.47 -0.13 -0.14 -0.04 2.97 2.18 1x9nA1 GLU 720 H -0.13 0.37 0.18 -0.55 8.60 8.47 1x9nA1 GLU 720 HA -0.06 -0.01 0.42 -0.75 4.29 3.88 1x9nA1 GLU 720 HB2 -0.08 0.04 0.02 -0.04 2.09 2.04 1x9nA1 GLU 720 HB3 -0.04 -0.08 0.05 -0.04 1.99 1.88 1x9nA1 GLU 720 HG2 -0.04 -0.05 0.07 -0.04 2.34 2.28 1x9nA1 GLU 720 HG3 -0.04 0.13 -0.14 -0.04 2.34 2.25 1x9nA1 GLY 721 H -0.22 0.13 -0.59 -0.55 8.43 7.20 1x9nA1 GLY 721 HA2 -0.24 0.08 0.24 -0.51 4.01 3.59 1x9nA1 GLY 721 HA3 -0.12 0.14 0.80 -0.51 4.01 4.32 1x9nA1 LEU 722 H -0.07 0.55 0.19 -0.55 8.37 8.49 1x9nA1 LEU 722 HA -0.04 0.52 1.01 -0.75 4.35 5.09 1x9nA1 LEU 722 HB2 0.00 -0.08 0.07 -0.04 1.64 1.60 1x9nA1 LEU 722 HB3 0.09 0.05 0.06 -0.04 1.64 1.80 1x9nA1 LEU 722 HG -0.06 -0.07 -0.23 -0.04 1.64 1.24 1x9nA1 LEU 722 HD13 0.37 -0.03 -0.13 -0.04 0.93 1.10 1x9nA1 LEU 722 HD23 -0.29 0.08 -0.37 -0.04 0.89 0.27 1x9nA1 VAL 724 HA 0.09 0.04 0.50 -0.75 4.13 3.99 1x9nA1 VAL 724 HB -0.20 -0.05 0.05 -0.04 2.12 1.87 1x9nA1 VAL 724 HG13 -0.28 -0.00 -0.05 -0.04 0.97 0.60 1x9nA1 VAL 724 HG23 -0.07 -0.04 -0.25 -0.04 0.95 0.55 1x9nA1 LYS 725 H 0.13 0.33 0.29 -0.55 8.42 8.61 1x9nA1 LYS 725 HA 0.25 0.21 0.96 -0.75 4.32 4.99 1x9nA1 LYS 725 HB2 -0.14 -0.11 0.06 -0.04 1.87 1.63 1x9nA1 LYS 725 HB3 -0.14 0.11 0.08 -0.04 1.79 1.80 1x9nA1 LYS 725 HG2 -2.18 0.06 -0.04 -0.04 1.46 -0.74 1x9nA1 LYS 725 HG3 -0.42 -0.00 -0.45 -0.04 1.46 0.54 1x9nA1 LYS 725 HD2 -0.41 -0.08 -0.08 -0.04 1.69 1.08 1x9nA1 LYS 725 HD3 -0.79 0.02 -0.05 -0.04 1.68 0.82 1x9nA1 LYS 725 HE2 -2.05 0.05 -0.11 -0.04 2.99 0.84 1x9nA1 LYS 725 HE3 -0.61 -0.00 -0.13 -0.04 2.99 2.20 1x9nA1 THR 726 H 0.04 0.27 0.20 -0.55 8.28 8.24 1x9nA1 THR 726 HA -0.04 0.08 1.01 -0.75 4.39 4.70 1x9nA1 THR 726 HB -0.18 -0.17 0.10 -0.04 4.32 4.03 1x9nA1 THR 726 HG23 -1.13 0.02 -0.01 -0.04 1.22 0.06 1x9nA1 LEU 727 H -0.01 0.61 0.31 -0.55 8.37 8.74 1x9nA1 LEU 727 HA 0.02 0.14 0.58 -0.75 4.35 4.33 1x9nA1 LEU 727 HB2 -0.02 -0.01 0.03 -0.04 1.64 1.60 1x9nA1 LEU 727 HB3 -0.01 -0.06 -0.03 -0.04 1.64 1.50 1x9nA1 LEU 727 HG 0.02 0.02 -0.25 -0.04 1.64 1.39 1x9nA1 LEU 727 HD13 -0.04 0.10 -0.70 -0.04 0.93 0.25 1x9nA1 LEU 727 HD23 -0.03 0.00 -0.15 -0.04 0.89 0.68 1x9nA1 ASP 728 H -0.01 0.09 0.15 -0.55 8.40 8.08 1x9nA1 ASP 728 HA 0.01 0.17 0.81 -0.75 4.63 4.86 1x9nA1 ASP 728 HB2 0.00 0.03 0.19 -0.04 2.71 2.90 1x9nA1 ASP 728 HB3 -0.00 -0.02 -0.08 -0.04 2.70 2.55 1x9nA1 VAL 729 H -0.03 0.08 0.06 -0.55 8.24 7.80 1x9nA1 VAL 729 HA -0.01 0.19 1.01 -0.75 4.13 4.57 1x9nA1 VAL 729 HB -0.05 -0.02 0.16 -0.04 2.12 2.16 1x9nA1 VAL 729 HG13 -0.02 0.04 -0.09 -0.04 0.97 0.86 1x9nA1 VAL 729 HG23 -0.01 0.01 0.01 -0.04 0.95 0.92 1x9nA1 ASP 730 H -0.01 0.15 0.06 -0.55 8.40 8.05 1x9nA1 ASP 730 HA -0.00 -0.01 0.27 -0.75 4.63 4.14 1x9nA1 ASP 730 HB2 -0.03 0.07 -0.18 -0.04 2.71 2.52 1x9nA1 ASP 730 HB3 -0.01 0.09 0.21 -0.04 2.70 2.95 1x9nA1 ALA 731 H 0.02 0.02 -0.33 -0.55 8.40 7.56 1x9nA1 ALA 731 HA 0.09 0.35 0.70 -0.75 4.34 4.73 1x9nA1 ALA 731 HB3 0.04 -0.00 -0.39 -0.04 1.41 1.02 1x9nA1 THR 732 H 0.04 0.02 -0.14 -0.55 8.28 7.65 1x9nA1 THR 732 HA 0.11 0.59 0.80 -0.75 4.39 5.14 1x9nA1 THR 732 HB 0.08 0.25 0.28 -0.04 4.32 4.88 1x9nA1 THR 732 HG23 0.04 -0.05 -0.34 -0.04 1.22 0.84 1x9nA1 TYR 733 H 0.17 0.86 0.30 -0.55 8.29 9.07 1x9nA1 TYR 733 HA -0.01 0.23 0.79 -0.75 4.56 4.82 1x9nA1 TYR 733 HB2 0.06 0.05 0.06 -0.04 3.06 3.20 1x9nA1 TYR 733 HB3 0.02 -0.10 0.23 -0.04 2.98 3.09 1x9nA1 TYR 733 HD2 0.10 -0.00 0.00 -0.04 7.15 7.21 1x9nA1 TYR 733 HE2 0.21 0.08 -0.02 -0.04 6.85 7.09 1x9nA1 GLU 734 H -0.02 0.14 -0.49 -0.55 8.60 7.68 1x9nA1 GLU 734 HA 0.00 0.18 0.79 -0.75 4.29 4.51 1x9nA1 GLU 734 HB2 -0.02 -0.01 0.09 -0.04 2.09 2.11 1x9nA1 GLU 734 HB3 -0.01 -0.01 0.00 -0.04 1.99 1.94 1x9nA1 GLU 734 HG2 0.04 0.03 -0.22 -0.04 2.34 2.15 1x9nA1 GLU 734 HG3 0.03 -0.02 -0.11 -0.04 2.34 2.21 1x9nA1 ILE 735 H -0.09 0.38 -0.02 -0.55 8.25 7.97 1x9nA1 ILE 735 HA -0.22 0.21 -0.10 -0.75 4.18 3.32 1x9nA1 ILE 735 HB -0.09 -0.00 0.01 -0.04 1.89 1.76 1x9nA1 ILE 735 HG12 -0.29 0.16 -0.19 -0.04 1.49 1.12 1x9nA1 ILE 735 HG13 -0.44 0.01 -0.17 -0.04 1.21 0.57 1x9nA1 ILE 735 HG23 -0.14 -0.02 -0.19 -0.04 0.93 0.54 1x9nA1 ILE 735 HD13 -0.21 0.05 -0.00 -0.04 0.88 0.67 1x9nA1 ALA 736 H -0.04 0.07 -0.51 -0.55 8.40 7.38 1x9nA1 ALA 736 HA -0.03 0.07 0.17 -0.75 4.34 3.79 1x9nA1 ALA 736 HB3 -0.01 0.02 -0.20 -0.04 1.41 1.18 1x9nA1 LYS 737 H -0.06 0.40 -0.46 -0.55 8.42 7.75 1x9nA1 LYS 737 HA -0.03 0.11 0.67 -0.75 4.32 4.33 1x9nA1 LYS 737 HB2 -0.04 0.08 -0.03 -0.04 1.87 1.84 1x9nA1 LYS 737 HB3 -0.02 -0.05 0.02 -0.04 1.79 1.69 1x9nA1 LYS 737 HG2 -0.02 0.00 -0.16 -0.04 1.46 1.24 1x9nA1 LYS 737 HG3 -0.03 0.00 -0.08 -0.04 1.46 1.32 1x9nA1 LYS 737 HD2 -0.01 -0.07 -0.02 -0.04 1.69 1.55 1x9nA1 LYS 737 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.57 1x9nA1 LYS 737 HE2 -0.00 0.03 -0.06 -0.04 2.99 2.91 1x9nA1 LYS 737 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.89 1x9nA1 ARG 738 H -0.09 0.18 -0.30 -0.55 8.46 7.69 1x9nA1 ARG 738 HA -0.06 -0.02 0.32 -0.75 4.34 3.83 1x9nA1 ARG 738 HB2 -0.04 0.12 -0.14 -0.04 1.90 1.80 1x9nA1 ARG 738 HB3 -0.07 -0.02 -0.11 -0.04 1.80 1.56 1x9nA1 ARG 738 HG2 -0.06 -0.03 -0.68 -0.04 1.67 0.86 1x9nA1 ARG 738 HG3 -0.02 -0.06 -0.25 -0.04 1.67 1.30 1x9nA1 ARG 738 HD2 0.02 0.04 0.00 -0.04 3.22 3.24 1x9nA1 ARG 738 HD3 0.00 0.02 -0.04 -0.04 3.22 3.17 1x9nA1 SER 739 H -0.13 0.08 -0.01 -0.55 8.46 7.86 1x9nA1 SER 739 HA -0.31 0.07 0.36 -0.75 4.49 3.86 1x9nA1 SER 739 HB2 -0.50 0.06 0.01 -0.04 3.95 3.48 1x9nA1 SER 739 HB3 -0.23 0.03 0.05 -0.04 3.93 3.73 1x9nA1 HIS 740 H -0.27 0.02 -0.13 -0.55 8.41 7.49 1x9nA1 HIS 740 HA -0.08 0.07 -0.29 -0.75 4.63 3.57 1x9nA1 HIS 740 HB2 0.01 -0.02 0.04 -0.04 3.26 3.25 1x9nA1 HIS 740 HB3 0.05 0.00 -0.57 -0.04 3.20 2.64 1x9nA1 HIS 740 HD2 -0.03 -0.02 0.01 -0.04 6.97 6.89 1x9nA1 HIS 740 HE1 -0.01 -0.01 0.00 -0.04 7.75 7.68 1x9nA1 ASN 741 H -0.31 0.64 0.04 -0.55 8.53 8.35 1x9nA1 ASN 741 HA 0.01 0.03 0.56 -0.75 4.76 4.61 1x9nA1 ASN 741 HB2 -0.26 0.46 -0.07 -0.04 2.88 2.96 1x9nA1 ASN 741 HB3 -0.42 -0.02 -0.01 -0.04 2.79 2.30 1x9nA1 ASN 741 HD21 0.03 0.38 0.17 -0.04 7.03 7.56 1x9nA1 ASN 741 HD22 0.02 -0.03 0.01 -0.04 7.74 7.70 1x9nA1 TRP 742 H -0.02 0.37 0.25 -0.55 7.97 8.02 1x9nA1 TRP 742 HA 0.15 0.19 0.95 -0.75 4.62 5.15 1x9nA1 TRP 742 HB2 0.05 0.05 0.05 -0.04 3.23 3.35 1x9nA1 TRP 742 HB3 0.07 0.07 -0.02 -0.04 3.23 3.31 1x9nA1 TRP 742 HD1 0.08 0.07 -0.12 -0.04 7.22 7.21 1x9nA1 TRP 742 HE1 0.06 0.01 -0.02 -0.04 10.20 10.21 1x9nA1 TRP 742 HE3 0.04 -0.03 -0.12 -0.04 7.59 7.44 1x9nA1 TRP 742 HZ2 0.26 -0.02 -0.05 -0.04 7.44 7.59 1x9nA1 TRP 742 HZ3 0.24 -0.08 -0.07 -0.04 7.13 7.17 1x9nA1 TRP 742 HH2 0.51 -0.09 -0.07 -0.04 7.19 7.49 1x9nA1 LEU 743 H 0.25 0.75 0.35 -0.55 8.37 9.18 1x9nA1 LEU 743 HA 0.13 0.21 0.98 -0.75 4.35 4.92 1x9nA1 LEU 743 HB2 -0.10 0.02 0.12 -0.04 1.64 1.65 1x9nA1 LEU 743 HB3 -0.07 -0.11 -0.03 -0.04 1.64 1.39 1x9nA1 LEU 743 HG 0.15 0.08 -0.18 -0.04 1.64 1.65 1x9nA1 LEU 743 HD13 -0.72 -0.04 -0.06 -0.04 0.93 0.08 1x9nA1 LEU 743 HD23 0.12 -0.01 -0.17 -0.04 0.89 0.79 1x9nA1 LYS 744 H 0.00 0.68 0.30 -0.55 8.42 8.84 1x9nA1 LYS 744 HA -0.00 0.46 1.08 -0.75 4.32 5.11 1x9nA1 LYS 744 HB2 -0.02 -0.03 -0.08 -0.04 1.87 1.70 1x9nA1 LYS 744 HB3 0.02 0.03 -0.15 -0.04 1.79 1.65 1x9nA1 LYS 744 HG2 -0.05 -0.13 0.13 -0.04 1.46 1.37 1x9nA1 LYS 744 HG3 -0.04 -0.07 -0.13 -0.04 1.46 1.18 1x9nA1 LYS 744 HD2 -0.00 -0.01 -0.18 -0.04 1.69 1.46 1x9nA1 LYS 744 HD3 0.03 0.05 -0.38 -0.04 1.68 1.34 1x9nA1 LYS 744 HE2 -0.07 0.05 -0.58 -0.04 2.99 2.35 1x9nA1 LYS 744 HE3 -0.10 -0.14 -0.11 -0.04 2.99 2.61 1x9nA1 LEU 745 H -0.03 0.79 0.18 -0.55 8.37 8.76 1x9nA1 LEU 745 HA -0.04 0.06 0.81 -0.75 4.35 4.43 1x9nA1 LEU 745 HB2 -0.03 0.11 0.03 -0.04 1.64 1.71 1x9nA1 LEU 745 HB3 -0.02 -0.06 0.08 -0.04 1.64 1.60 1x9nA1 LEU 745 HG -0.01 -0.01 -0.13 -0.04 1.64 1.44 1x9nA1 LEU 745 HD13 -0.03 -0.06 -0.16 -0.04 0.93 0.64 1x9nA1 LEU 745 HD23 -0.01 -0.01 -0.18 -0.04 0.89 0.65 1x9nA1 LYS 746 H -0.03 0.22 0.05 -0.55 8.42 8.11 1x9nA1 LYS 746 HA -0.04 0.29 0.83 -0.75 4.32 4.64 1x9nA1 LYS 746 HB2 -0.01 0.04 0.04 -0.04 1.87 1.90 1x9nA1 LYS 746 HB3 -0.03 0.06 -0.07 -0.04 1.79 1.70 1x9nA1 LYS 746 HG2 -0.00 -0.10 0.18 -0.04 1.46 1.49 1x9nA1 LYS 746 HG3 0.01 -0.05 0.01 -0.04 1.46 1.39 1x9nA1 LYS 746 HD2 -0.06 0.05 0.06 -0.04 1.69 1.70 1x9nA1 LYS 746 HD3 -0.04 -0.00 0.02 -0.04 1.68 1.62 1x9nA1 LYS 746 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 1x9nA1 LYS 746 HE3 -0.04 0.02 -0.04 -0.04 2.99 2.89 1x9nA1 LYS 747 H -0.05 0.55 0.31 -0.55 8.42 8.67 1x9nA1 LYS 747 HA -0.04 0.02 0.26 -0.75 4.32 3.80 1x9nA1 LYS 747 HB2 -0.04 0.00 0.03 -0.04 1.87 1.82 1x9nA1 LYS 747 HB3 -0.06 0.11 0.18 -0.04 1.79 1.97 1x9nA1 LYS 747 HG2 -0.04 0.33 0.30 -0.04 1.46 2.01 1x9nA1 LYS 747 HG3 -0.01 -0.27 0.15 -0.04 1.46 1.29 1x9nA1 LYS 747 HD2 -0.04 -0.02 0.09 -0.04 1.69 1.67 1x9nA1 LYS 747 HD3 -0.06 0.11 0.11 -0.04 1.68 1.80 1x9nA1 LYS 747 HE2 -0.01 -0.04 0.12 -0.04 2.99 3.02 1x9nA1 LYS 747 HE3 -0.00 -0.05 0.16 -0.04 2.99 3.06 1x9nA1 ASP 748 H 0.00 0.12 -0.14 -0.55 8.40 7.83 1x9nA1 ASP 748 HA 0.01 -0.04 0.46 -0.75 4.63 4.31 1x9nA1 ASP 748 HB2 0.05 0.02 0.08 -0.04 2.71 2.82 1x9nA1 ASP 748 HB3 0.09 0.00 0.07 -0.04 2.70 2.82 1x9nA1 TYR 749 H 0.12 0.23 0.04 -0.55 8.29 8.13 1x9nA1 TYR 749 HA -0.02 0.06 0.72 -0.75 4.56 4.57 1x9nA1 TYR 749 HB2 -0.03 -0.04 0.06 -0.04 3.06 3.01 1x9nA1 TYR 749 HB3 -0.03 0.10 -0.02 -0.04 2.98 3.00 1x9nA1 TYR 749 HD2 -0.02 -0.06 -0.02 -0.04 7.15 7.00 1x9nA1 TYR 749 HE2 -0.02 -0.07 0.06 -0.04 6.85 6.78 1x9nA1 LEU 750 H 0.03 0.22 -0.13 -0.55 8.37 7.95 1x9nA1 LEU 750 HA 0.01 0.07 0.67 -0.75 4.35 4.34 1x9nA1 LEU 750 HB2 0.00 -0.09 -0.05 -0.04 1.64 1.46 1x9nA1 LEU 750 HB3 -0.01 0.08 -0.17 -0.04 1.64 1.50 1x9nA1 LEU 750 HG -0.00 0.11 0.04 -0.04 1.64 1.75 1x9nA1 LEU 750 HD13 0.01 -0.03 0.16 -0.04 0.93 1.03 1x9nA1 LEU 750 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.78 1x9nA1 ASP 751 H -0.04 0.79 -0.21 -0.55 8.40 8.39 1x9nA1 ASP 751 HA -0.06 -0.00 0.54 -0.75 4.63 4.35 1x9nA1 ASP 751 HB2 -0.06 0.41 0.01 -0.04 2.71 3.03 1x9nA1 ASP 751 HB3 -0.11 -0.22 0.05 -0.04 2.70 2.37 1x9nA1 GLY 752 H -0.25 0.38 0.10 -0.55 8.43 8.12 1x9nA1 GLY 752 HA2 -0.41 0.11 0.36 -0.51 4.01 3.56 1x9nA1 GLY 752 HA3 -0.24 0.07 0.49 -0.51 4.01 3.82 1x9nA1 VAL 753 H -0.22 0.18 -0.06 -0.55 8.24 7.58 1x9nA1 VAL 753 HA -0.24 -0.05 0.30 -0.75 4.13 3.39 1x9nA1 VAL 753 HB -0.06 0.04 0.03 -0.04 2.12 2.09 1x9nA1 VAL 753 HG13 -0.06 0.06 0.16 -0.04 0.97 1.09 1x9nA1 VAL 753 HG23 -0.16 0.01 -0.37 -0.04 0.95 0.39 1x9nA1 GLY 754 H -0.00 0.02 0.05 -0.55 8.43 7.96 1x9nA1 GLY 754 HA2 -0.03 0.07 0.30 -0.51 4.01 3.85 1x9nA1 GLY 754 HA3 0.01 -0.01 0.43 -0.51 4.01 3.92 1x9nA1 ASP 755 H 0.01 0.16 0.17 -0.55 8.40 8.19 1x9nA1 ASP 755 HA 0.01 0.03 0.44 -0.75 4.63 4.36 1x9nA1 ASP 755 HB2 0.02 0.16 0.10 -0.04 2.71 2.95 1x9nA1 ASP 755 HB3 0.02 -0.05 -0.12 -0.04 2.70 2.52 1x9nA1 THR 756 H 0.01 0.21 0.22 -0.55 8.28 8.17 1x9nA1 THR 756 HA 0.03 0.29 0.87 -0.75 4.39 4.82 1x9nA1 THR 756 HB 0.02 -0.02 -0.05 -0.04 4.32 4.22 1x9nA1 THR 756 HG23 0.00 0.08 -0.21 -0.04 1.22 1.06 1x9nA1 LEU 757 H 0.03 0.57 0.28 -0.55 8.37 8.71 1x9nA1 LEU 757 HA 0.03 0.19 0.93 -0.75 4.35 4.75 1x9nA1 LEU 757 HB2 0.04 -0.03 -0.16 -0.04 1.64 1.45 1x9nA1 LEU 757 HB3 0.03 -0.05 0.04 -0.04 1.64 1.62 1x9nA1 LEU 757 HG 0.03 0.07 -0.16 -0.04 1.64 1.55 1x9nA1 LEU 757 HD13 0.03 -0.01 -0.16 -0.04 0.93 0.74 1x9nA1 LEU 757 HD23 0.03 -0.05 -0.58 -0.04 0.89 0.24 1x9nA1 ASP 758 H 0.03 0.14 0.19 -0.55 8.40 8.22 1x9nA1 ASP 758 HA 0.07 0.42 1.14 -0.75 4.63 5.50 1x9nA1 ASP 758 HB2 0.03 -0.09 0.19 -0.04 2.71 2.79 1x9nA1 ASP 758 HB3 0.05 0.07 0.01 -0.04 2.70 2.78 1x9nA1 LEU 759 H 0.10 0.62 0.28 -0.55 8.37 8.83 1x9nA1 LEU 759 HA 0.04 0.23 0.98 -0.75 4.35 4.85 1x9nA1 LEU 759 HB2 0.08 -0.04 -0.13 -0.04 1.64 1.51 1x9nA1 LEU 759 HB3 0.03 0.01 -0.09 -0.04 1.64 1.56 1x9nA1 LEU 759 HG 0.07 -0.06 -0.51 -0.04 1.64 1.10 1x9nA1 LEU 759 HD13 0.06 -0.00 -0.24 -0.04 0.93 0.71 1x9nA1 LEU 759 HD23 0.04 0.08 -0.31 -0.04 0.89 0.65 1x9nA1 VAL 760 H 0.00 0.64 0.36 -0.55 8.24 8.69 1x9nA1 VAL 760 HA -0.12 0.43 1.12 -0.75 4.13 4.80 1x9nA1 VAL 760 HB 0.02 -0.05 0.06 -0.04 2.12 2.10 1x9nA1 VAL 760 HG13 -0.03 0.05 -0.20 -0.04 0.97 0.75 1x9nA1 VAL 760 HG23 0.03 0.01 -0.09 -0.04 0.95 0.86 1x9nA1 VAL 761 H -0.38 0.60 0.25 -0.55 8.24 8.16 1x9nA1 VAL 761 HA -0.29 0.10 0.64 -0.75 4.13 3.83 1x9nA1 VAL 761 HB -0.53 -0.05 0.18 -0.04 2.12 1.68 1x9nA1 VAL 761 HG13 -0.36 -0.01 -0.15 -0.04 0.97 0.42 1x9nA1 VAL 761 HG23 -1.85 0.02 -0.10 -0.04 0.95 -1.02 1x9nA1 ILE 762 H -0.04 0.78 0.48 -0.55 8.25 8.92 1x9nA1 ILE 762 HA 0.03 0.24 0.92 -0.75 4.18 4.62 1x9nA1 ILE 762 HB 0.16 0.01 0.16 -0.04 1.89 2.17 1x9nA1 ILE 762 HG12 0.07 0.24 -0.09 -0.04 1.49 1.67 1x9nA1 ILE 762 HG13 0.19 0.02 -0.17 -0.04 1.21 1.20 1x9nA1 ILE 762 HG23 0.04 0.04 -0.20 -0.04 0.93 0.77 1x9nA1 ILE 762 HD13 0.14 -0.04 -0.18 -0.04 0.88 0.77 1x9nA1 GLY 763 H -0.05 0.13 0.26 -0.55 8.43 8.22 1x9nA1 GLY 763 HA2 -0.09 -0.05 0.30 -0.51 4.01 3.66 1x9nA1 GLY 763 HA3 -0.30 0.23 0.72 -0.51 4.01 4.15 1x9nA1 ALA 764 H -0.32 0.21 0.09 -0.55 8.40 7.83 1x9nA1 ALA 764 HA -0.53 0.21 1.08 -0.75 4.34 4.35 1x9nA1 ALA 764 HB3 -1.05 0.00 0.02 -0.04 1.41 0.34 1x9nA1 TYR 765 H -0.47 0.76 0.40 -0.55 8.29 8.43 1x9nA1 TYR 765 HA -0.32 -0.00 0.74 -0.75 4.56 4.23 1x9nA1 TYR 765 HB2 -0.21 -0.07 0.02 -0.04 3.06 2.75 1x9nA1 TYR 765 HB3 -0.17 0.11 0.01 -0.04 2.98 2.90 1x9nA1 TYR 765 HD2 -0.17 -0.02 -0.39 -0.04 7.15 6.53 1x9nA1 TYR 765 HE2 -0.09 0.10 -0.53 -0.04 6.85 6.29 1x9nA1 LEU 766 H -0.15 0.12 0.10 -0.55 8.37 7.90 1x9nA1 LEU 766 HA 0.02 0.10 0.63 -0.75 4.35 4.35 1x9nA1 LEU 766 HB2 -0.05 -0.06 0.10 -0.04 1.64 1.59 1x9nA1 LEU 766 HB3 -0.02 0.26 0.06 -0.04 1.64 1.90 1x9nA1 LEU 766 HG -0.24 -0.15 0.02 -0.04 1.64 1.22 1x9nA1 LEU 766 HD13 -0.06 0.02 -0.13 -0.04 0.93 0.72 1x9nA1 LEU 766 HD23 -0.00 0.02 -0.06 -0.04 0.89 0.81 1x9nA1 GLY 767 H 0.02 0.70 0.32 -0.55 8.43 8.92 1x9nA1 GLY 767 HA2 -0.00 0.02 0.57 -0.51 4.01 4.09 1x9nA1 GLY 767 HA3 0.01 0.14 0.02 -0.51 4.01 3.66 1x9nA1 ARG 768 H 0.00 0.12 0.06 -0.55 8.46 8.10 1x9nA1 ARG 768 HA -0.01 0.28 0.89 -0.75 4.34 4.74 1x9nA1 ARG 768 HB2 -0.00 -0.05 -0.08 -0.04 1.90 1.72 1x9nA1 ARG 768 HB3 -0.01 0.21 0.10 -0.04 1.80 2.06 1x9nA1 ARG 768 HG2 -0.01 0.12 -0.26 -0.04 1.67 1.47 1x9nA1 ARG 768 HG3 -0.01 -0.18 -0.16 -0.04 1.67 1.28 1x9nA1 ARG 768 HD2 -0.02 -0.00 -0.05 -0.04 3.22 3.11 1x9nA1 ARG 768 HD3 -0.01 -0.03 -0.04 -0.04 3.22 3.10 1x9nA1 GLY 769 H -0.01 0.48 0.21 -0.55 8.43 8.57 1x9nA1 GLY 769 HA2 -0.00 0.12 0.38 -0.51 4.01 3.99 1x9nA1 GLY 769 HA3 -0.00 -0.03 0.51 -0.51 4.01 3.98 1x9nA1 LYS 770 H 0.00 0.10 0.30 -0.55 8.42 8.27 1x9nA1 LYS 770 HA -0.00 0.14 0.58 -0.75 4.32 4.28 1x9nA1 LYS 770 HB2 0.01 -0.01 0.10 -0.04 1.87 1.93 1x9nA1 LYS 770 HB3 0.00 0.01 0.11 -0.04 1.79 1.87 1x9nA1 LYS 770 HG2 0.00 -0.07 0.20 -0.04 1.46 1.55 1x9nA1 LYS 770 HG3 0.01 0.00 0.15 -0.04 1.46 1.57 1x9nA1 LYS 770 HD2 -0.00 0.00 0.05 -0.04 1.69 1.70 1x9nA1 LYS 770 HD3 -0.00 0.05 0.03 -0.04 1.68 1.72 1x9nA1 LYS 770 HE2 -0.00 -0.01 0.03 -0.04 2.99 2.97 1x9nA1 LYS 770 HE3 -0.00 0.00 0.03 -0.04 2.99 2.98 1x9nA1 ARG 771 H 0.01 0.18 0.08 -0.55 8.46 8.18 1x9nA1 ARG 771 HA 0.01 0.07 0.32 -0.75 4.34 3.98 1x9nA1 ARG 771 HB2 0.02 -0.07 0.16 -0.04 1.90 1.97 1x9nA1 ARG 771 HB3 0.03 -0.06 0.02 -0.04 1.80 1.74 1x9nA1 ARG 771 HG2 0.05 -0.03 0.14 -0.04 1.67 1.79 1x9nA1 ARG 771 HG3 0.09 0.09 0.17 -0.04 1.67 1.98 1x9nA1 ARG 771 HD2 0.07 0.07 0.02 -0.04 3.22 3.34 1x9nA1 ARG 771 HD3 0.04 -0.03 -0.18 -0.04 3.22 3.01 1x9nA1 ALA 772 H -0.01 0.06 -1.76 -0.55 8.40 6.14 1x9nA1 ALA 772 HA -0.02 0.22 0.08 -0.75 4.34 3.86 1x9nA1 ALA 772 HB3 -0.02 -0.00 -0.04 -0.04 1.41 1.31 1x9nA1 GLY 773 H -0.03 0.30 0.13 -0.55 8.43 8.28 1x9nA1 GLY 773 HA2 -0.05 0.05 0.37 -0.51 4.01 3.87 1x9nA1 GLY 773 HA3 -0.06 0.02 0.18 -0.51 4.01 3.64 1x9nA1 ARG 774 H -0.11 0.47 -0.71 -0.55 8.46 7.55 1x9nA1 ARG 774 HA -0.74 0.13 0.55 -0.75 4.34 3.53 1x9nA1 ARG 774 HB2 -0.34 -0.25 0.19 -0.04 1.90 1.46 1x9nA1 ARG 774 HB3 -0.48 0.00 0.07 -0.04 1.80 1.35 1x9nA1 ARG 774 HG2 -0.11 0.28 -0.24 -0.04 1.67 1.57 1x9nA1 ARG 774 HG3 -0.07 0.01 -0.08 -0.04 1.67 1.48 1x9nA1 ARG 774 HD2 -0.06 -0.13 -0.07 -0.04 3.22 2.91 1x9nA1 ARG 774 HD3 -0.13 -0.05 -0.08 -0.04 3.22 2.92 1x9nA1 TYR 775 H -0.20 0.09 0.11 -0.55 8.29 7.75 1x9nA1 TYR 775 HA -0.13 0.12 0.95 -0.75 4.56 4.75 1x9nA1 TYR 775 HB2 0.01 -0.04 0.05 -0.04 3.06 3.05 1x9nA1 TYR 775 HB3 -0.49 -0.01 0.07 -0.04 2.98 2.50 1x9nA1 TYR 775 HD2 0.16 0.03 -0.22 -0.04 7.15 7.08 1x9nA1 TYR 775 HE2 0.11 0.02 -0.19 -0.04 6.85 6.75 1x9nA1 GLY 776 H -0.02 0.54 0.20 -0.55 8.43 8.61 1x9nA1 GLY 776 HA2 0.05 0.11 0.73 -0.51 4.01 4.39 1x9nA1 GLY 776 HA3 0.01 -0.01 0.24 -0.51 4.01 3.75 1x9nA1 GLY 777 H -0.30 0.26 0.15 -0.55 8.43 8.00 1x9nA1 GLY 777 HA2 0.14 0.22 0.78 -0.51 4.01 4.64 1x9nA1 GLY 777 HA3 0.08 0.01 0.14 -0.51 4.01 3.72 1x9nA1 PHE 778 H 0.41 0.38 0.37 -0.55 8.34 8.95 1x9nA1 PHE 778 HA 0.02 0.34 1.19 -0.75 4.62 5.41 1x9nA1 PHE 778 HB2 0.25 -0.05 0.01 -0.04 3.15 3.32 1x9nA1 PHE 778 HB3 -0.07 -0.02 0.07 -0.04 3.06 3.00 1x9nA1 PHE 778 HD2 0.11 0.08 -0.13 -0.04 7.28 7.30 1x9nA1 PHE 778 HE2 0.01 0.04 -0.18 -0.04 7.38 7.21 1x9nA1 PHE 778 HZ 0.27 0.03 -0.16 -0.04 7.32 7.41 1x9nA1 LEU 779 H 0.09 0.54 0.39 -0.55 8.37 8.84 1x9nA1 LEU 779 HA 0.23 0.14 0.96 -0.75 4.35 4.93 1x9nA1 LEU 779 HB2 -0.04 0.08 -0.03 -0.04 1.64 1.61 1x9nA1 LEU 779 HB3 -0.05 -0.08 0.16 -0.04 1.64 1.62 1x9nA1 LEU 779 HG 0.13 -0.04 -0.15 -0.04 1.64 1.54 1x9nA1 LEU 779 HD13 0.30 0.01 -0.06 -0.04 0.93 1.14 1x9nA1 LEU 779 HD23 0.06 0.03 -0.09 -0.04 0.89 0.85 1x9nA1 LEU 780 H 0.09 0.68 0.35 -0.55 8.37 8.95 1x9nA1 LEU 780 HA -0.00 0.41 1.01 -0.75 4.35 5.01 1x9nA1 LEU 780 HB2 0.05 0.01 0.02 -0.04 1.64 1.67 1x9nA1 LEU 780 HB3 0.04 -0.04 -0.12 -0.04 1.64 1.48 1x9nA1 LEU 780 HG 0.19 -0.00 -0.31 -0.04 1.64 1.47 1x9nA1 LEU 780 HD13 0.26 -0.01 -0.26 -0.04 0.93 0.88 1x9nA1 LEU 780 HD23 -0.07 0.03 -0.42 -0.04 0.89 0.39 1x9nA1 ALA 781 H 0.01 0.55 0.37 -0.55 8.40 8.78 1x9nA1 ALA 781 HA 0.02 0.15 0.96 -0.75 4.34 4.72 1x9nA1 ALA 781 HB3 0.06 -0.01 -0.33 -0.04 1.41 1.09 1x9nA1 SER 782 H 0.02 0.43 0.24 -0.55 8.46 8.61 1x9nA1 SER 782 HA 0.06 0.20 0.83 -0.75 4.49 4.83 1x9nA1 SER 782 HB2 0.05 -0.00 -0.07 -0.04 3.95 3.89 1x9nA1 SER 782 HB3 0.03 -0.00 0.02 -0.04 3.93 3.93 1x9nA1 TYR 783 H 0.15 0.58 0.31 -0.55 8.29 8.78 1x9nA1 TYR 783 HA 0.02 0.21 1.01 -0.75 4.56 5.04 1x9nA1 TYR 783 HB2 0.01 0.18 -0.03 -0.04 3.06 3.18 1x9nA1 TYR 783 HB3 0.00 0.04 0.03 -0.04 2.98 3.01 1x9nA1 TYR 783 HD2 -0.01 -0.08 -0.20 -0.04 7.15 6.82 1x9nA1 TYR 783 HE2 -0.04 -0.05 -0.11 -0.04 6.85 6.61 1x9nA1 ASP 784 H -0.29 0.69 0.28 -0.55 8.40 8.53 1x9nA1 ASP 784 HA -0.10 -0.08 1.00 -0.75 4.63 4.69 1x9nA1 ASP 784 HB2 -0.09 0.02 0.18 -0.04 2.71 2.78 1x9nA1 ASP 784 HB3 -0.17 0.07 0.22 -0.04 2.70 2.78 1x9nA1 GLU 785 H -0.05 0.11 0.23 -0.55 8.60 8.34 1x9nA1 GLU 785 HA -0.33 0.27 0.90 -0.75 4.29 4.38 1x9nA1 GLU 785 HB2 0.21 0.09 0.09 -0.04 2.09 2.43 1x9nA1 GLU 785 HB3 0.74 0.09 0.02 -0.04 1.99 2.81 1x9nA1 GLU 785 HG2 0.05 -0.07 0.08 -0.04 2.34 2.35 1x9nA1 GLU 785 HG3 0.10 0.08 0.01 -0.04 2.34 2.49 1x9nA1 ASP 786 H -0.04 0.01 0.10 -0.55 8.40 7.92 1x9nA1 ASP 786 HA -0.01 0.16 0.47 -0.75 4.63 4.50 1x9nA1 ASP 786 HB2 -0.02 0.02 0.00 -0.04 2.71 2.67 1x9nA1 ASP 786 HB3 -0.01 0.09 0.08 -0.04 2.70 2.82 1x9nA1 SER 787 H -0.09 -0.10 -0.33 -0.55 8.46 7.39 1x9nA1 SER 787 HA -0.04 0.23 0.72 -0.75 4.49 4.65 1x9nA1 SER 787 HB2 -0.04 0.10 0.03 -0.04 3.95 3.99 1x9nA1 SER 787 HB3 -0.04 -0.01 -0.01 -0.04 3.93 3.83 1x9nA1 GLU 788 H -0.15 -0.22 -0.67 -0.55 8.60 7.01 1x9nA1 GLU 788 HA -0.27 -0.01 0.42 -0.75 4.29 3.68 1x9nA1 GLU 788 HB2 -0.04 0.06 -0.38 -0.04 2.09 1.69 1x9nA1 GLU 788 HB3 -0.04 -0.03 0.29 -0.04 1.99 2.17 1x9nA1 GLU 788 HG2 0.08 -0.07 0.09 -0.04 2.34 2.40 1x9nA1 GLU 788 HG3 0.02 0.21 0.08 -0.04 2.34 2.60 1x9nA1 GLU 789 H -0.26 0.19 -0.02 -0.55 8.60 7.96 1x9nA1 GLU 789 HA 0.06 0.07 0.83 -0.75 4.29 4.50 1x9nA1 GLU 789 HB2 0.00 0.10 -0.07 -0.04 2.09 2.08 1x9nA1 GLU 789 HB3 0.05 -0.00 0.08 -0.04 1.99 2.08 1x9nA1 GLU 789 HG2 -0.04 0.38 -0.32 -0.04 2.34 2.32 1x9nA1 GLU 789 HG3 -0.09 -0.29 -0.19 -0.04 2.34 1.73 1x9nA1 LEU 790 H 0.18 0.20 0.07 -0.55 8.37 8.28 1x9nA1 LEU 790 HA 0.04 0.17 0.85 -0.75 4.35 4.65 1x9nA1 LEU 790 HB2 0.13 -0.05 0.13 -0.04 1.64 1.81 1x9nA1 LEU 790 HB3 0.09 -0.01 -0.04 -0.04 1.64 1.65 1x9nA1 LEU 790 HG 0.24 -0.05 -0.07 -0.04 1.64 1.72 1x9nA1 LEU 790 HD13 0.21 -0.01 -0.07 -0.04 0.93 1.02 1x9nA1 LEU 790 HD23 0.19 -0.01 -0.17 -0.04 0.89 0.87 1x9nA1 GLN 791 H 0.01 0.17 0.16 -0.55 8.47 8.26 1x9nA1 GLN 791 HA 0.04 0.27 0.88 -0.75 4.36 4.79 1x9nA1 GLN 791 HB2 0.01 -0.18 0.14 -0.04 2.15 2.08 1x9nA1 GLN 791 HB3 0.03 0.01 -0.03 -0.04 2.02 2.00 1x9nA1 GLN 791 HG2 -0.00 0.13 -0.10 -0.04 2.40 2.39 1x9nA1 GLN 791 HG3 -0.03 0.07 -0.07 -0.04 2.39 2.31 1x9nA1 GLN 791 HE21 -0.02 0.00 0.02 -0.04 6.97 6.93 1x9nA1 GLN 791 HE22 -0.04 0.09 -0.03 -0.04 7.69 7.67 1x9nA1 ALA 792 H 0.09 0.58 0.32 -0.55 8.40 8.85 1x9nA1 ALA 792 HA 0.07 0.05 0.41 -0.75 4.34 4.12 1x9nA1 ALA 792 HB3 0.20 -0.01 0.14 -0.04 1.41 1.70 1x9nA1 ILE 793 H -0.06 1.09 0.71 -0.55 8.25 9.44 1x9nA1 ILE 793 HA -0.18 0.13 0.73 -0.75 4.18 4.11 1x9nA1 ILE 793 HB -0.04 -0.14 0.10 -0.04 1.89 1.77 1x9nA1 ILE 793 HG12 -0.03 -0.08 -0.01 -0.04 1.49 1.32 1x9nA1 ILE 793 HG13 -0.03 -0.05 -0.12 -0.04 1.21 0.97 1x9nA1 ILE 793 HG23 -0.06 0.04 -0.15 -0.04 0.93 0.72 1x9nA1 ILE 793 HD13 -0.11 0.03 0.01 -0.04 0.88 0.77 1x9nA1 CYS 794 H -0.21 0.38 0.36 -0.55 8.50 8.49 1x9nA1 CYS 794 HA -0.78 0.10 0.56 -0.75 4.58 3.70 1x9nA1 CYS 794 HB2 -0.08 0.07 0.20 -0.04 2.97 3.12 1x9nA1 CYS 794 HB3 -0.23 -0.07 -0.20 -0.04 2.97 2.43 1x9nA1 LYS 795 H 0.09 0.15 0.20 -0.55 8.42 8.31 1x9nA1 LYS 795 HA 0.20 0.23 1.02 -0.75 4.32 5.01 1x9nA1 LYS 795 HB2 0.10 -0.04 0.12 -0.04 1.87 2.00 1x9nA1 LYS 795 HB3 0.09 0.03 0.08 -0.04 1.79 1.96 1x9nA1 LYS 795 HG2 0.28 0.07 0.03 -0.04 1.46 1.80 1x9nA1 LYS 795 HG3 0.20 -0.09 -0.04 -0.04 1.46 1.48 1x9nA1 LYS 795 HD2 -0.73 0.04 -0.11 -0.04 1.69 0.85 1x9nA1 LYS 795 HD3 -0.20 0.00 -0.06 -0.04 1.68 1.38 1x9nA1 LYS 795 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1x9nA1 LYS 795 HE3 -0.15 0.01 -0.05 -0.04 2.99 2.75 1x9nA1 LEU 796 H 0.33 0.52 0.29 -0.55 8.37 8.96 1x9nA1 LEU 796 HA 0.27 0.20 0.92 -0.75 4.35 4.98 1x9nA1 LEU 796 HB2 0.35 0.04 -0.29 -0.04 1.64 1.69 1x9nA1 LEU 796 HB3 0.57 -0.05 -0.01 -0.04 1.64 2.10 1x9nA1 LEU 796 HG 0.51 -0.03 -0.13 -0.04 1.64 1.95 1x9nA1 LEU 796 HD13 0.32 0.01 -0.27 -0.04 0.93 0.95 1x9nA1 LEU 796 HD23 0.94 -0.01 -0.15 -0.04 0.89 1.63 1x9nA1 GLY 797 H 0.22 0.17 0.17 -0.55 8.43 8.45 1x9nA1 GLY 797 HA2 0.50 0.29 1.11 -0.51 4.01 5.40 1x9nA1 GLY 797 HA3 0.20 0.04 0.29 -0.51 4.01 4.04 1x9nA1 THR 798 H -0.07 0.10 0.22 -0.55 8.28 7.99 1x9nA1 THR 798 HA -0.71 0.17 0.65 -0.75 4.39 3.75 1x9nA1 THR 798 HB -0.08 0.11 -0.26 -0.04 4.32 4.05 1x9nA1 THR 798 HG23 -0.07 0.02 -0.06 -0.04 1.22 1.07 1x9nA1 GLY 799 H -0.35 0.25 0.13 -0.55 8.43 7.91 1x9nA1 GLY 799 HA2 -0.09 0.06 0.41 -0.51 4.01 3.88 1x9nA1 GLY 799 HA3 -0.05 0.23 0.95 -0.51 4.01 4.64 1x9nA1 PHE 800 H -1.49 0.04 -0.32 -0.55 8.34 6.02 1x9nA1 PHE 800 HA -0.19 0.12 0.52 -0.75 4.62 4.32 1x9nA1 PHE 800 HB2 -0.27 0.14 -0.18 -0.04 3.15 2.80 1x9nA1 PHE 800 HB3 -0.82 -0.03 -0.10 -0.04 3.06 2.06 1x9nA1 PHE 800 HD2 -0.66 0.01 -0.19 -0.04 7.28 6.40 1x9nA1 PHE 800 HE2 0.14 0.11 -0.23 -0.04 7.38 7.36 1x9nA1 PHE 800 HZ 0.31 0.04 -0.37 -0.04 7.32 7.25 1x9nA1 SER 801 H -0.01 0.07 0.15 -0.55 8.46 8.11 1x9nA1 SER 801 HA 0.00 0.23 0.70 -0.75 4.49 4.67 1x9nA1 SER 801 HB2 -0.01 0.03 0.17 -0.04 3.95 4.09 1x9nA1 SER 801 HB3 -0.01 0.15 0.14 -0.04 3.93 4.17 1x9nA1 ASP 802 H -0.00 0.20 0.15 -0.55 8.40 8.20 1x9nA1 ASP 802 HA 0.01 0.17 0.43 -0.75 4.63 4.50 1x9nA1 ASP 802 HB2 -0.01 -0.08 0.19 -0.04 2.71 2.77 1x9nA1 ASP 802 HB3 -0.01 0.09 0.01 -0.04 2.70 2.75 1x9nA1 GLU 803 H -0.02 0.12 -0.02 -0.55 8.60 8.14 1x9nA1 GLU 803 HA -0.03 0.12 0.42 -0.75 4.29 4.04 1x9nA1 GLU 803 HB2 -0.03 0.01 0.12 -0.04 2.09 2.15 1x9nA1 GLU 803 HB3 -0.05 -0.02 -0.00 -0.04 1.99 1.88 1x9nA1 GLU 803 HG2 -0.03 0.02 -0.06 -0.04 2.34 2.22 1x9nA1 GLU 803 HG3 -0.02 0.03 0.04 -0.04 2.34 2.35 1x9nA1 GLU 804 H -0.08 0.01 -0.30 -0.55 8.60 7.68 1x9nA1 GLU 804 HA -0.24 0.04 0.34 -0.75 4.29 3.67 1x9nA1 GLU 804 HB2 -0.13 -0.05 0.16 -0.04 2.09 2.02 1x9nA1 GLU 804 HB3 -0.46 0.05 -0.05 -0.04 1.99 1.50 1x9nA1 GLU 804 HG2 -0.14 0.04 0.06 -0.04 2.34 2.25 1x9nA1 GLU 804 HG3 -0.07 -0.02 0.07 -0.04 2.34 2.28 1x9nA1 LEU 805 H -0.12 0.64 -0.28 -0.55 8.37 8.07 1x9nA1 LEU 805 HA -0.21 -0.03 0.42 -0.75 4.35 3.77 1x9nA1 LEU 805 HB2 0.00 0.15 0.11 -0.04 1.64 1.86 1x9nA1 LEU 805 HB3 -0.02 0.08 0.06 -0.04 1.64 1.72 1x9nA1 LEU 805 HG 0.02 0.02 -0.03 -0.04 1.64 1.61 1x9nA1 LEU 805 HD13 -0.36 -0.04 -0.09 -0.04 0.93 0.40 1x9nA1 LEU 805 HD23 0.14 0.03 -0.05 -0.04 0.89 0.97 1x9nA1 GLU 806 H -0.05 0.61 0.03 -0.55 8.60 8.65 1x9nA1 GLU 806 HA 0.01 0.04 0.37 -0.75 4.29 3.96 1x9nA1 GLU 806 HB2 -0.02 0.04 0.09 -0.04 2.09 2.16 1x9nA1 GLU 806 HB3 -0.02 0.02 0.14 -0.04 1.99 2.09 1x9nA1 GLU 806 HG2 -0.00 -0.03 -0.03 -0.04 2.34 2.24 1x9nA1 GLU 806 HG3 0.01 -0.03 -0.18 -0.04 2.34 2.11 1x9nA1 GLU 807 H -0.06 0.63 -0.16 -0.55 8.60 8.46 1x9nA1 GLU 807 HA 0.01 0.03 0.55 -0.75 4.29 4.13 1x9nA1 HIS 808 H -0.04 0.49 -0.15 -0.55 8.41 8.16 1x9nA1 HIS 808 HA 0.07 -0.06 0.41 -0.75 4.63 4.30 1x9nA1 HIS 808 HB2 -0.06 0.21 0.26 -0.04 3.26 3.63 1x9nA1 HIS 808 HB3 0.14 -0.07 -0.05 -0.04 3.20 3.17 1x9nA1 HIS 808 HD2 0.04 -0.03 -0.04 -0.04 6.97 6.89 1x9nA1 HIS 808 HE1 -1.90 -0.06 -0.15 -0.04 7.75 5.59 1x9nA1 HIS 809 H 0.18 0.65 -0.11 -0.55 8.41 8.58 1x9nA1 HIS 809 HA -0.11 -0.04 0.26 -0.75 4.63 3.99 1x9nA1 HIS 809 HB2 -0.14 -0.06 0.11 -0.04 3.26 3.13 1x9nA1 HIS 809 HB3 -0.08 0.18 0.12 -0.04 3.20 3.37 1x9nA1 HIS 809 HD2 -0.10 0.01 -0.08 -0.04 6.97 6.75 1x9nA1 HIS 809 HE1 -0.39 0.01 -0.06 -0.04 7.75 7.26 1x9nA1 GLN 810 H 0.03 0.31 -0.52 -0.55 8.47 7.75 1x9nA1 GLN 810 HA -0.15 0.08 0.45 -0.75 4.36 3.98 1x9nA1 GLN 810 HB2 0.02 0.17 0.24 -0.04 2.15 2.53 1x9nA1 GLN 810 HB3 -0.00 -0.05 0.02 -0.04 2.02 1.95 1x9nA1 GLN 810 HG2 0.02 -0.00 0.05 -0.04 2.40 2.42 1x9nA1 GLN 810 HG3 0.00 -0.04 0.03 -0.04 2.39 2.33 1x9nA1 GLN 810 HE21 0.05 0.03 -0.03 -0.04 6.97 6.97 1x9nA1 GLN 810 HE22 -0.00 -0.04 0.00 -0.04 7.69 7.62 1x9nA1 SER 811 H 0.05 0.37 0.07 -0.55 8.46 8.41 1x9nA1 SER 811 HA 0.02 0.03 0.35 -0.75 4.49 4.14 1x9nA1 SER 811 HB2 0.06 -0.01 0.01 -0.04 3.95 3.97 1x9nA1 SER 811 HB3 0.06 -0.01 0.12 -0.04 3.93 4.06 1x9nA1 LEU 812 H 0.09 0.48 -0.05 -0.55 8.37 8.34 1x9nA1 LEU 812 HA 0.06 -0.02 0.28 -0.75 4.35 3.92 1x9nA1 LEU 812 HB2 0.33 0.11 -0.10 -0.04 1.64 1.94 1x9nA1 LEU 812 HB3 0.22 -0.08 -0.05 -0.04 1.64 1.69 1x9nA1 LEU 812 HG 0.14 0.23 0.15 -0.04 1.64 2.12 1x9nA1 LEU 812 HD13 0.16 -0.04 -0.11 -0.04 0.93 0.90 1x9nA1 LEU 812 HD23 -0.02 -0.03 -0.03 -0.04 0.89 0.76 1x9nA1 LYS 813 H -0.04 0.31 -0.71 -0.55 8.42 7.43 1x9nA1 LYS 813 HA 0.08 -0.04 0.37 -0.75 4.32 3.97 1x9nA1 LYS 813 HB2 -0.21 0.38 0.32 -0.04 1.87 2.32 1x9nA1 LYS 813 HB3 -0.08 -0.08 0.04 -0.04 1.79 1.63 1x9nA1 LYS 813 HG2 -0.11 -0.10 0.07 -0.04 1.46 1.28 1x9nA1 LYS 813 HG3 -0.79 0.12 0.10 -0.04 1.46 0.86 1x9nA1 LYS 813 HD2 -0.04 -0.03 -0.02 -0.04 1.69 1.56 1x9nA1 LYS 813 HD3 -0.01 -0.04 0.00 -0.04 1.68 1.59 1x9nA1 LYS 813 HE2 -0.17 0.02 0.00 -0.04 2.99 2.81 1x9nA1 LYS 813 HE3 -0.08 -0.00 0.03 -0.04 2.99 2.90 1x9nA1 ALA 814 H -0.00 0.41 -0.06 -0.55 8.40 8.20 1x9nA1 ALA 814 HA 0.00 -0.00 0.40 -0.75 4.34 3.99 1x9nA1 ALA 814 HB3 0.01 0.01 0.13 -0.04 1.41 1.51 1x9nA1 LEU 815 H 0.04 0.23 -0.42 -0.55 8.37 7.68 1x9nA1 LEU 815 HA 0.02 0.07 0.38 -0.75 4.35 4.07 1x9nA1 LEU 815 HB2 0.04 0.10 0.13 -0.04 1.64 1.86 1x9nA1 LEU 815 HB3 0.02 -0.25 0.27 -0.04 1.64 1.64 1x9nA1 LEU 815 HG 0.01 0.05 0.04 -0.04 1.64 1.70 1x9nA1 LEU 815 HD13 0.02 0.04 -0.11 -0.04 0.93 0.84 1x9nA1 LEU 815 HD23 -0.00 -0.03 -0.01 -0.04 0.89 0.81 1x9nA1 VAL 816 H 0.03 0.48 -0.41 -0.55 8.24 7.79 1x9nA1 VAL 816 HA 0.04 0.15 0.61 -0.75 4.13 4.18 1x9nA1 VAL 816 HB -0.14 -0.07 0.04 -0.04 2.12 1.91 1x9nA1 VAL 816 HG13 0.14 0.07 0.06 -0.04 0.97 1.20 1x9nA1 VAL 816 HG23 -0.09 0.01 0.03 -0.04 0.95 0.86 1x9nA1 LEU 817 H 0.07 0.74 0.40 -0.55 8.37 9.04 1x9nA1 LEU 817 HA 0.00 0.16 0.94 -0.75 4.35 4.70 1x9nA1 LEU 817 HB2 0.02 0.22 0.02 -0.04 1.64 1.85 1x9nA1 LEU 817 HB3 -0.01 -0.10 0.09 -0.04 1.64 1.58 1x9nA1 LEU 817 HG 0.03 0.20 -0.09 -0.04 1.64 1.74 1x9nA1 LEU 817 HD13 -0.02 -0.04 -0.17 -0.04 0.93 0.66 1x9nA1 LEU 817 HD23 -0.00 -0.02 -0.06 -0.04 0.89 0.77 1x9nA1 PRO 818 HA 0.05 0.09 0.47 -0.51 4.44 4.55 1x9nA1 PRO 818 HB2 0.00 -0.00 -0.01 -0.04 2.28 2.23 1x9nA1 PRO 818 HB3 0.01 0.00 0.11 -0.04 2.02 2.10 1x9nA1 PRO 818 HG2 -0.01 -0.00 0.08 -0.04 2.03 2.06 1x9nA1 PRO 818 HG3 -0.01 0.06 0.07 -0.04 2.03 2.11 1x9nA1 PRO 818 HD2 -0.01 0.06 0.19 -0.04 3.68 3.88 1x9nA1 PRO 818 HD3 -0.01 0.22 0.29 -0.04 3.65 4.11 1x9nA1 SER 819 H -0.03 0.13 -0.18 -0.55 8.46 7.83 1x9nA1 SER 819 HA -0.09 0.16 0.71 -0.75 4.49 4.51 1x9nA1 SER 819 HB2 -0.18 0.03 0.15 -0.04 3.95 3.91 1x9nA1 SER 819 HB3 -0.08 -0.07 -0.07 -0.04 3.93 3.68 1x9nA1 PRO 820 HA -0.84 0.13 0.76 -0.51 4.44 3.98 1x9nA1 PRO 820 HB2 -0.67 0.14 -0.02 -0.04 2.28 1.69 1x9nA1 PRO 820 HB3 -1.48 -0.01 0.15 -0.04 2.02 0.63 1x9nA1 PRO 820 HG2 -0.64 0.03 0.06 -0.04 2.03 1.44 1x9nA1 PRO 820 HG3 -2.24 0.05 0.03 -0.04 2.03 -0.18 1x9nA1 PRO 820 HD2 -0.39 0.08 0.18 -0.04 3.68 3.51 1x9nA1 PRO 820 HD3 -0.43 0.15 0.16 -0.04 3.65 3.48 1x9nA1 ARG 821 H -0.50 0.11 0.19 -0.55 8.46 7.71 1x9nA1 ARG 821 HA -0.30 0.20 0.79 -0.75 4.34 4.27 1x9nA1 ARG 821 HB2 -1.08 -0.07 0.18 -0.04 1.90 0.90 1x9nA1 ARG 821 HB3 -1.20 -0.06 0.17 -0.04 1.80 0.67 1x9nA1 ARG 821 HG2 -0.26 0.06 0.06 -0.04 1.67 1.49 1x9nA1 ARG 821 HG3 -0.26 0.02 0.12 -0.04 1.67 1.50 1x9nA1 ARG 821 HD2 0.15 -0.03 0.07 -0.04 3.22 3.38 1x9nA1 ARG 821 HD3 -0.10 0.03 0.11 -0.04 3.22 3.23 1x9nA1 PRO 822 HA -0.15 0.14 0.48 -0.51 4.44 4.40 1x9nA1 PRO 822 HB2 0.02 0.05 -0.01 -0.04 2.28 2.29 1x9nA1 PRO 822 HB3 -0.05 0.03 0.12 -0.04 2.02 2.09 1x9nA1 PRO 822 HG2 0.17 0.01 0.11 -0.04 2.03 2.28 1x9nA1 PRO 822 HG3 0.02 0.05 0.10 -0.04 2.03 2.16 1x9nA1 PRO 822 HD2 -0.13 0.07 0.29 -0.04 3.68 3.87 1x9nA1 PRO 822 HD3 -0.11 0.21 0.19 -0.04 3.65 3.89 1x9nA1 TYR 823 H -0.45 0.02 -0.25 -0.55 8.29 7.06 1x9nA1 TYR 823 HA -0.06 0.23 0.60 -0.75 4.56 4.58 1x9nA1 TYR 823 HB2 -0.04 -0.16 0.27 -0.04 3.06 3.08 1x9nA1 TYR 823 HB3 -0.04 0.13 0.14 -0.04 2.98 3.17 1x9nA1 TYR 823 HD2 -0.02 -0.08 -0.00 -0.04 7.15 7.00 1x9nA1 TYR 823 HE2 -0.02 0.02 0.04 -0.04 6.85 6.86 1x9nA1 VAL 824 H -0.43 0.27 -0.32 -0.55 8.24 7.22 1x9nA1 VAL 824 HA -0.06 0.15 0.79 -0.75 4.13 4.26 1x9nA1 VAL 824 HB -0.38 0.08 0.14 -0.04 2.12 1.91 1x9nA1 VAL 824 HG13 0.04 0.00 -0.03 -0.04 0.97 0.94 1x9nA1 VAL 824 HG23 -0.36 -0.02 0.11 -0.04 0.95 0.64 1x9nA1 ARG 825 H 0.02 0.40 0.19 -0.55 8.46 8.51 1x9nA1 ARG 825 HA -0.01 0.23 0.84 -0.75 4.34 4.65 1x9nA1 ARG 825 HB2 -0.00 0.06 -0.17 -0.04 1.90 1.75 1x9nA1 ARG 825 HB3 0.02 -0.16 0.12 -0.04 1.80 1.75 1x9nA1 ARG 825 HG2 0.00 0.06 -0.04 -0.04 1.67 1.66 1x9nA1 ARG 825 HG3 -0.01 0.09 -0.12 -0.04 1.67 1.59 1x9nA1 ARG 825 HD2 -0.01 0.02 -0.07 -0.04 3.22 3.12 1x9nA1 ARG 825 HD3 -0.00 -0.10 -0.09 -0.04 3.22 2.99 1x9nA1 ILE 826 H 0.10 0.29 0.11 -0.55 8.25 8.20 1x9nA1 ILE 826 HA 0.16 0.06 0.79 -0.75 4.18 4.43 1x9nA1 ILE 826 HB 0.32 0.04 0.09 -0.04 1.89 2.31 1x9nA1 ILE 826 HG12 0.27 0.10 -0.09 -0.04 1.49 1.73 1x9nA1 ILE 826 HG13 0.22 -0.05 0.03 -0.04 1.21 1.37 1x9nA1 ILE 826 HG23 0.14 -0.03 -0.25 -0.04 0.93 0.75 1x9nA1 ILE 826 HD13 0.37 -0.02 -0.23 -0.04 0.88 0.97 1x9nA1 ASP 827 H 0.07 0.24 0.11 -0.55 8.40 8.27 1x9nA1 ASP 827 HA 0.04 0.07 0.12 -0.75 4.63 4.10 1x9nA1 ASP 827 HB2 0.00 0.01 -0.05 -0.04 2.71 2.63 1x9nA1 ASP 827 HB3 0.02 0.13 0.25 -0.04 2.70 3.06 1x9nA1 GLY 828 H -0.00 0.19 0.03 -0.55 8.43 8.10 1x9nA1 GLY 828 HA2 -0.05 -0.00 0.38 -0.51 4.01 3.83 1x9nA1 GLY 828 HA3 -0.09 0.22 0.87 -0.51 4.01 4.50 1x9nA1 ALA 829 H -0.04 -0.08 -0.47 -0.55 8.40 7.27 1x9nA1 ALA 829 HA -0.12 0.04 0.45 -0.75 4.34 3.95 1x9nA1 ALA 829 HB3 0.12 0.01 -0.02 -0.04 1.41 1.47 1x9nA1 VAL 830 H 0.01 0.08 0.07 -0.55 8.24 7.85 1x9nA1 VAL 830 HA 0.00 0.03 0.41 -0.75 4.13 3.82 1x9nA1 VAL 830 HB 0.04 -0.06 0.03 -0.04 2.12 2.08 1x9nA1 VAL 830 HG13 0.04 0.04 -0.28 -0.04 0.97 0.73 1x9nA1 VAL 830 HG23 -0.07 -0.00 0.03 -0.04 0.95 0.87 1x9nA1 ILE 831 H 0.00 0.08 0.11 -0.55 8.25 7.89 1x9nA1 ILE 831 HA -0.19 0.03 0.32 -0.75 4.18 3.58 1x9nA1 ILE 831 HB -0.03 -0.10 0.11 -0.04 1.89 1.83 1x9nA1 ILE 831 HG12 0.14 0.00 0.01 -0.04 1.49 1.61 1x9nA1 ILE 831 HG13 0.16 0.01 0.02 -0.04 1.21 1.36 1x9nA1 ILE 831 HG23 -0.20 0.07 -0.15 -0.04 0.93 0.61 1x9nA1 ILE 831 HD13 0.06 -0.01 0.04 -0.04 0.88 0.93 1x9nA1 PRO 832 HA -1.07 -0.05 0.35 -0.51 4.44 3.15 1x9nA1 PRO 832 HB2 -0.94 0.22 -0.34 -0.04 2.28 1.17 1x9nA1 PRO 832 HB3 -0.84 -0.13 0.05 -0.04 2.02 1.06 1x9nA1 PRO 832 HG2 -3.47 0.01 -0.04 -0.04 2.03 -1.51 1x9nA1 PRO 832 HG3 -1.20 -0.01 0.00 -0.04 2.03 0.78 1x9nA1 PRO 832 HD2 -0.88 -0.01 0.14 -0.04 3.68 2.89 1x9nA1 PRO 832 HD3 -0.45 0.11 0.08 -0.04 3.65 3.35 1x9nA1 ASP 833 H -0.55 0.14 0.32 -0.55 8.40 7.76 1x9nA1 ASP 833 HA -0.17 0.07 0.60 -0.75 4.63 4.37 1x9nA1 ASP 833 HB2 -0.39 -0.01 0.20 -0.04 2.71 2.47 1x9nA1 ASP 833 HB3 -0.42 0.03 -0.07 -0.04 2.70 2.19 1x9nA1 HIS 834 H -0.43 0.32 0.05 -0.55 8.41 7.80 1x9nA1 HIS 834 HA -0.16 0.24 0.74 -0.75 4.63 4.70 1x9nA1 HIS 834 HB2 -0.30 -0.19 -0.02 -0.04 3.26 2.72 1x9nA1 HIS 834 HB3 -0.08 0.12 -0.08 -0.04 3.20 3.12 1x9nA1 HIS 834 HD2 -0.08 0.40 -0.22 -0.04 6.97 7.02 1x9nA1 HIS 834 HE1 0.13 0.01 -0.08 -0.04 7.75 7.76 1x9nA1 TRP 835 H 0.13 0.33 0.08 -0.55 7.97 7.97 1x9nA1 TRP 835 HA -0.09 0.10 0.93 -0.75 4.62 4.80 1x9nA1 TRP 835 HB2 -0.06 0.27 0.07 -0.04 3.23 3.47 1x9nA1 TRP 835 HB3 -0.07 0.04 -0.01 -0.04 3.23 3.15 1x9nA1 TRP 835 HD1 -0.04 0.09 -0.26 -0.04 7.22 6.97 1x9nA1 TRP 835 HE1 -0.03 -0.02 -0.08 -0.04 10.20 10.02 1x9nA1 TRP 835 HE3 -0.08 0.29 0.20 -0.04 7.59 7.95 1x9nA1 TRP 835 HZ2 -0.03 -0.02 -0.02 -0.04 7.44 7.33 1x9nA1 TRP 835 HZ3 -0.05 -0.09 -0.03 -0.04 7.13 6.92 1x9nA1 TRP 835 HH2 -0.02 -0.09 -0.03 -0.04 7.19 7.01 1x9nA1 LEU 836 H 0.15 0.41 -0.00 -0.55 8.37 8.38 1x9nA1 LEU 836 HA 0.07 0.24 0.71 -0.75 4.35 4.62 1x9nA1 LEU 836 HB2 0.01 -0.15 -0.53 -0.04 1.64 0.94 1x9nA1 LEU 836 HB3 0.00 0.08 -0.22 -0.04 1.64 1.46 1x9nA1 LEU 836 HG -0.02 -0.22 -0.24 -0.04 1.64 1.12 1x9nA1 LEU 836 HD13 0.04 -0.04 -0.22 -0.04 0.93 0.67 1x9nA1 LEU 836 HD23 0.10 0.03 -0.22 -0.04 0.89 0.75 1x9nA1 ASP 837 H 0.04 0.82 0.28 -0.55 8.40 8.99 1x9nA1 ASP 837 HA 0.01 0.07 0.74 -0.75 4.63 4.70 1x9nA1 ASP 837 HB2 0.02 0.21 0.17 -0.04 2.71 3.07 1x9nA1 ASP 837 HB3 0.02 -0.13 0.19 -0.04 2.70 2.74 1x9nA1 PRO 838 HA -0.01 0.13 0.16 -0.51 4.44 4.21 1x9nA1 PRO 838 HB2 0.16 -0.04 0.08 -0.04 2.28 2.43 1x9nA1 PRO 838 HB3 0.08 0.00 0.02 -0.04 2.02 2.07 1x9nA1 PRO 838 HG2 0.17 -0.07 0.13 -0.04 2.03 2.22 1x9nA1 PRO 838 HG3 -0.00 0.10 0.18 -0.04 2.03 2.27 1x9nA1 PRO 838 HD2 0.09 0.04 0.17 -0.04 3.68 3.94 1x9nA1 PRO 838 HD3 -0.01 0.23 0.41 -0.04 3.65 4.24 1x9nA1 SER 839 H -0.06 0.01 0.24 -0.55 8.46 8.10 1x9nA1 SER 839 HA -0.00 0.06 0.72 -0.75 4.49 4.51 1x9nA1 SER 839 HB2 0.00 -0.01 0.04 -0.04 3.95 3.94 1x9nA1 SER 839 HB3 0.00 0.19 -0.30 -0.04 3.93 3.78 1x9nA1 ALA 840 H -0.12 0.12 0.20 -0.55 8.40 8.05 1x9nA1 ALA 840 HA -0.04 0.12 0.61 -0.75 4.34 4.27 1x9nA1 ALA 840 HB3 -0.40 -0.00 0.08 -0.04 1.41 1.05 1x9nA1 VAL 841 H 0.03 0.29 0.22 -0.55 8.24 8.23 1x9nA1 VAL 841 HA -0.07 0.44 1.05 -0.75 4.13 4.80 1x9nA1 VAL 841 HB 0.07 -0.02 0.10 -0.04 2.12 2.23 1x9nA1 VAL 841 HG13 0.04 0.00 -0.22 -0.04 0.97 0.75 1x9nA1 VAL 841 HG23 0.00 0.02 -0.42 -0.04 0.95 0.51 1x9nA1 TRP 842 H 0.12 0.57 0.24 -0.55 7.97 8.34 1x9nA1 TRP 842 HA 0.03 0.14 1.02 -0.75 4.62 5.06 1x9nA1 TRP 842 HB2 0.07 -0.02 -0.06 -0.04 3.23 3.19 1x9nA1 TRP 842 HB3 0.13 -0.00 -0.03 -0.04 3.23 3.29 1x9nA1 TRP 842 HD1 0.05 0.24 -0.38 -0.04 7.22 7.09 1x9nA1 TRP 842 HE1 -0.21 0.02 -0.11 -0.04 10.20 9.86 1x9nA1 TRP 842 HE3 0.14 -0.02 -0.17 -0.04 7.59 7.50 1x9nA1 TRP 842 HZ2 -1.34 0.02 -0.08 -0.04 7.44 6.01 1x9nA1 TRP 842 HZ3 -0.59 0.02 -0.14 -0.04 7.13 6.38 1x9nA1 TRP 842 HH2 -2.29 0.05 -0.13 -0.04 7.19 4.77 1x9nA1 GLU 843 H 0.01 0.58 0.33 -0.55 8.60 8.97 1x9nA1 GLU 843 HA 0.06 0.34 1.19 -0.75 4.29 5.12 1x9nA1 GLU 843 HB2 0.01 -0.03 -0.04 -0.04 2.09 1.98 1x9nA1 GLU 843 HB3 -0.10 -0.08 0.19 -0.04 1.99 1.97 1x9nA1 GLU 843 HG2 -0.00 0.15 -0.14 -0.04 2.34 2.31 1x9nA1 GLU 843 HG3 -0.00 -0.02 -0.13 -0.04 2.34 2.15 1x9nA1 VAL 844 H 0.05 0.86 0.35 -0.55 8.24 8.95 1x9nA1 VAL 844 HA 0.02 0.24 0.87 -0.75 4.13 4.51 1x9nA1 VAL 844 HB 0.09 -0.05 -0.02 -0.04 2.12 2.10 1x9nA1 VAL 844 HG13 0.09 -0.03 -0.29 -0.04 0.97 0.70 1x9nA1 VAL 844 HG23 0.21 -0.03 -0.34 -0.04 0.95 0.75 1x9nA1 LYS 845 H 0.02 0.52 0.33 -0.55 8.42 8.73 1x9nA1 LYS 845 HA 0.03 0.34 1.12 -0.75 4.32 5.06 1x9nA1 LYS 845 HB2 0.03 -0.02 0.02 -0.04 1.87 1.86 1x9nA1 LYS 845 HB3 0.03 0.01 0.09 -0.04 1.79 1.87 1x9nA1 LYS 845 HG2 0.05 -0.05 -0.05 -0.04 1.46 1.37 1x9nA1 LYS 845 HG3 0.05 0.01 0.08 -0.04 1.46 1.56 1x9nA1 LYS 845 HD2 0.04 -0.00 -0.10 -0.04 1.69 1.59 1x9nA1 LYS 845 HD3 0.04 0.09 -0.19 -0.04 1.68 1.58 1x9nA1 LYS 845 HE2 0.12 0.04 -0.04 -0.04 2.99 3.07 1x9nA1 LYS 845 HE3 0.10 -0.17 0.00 -0.04 2.99 2.88 1x9nA1 CYS 846 H 0.05 0.51 0.28 -0.55 8.50 8.80 1x9nA1 CYS 846 HA 0.10 0.31 0.40 -0.75 4.58 4.64 1x9nA1 CYS 846 HB2 0.05 0.01 -0.16 -0.04 2.97 2.84 1x9nA1 CYS 846 HB3 0.05 -0.04 -0.57 -0.04 2.97 2.37 1x9nA1 ALA 847 H 0.08 0.70 0.31 -0.55 8.40 8.95 1x9nA1 ALA 847 HA 0.07 0.06 0.57 -0.75 4.34 4.28 1x9nA1 ALA 847 HB3 0.17 -0.00 0.07 -0.04 1.41 1.60 1x9nA1 ASP 848 H -0.01 0.18 0.15 -0.55 8.40 8.17 1x9nA1 ASP 848 HA 0.02 0.18 0.64 -0.75 4.63 4.71 1x9nA1 ASP 848 HB2 -0.06 -0.09 -0.12 -0.04 2.71 2.41 1x9nA1 ASP 848 HB3 0.02 -0.06 0.17 -0.04 2.70 2.79 1x9nA1 LEU 849 H 0.07 0.32 0.21 -0.55 8.37 8.43 1x9nA1 LEU 849 HA 0.04 0.27 0.93 -0.75 4.35 4.84 1x9nA1 LEU 849 HB2 0.29 0.02 0.00 -0.04 1.64 1.91 1x9nA1 LEU 849 HB3 0.23 0.02 -0.02 -0.04 1.64 1.82 1x9nA1 LEU 849 HG 0.08 -0.04 -0.42 -0.04 1.64 1.22 1x9nA1 LEU 849 HD13 0.12 -0.00 -0.18 -0.04 0.93 0.83 1x9nA1 LEU 849 HD23 0.03 0.09 0.01 -0.04 0.89 0.98 1x9nA1 SER 850 H -0.02 0.52 0.28 -0.55 8.46 8.69 1x9nA1 SER 850 HA 0.10 0.16 0.75 -0.75 4.49 4.75 1x9nA1 SER 850 HB2 0.00 0.07 -0.08 -0.04 3.95 3.90 1x9nA1 SER 850 HB3 0.03 0.05 -0.19 -0.04 3.93 3.78 1x9nA1 LEU 851 H -0.06 0.15 0.10 -0.55 8.37 8.01 1x9nA1 LEU 851 HA -0.20 0.36 0.84 -0.75 4.35 4.60 1x9nA1 LEU 851 HB2 -0.04 -0.06 0.17 -0.04 1.64 1.67 1x9nA1 LEU 851 HB3 -0.06 -0.01 0.05 -0.04 1.64 1.59 1x9nA1 LEU 851 HG -0.05 -0.02 -0.04 -0.04 1.64 1.49 1x9nA1 LEU 851 HD13 -0.08 0.07 -0.10 -0.04 0.93 0.78 1x9nA1 LEU 851 HD23 -0.76 0.01 -0.16 -0.04 0.89 -0.06 1x9nA1 SER 852 H -0.03 0.19 0.07 -0.55 8.46 8.15 1x9nA1 SER 852 HA 0.02 0.16 0.56 -0.75 4.49 4.47 1x9nA1 SER 852 HB2 0.22 0.05 -0.02 -0.04 3.95 4.15 1x9nA1 SER 852 HB3 0.17 0.07 -0.12 -0.04 3.93 4.01 1x9nA1 PRO 853 HA -0.03 0.15 0.63 -0.51 4.44 4.68 1x9nA1 PRO 853 HB2 -0.04 0.03 0.13 -0.04 2.28 2.36 1x9nA1 PRO 853 HB3 -0.03 0.05 0.04 -0.04 2.02 2.04 1x9nA1 PRO 853 HG2 -0.05 0.04 -0.09 -0.04 2.03 1.89 1x9nA1 PRO 853 HG3 -0.03 0.07 0.03 -0.04 2.03 2.06 1x9nA1 PRO 853 HD2 -0.05 0.05 0.10 -0.04 3.68 3.74 1x9nA1 PRO 853 HD3 -0.01 0.18 0.21 -0.04 3.65 4.00 1x9nA1 ILE 854 H -0.08 -0.19 -0.34 -0.55 8.25 7.10 1x9nA1 ILE 854 HA -0.15 0.24 0.81 -0.75 4.18 4.33 1x9nA1 ILE 854 HB -0.30 -0.07 -0.09 -0.04 1.89 1.40 1x9nA1 ILE 854 HG12 -0.11 -0.02 -0.34 -0.04 1.49 0.98 1x9nA1 ILE 854 HG13 -0.16 0.00 -0.10 -0.04 1.21 0.91 1x9nA1 ILE 854 HG23 -0.78 -0.03 -0.42 -0.04 0.93 -0.34 1x9nA1 ILE 854 HD13 -0.11 0.03 0.12 -0.04 0.88 0.88 1x9nA1 TYR 855 H 0.01 -0.08 -0.13 -0.55 8.29 7.53 1x9nA1 TYR 855 HA 0.01 0.24 1.04 -0.75 4.56 5.10 1x9nA1 TYR 855 HB2 -0.01 -0.15 -0.06 -0.04 3.06 2.80 1x9nA1 TYR 855 HB3 0.00 0.15 0.03 -0.04 2.98 3.12 1x9nA1 TYR 855 HD2 0.02 0.00 -0.10 -0.04 7.15 7.02 1x9nA1 TYR 855 HE2 0.04 -0.04 -0.11 -0.04 6.85 6.70 1x9nA1 PRO 856 HA 0.04 0.12 0.39 -0.51 4.44 4.47 1x9nA1 PRO 856 HB2 0.04 -0.04 -0.03 -0.04 2.28 2.20 1x9nA1 PRO 856 HB3 0.04 0.05 -0.02 -0.04 2.02 2.06 1x9nA1 PRO 856 HG2 0.10 -0.09 0.18 -0.04 2.03 2.18 1x9nA1 PRO 856 HG3 0.10 0.18 0.03 -0.04 2.03 2.30 1x9nA1 PRO 856 HD2 0.34 0.33 0.34 -0.04 3.68 4.65 1x9nA1 PRO 856 HD3 0.12 0.08 0.26 -0.04 3.65 4.08 1x9nA1 ALA 857 H 0.08 0.40 -0.07 -0.55 8.40 8.26 1x9nA1 ALA 857 HA 0.01 -0.14 0.35 -0.75 4.34 3.82 1x9nA1 ALA 857 HB3 0.00 0.08 0.02 -0.04 1.41 1.47 1x9nA1 ALA 858 H -0.00 -0.01 0.22 -0.55 8.40 8.06 1x9nA1 ALA 858 HA -0.00 -0.04 0.34 -0.75 4.34 3.89 1x9nA1 ALA 858 HB3 -0.00 0.04 0.09 -0.04 1.41 1.49 1x9nA1 ARG 859 H 0.00 0.41 -0.06 -0.55 8.46 8.26 1x9nA1 ARG 859 HA -0.01 0.30 0.68 -0.75 4.34 4.56 1x9nA1 GLY 860 H -0.00 0.48 0.08 -0.55 8.43 8.44 1x9nA1 GLY 860 HA2 0.00 0.05 0.38 -0.51 4.01 3.94 1x9nA1 GLY 860 HA3 0.00 0.05 0.62 -0.51 4.01 4.17 1x9nA1 LEU 861 H 0.00 0.25 -0.68 -0.55 8.37 7.40 1x9nA1 LEU 861 HA 0.02 0.08 0.34 -0.75 4.35 4.03 1x9nA1 LEU 861 HB2 0.01 0.21 0.09 -0.04 1.64 1.91 1x9nA1 LEU 861 HB3 0.03 -0.03 -0.03 -0.04 1.64 1.57 1x9nA1 LEU 861 HG 0.01 0.09 -0.19 -0.04 1.64 1.51 1x9nA1 LEU 861 HD13 0.01 -0.07 -0.11 -0.04 0.93 0.72 1x9nA1 LEU 861 HD23 0.01 0.01 -0.06 -0.04 0.89 0.81 1x9nA1 VAL 862 H 0.02 0.15 0.11 -0.55 8.24 7.97 1x9nA1 VAL 862 HA 0.07 0.27 1.00 -0.75 4.13 4.72 1x9nA1 VAL 862 HB 0.18 -0.03 0.01 -0.04 2.12 2.23 1x9nA1 VAL 862 HG13 -0.06 -0.01 -0.25 -0.04 0.97 0.60 1x9nA1 VAL 862 HG23 0.30 0.00 0.02 -0.04 0.95 1.24 1x9nA1 ASP 863 H 0.00 0.13 0.08 -0.55 8.40 8.07 1x9nA1 ASP 863 HA 0.02 0.23 0.87 -0.75 4.63 5.00 1x9nA1 ASP 863 HB2 -0.02 0.07 0.00 -0.04 2.71 2.73 1x9nA1 ASP 863 HB3 -0.01 0.10 0.09 -0.04 2.70 2.84 1x9nA1 SER 864 H 0.01 0.17 0.10 -0.55 8.46 8.19 1x9nA1 SER 864 HA 0.00 0.16 0.53 -0.75 4.49 4.43 1x9nA1 SER 864 HB2 0.00 -0.00 -0.01 -0.04 3.95 3.90 1x9nA1 SER 864 HB3 0.00 0.03 0.10 -0.04 3.93 4.02 1x9nA1 ASP 865 H -0.00 -0.11 -0.17 -0.55 8.40 7.57 1x9nA1 ASP 865 HA -0.01 0.23 0.82 -0.75 4.63 4.92 1x9nA1 ASP 865 HB2 -0.01 -0.09 0.10 -0.04 2.71 2.68 1x9nA1 ASP 865 HB3 -0.01 0.06 -0.05 -0.04 2.70 2.66 1x9nA1 LYS 866 H -0.01 -0.10 0.07 -0.55 8.42 7.82 1x9nA1 LYS 866 HA -0.02 0.10 0.37 -0.75 4.32 4.03 1x9nA1 LYS 866 HB2 -0.03 -0.17 0.10 -0.04 1.87 1.73 1x9nA1 LYS 866 HB3 -0.04 0.22 -0.03 -0.04 1.79 1.89 1x9nA1 LYS 866 HG2 -0.02 0.09 -0.34 -0.04 1.46 1.15 1x9nA1 LYS 866 HG3 -0.02 -0.10 -0.04 -0.04 1.46 1.26 1x9nA1 LYS 866 HD2 -0.01 -0.10 0.04 -0.04 1.69 1.58 1x9nA1 LYS 866 HD3 -0.02 0.06 -0.03 -0.04 1.68 1.66 1x9nA1 LYS 866 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1x9nA1 LYS 866 HE3 -0.00 -0.05 0.02 -0.04 2.99 2.91 1x9nA1 GLY 867 H 0.00 0.18 0.19 -0.55 8.43 8.25 1x9nA1 GLY 867 HA2 -0.02 0.03 0.53 -0.51 4.01 4.04 1x9nA1 GLY 867 HA3 0.03 0.49 0.38 -0.51 4.01 4.39 1x9nA1 ILE 868 H -0.02 0.63 0.16 -0.55 8.25 8.47 1x9nA1 ILE 868 HA -0.12 0.11 1.00 -0.75 4.18 4.41 1x9nA1 ILE 868 HB -0.11 -0.07 -0.09 -0.04 1.89 1.58 1x9nA1 ILE 868 HG12 -0.13 -0.09 -0.73 -0.04 1.49 0.50 1x9nA1 ILE 868 HG13 -0.08 -0.08 -0.14 -0.04 1.21 0.87 1x9nA1 ILE 868 HG23 -0.54 -0.00 -0.14 -0.04 0.93 0.20 1x9nA1 ILE 868 HD13 -0.37 -0.02 -0.15 -0.04 0.88 0.30 1x9nA1 SER 869 H -0.04 0.53 0.34 -0.55 8.46 8.75 1x9nA1 SER 869 HA -0.11 0.26 0.75 -0.75 4.49 4.64 1x9nA1 SER 869 HB2 0.18 -0.06 0.05 -0.04 3.95 4.08 1x9nA1 SER 869 HB3 0.06 -0.03 0.04 -0.04 3.93 3.96 1x9nA1 LEU 870 H -0.07 0.15 0.09 -0.55 8.37 8.00 1x9nA1 LEU 870 HA -0.00 0.23 0.77 -0.75 4.35 4.59 1x9nA1 LEU 870 HB2 0.02 -0.01 -0.07 -0.04 1.64 1.54 1x9nA1 LEU 870 HB3 0.02 0.06 -0.07 -0.04 1.64 1.61 1x9nA1 LEU 870 HG -0.04 -0.03 -0.11 -0.04 1.64 1.41 1x9nA1 LEU 870 HD13 0.04 0.00 -0.20 -0.04 0.93 0.73 1x9nA1 LEU 870 HD23 -0.01 -0.02 -0.30 -0.04 0.89 0.52 1x9nA1 ARG 871 H -0.03 0.41 0.15 -0.55 8.46 8.43 1x9nA1 ARG 871 HA -0.12 0.16 0.78 -0.75 4.34 4.40 1x9nA1 ARG 871 HB2 -0.17 0.05 -0.17 -0.04 1.90 1.58 1x9nA1 ARG 871 HB3 -0.14 -0.06 -0.12 -0.04 1.80 1.44 1x9nA1 ARG 871 HG2 -0.78 -0.07 -0.31 -0.04 1.67 0.47 1x9nA1 ARG 871 HG3 -1.17 0.03 -0.11 -0.04 1.67 0.38 1x9nA1 ARG 871 HD2 -0.15 -0.00 -0.13 -0.04 3.22 2.90 1x9nA1 ARG 871 HD3 -0.24 0.01 -0.13 -0.04 3.22 2.82 1x9nA1 PHE 872 H -0.01 0.16 0.14 -0.55 8.34 8.08 1x9nA1 PHE 872 HA 0.04 0.07 0.34 -0.75 4.62 4.32 1x9nA1 PHE 872 HB2 0.02 -0.02 0.26 -0.04 3.15 3.37 1x9nA1 PHE 872 HB3 0.01 0.04 0.17 -0.04 3.06 3.24 1x9nA1 PHE 872 HD2 0.02 0.01 0.03 -0.04 7.28 7.30 1x9nA1 PHE 872 HE2 0.01 0.03 -0.02 -0.04 7.38 7.36 1x9nA1 PHE 872 HZ -0.02 0.04 -0.03 -0.04 7.32 7.27 1x9nA1 PRO 873 HA 0.09 0.32 0.52 -0.51 4.44 4.87 1x9nA1 PRO 873 HB2 0.13 -0.02 -0.10 -0.04 2.28 2.25 1x9nA1 PRO 873 HB3 0.08 -0.04 -0.06 -0.04 2.02 1.95 1x9nA1 PRO 873 HG2 0.12 -0.01 0.10 -0.04 2.03 2.20 1x9nA1 PRO 873 HG3 0.08 0.08 0.05 -0.04 2.03 2.20 1x9nA1 PRO 873 HD2 0.15 -0.01 0.16 -0.04 3.68 3.94 1x9nA1 PRO 873 HD3 0.07 0.13 -0.43 -0.04 3.65 3.38 1x9nA1 ARG 874 H 0.08 0.51 0.28 -0.55 8.46 8.78 1x9nA1 ARG 874 HA 0.05 0.07 0.76 -0.75 4.34 4.46 1x9nA1 ARG 874 HB2 0.01 -0.02 -0.03 -0.04 1.90 1.82 1x9nA1 ARG 874 HB3 -0.01 -0.03 -0.03 -0.04 1.80 1.69 1x9nA1 ARG 874 HG2 0.02 -0.03 -0.21 -0.04 1.67 1.42 1x9nA1 ARG 874 HG3 0.07 0.07 -0.54 -0.04 1.67 1.23 1x9nA1 ARG 874 HD2 0.03 -0.11 -0.09 -0.04 3.22 3.02 1x9nA1 ARG 874 HD3 0.01 -0.03 -0.07 -0.04 3.22 3.08 1x9nA1 PHE 875 H 0.14 0.58 0.32 -0.55 8.34 8.83 1x9nA1 PHE 875 HA 0.10 -0.00 0.56 -0.75 4.62 4.52 1x9nA1 PHE 875 HB2 0.35 -0.04 0.00 -0.04 3.15 3.42 1x9nA1 PHE 875 HB3 -0.16 -0.01 -0.00 -0.04 3.06 2.85 1x9nA1 PHE 875 HD2 -0.24 0.04 -0.53 -0.04 7.28 6.51 1x9nA1 PHE 875 HE2 -0.59 0.04 -0.26 -0.04 7.38 6.53 1x9nA1 PHE 875 HZ -0.21 -0.07 -0.13 -0.04 7.32 6.87 1x9nA1 ILE 876 H -0.88 0.19 0.30 -0.55 8.25 7.31 1x9nA1 ILE 876 HA -0.24 0.19 0.92 -0.75 4.18 4.29 1x9nA1 ILE 876 HB -0.23 0.22 0.18 -0.04 1.89 2.02 1x9nA1 ILE 876 HG12 -0.06 -0.02 -0.03 -0.04 1.49 1.34 1x9nA1 ILE 876 HG13 -0.09 0.09 -0.52 -0.04 1.21 0.65 1x9nA1 ILE 876 HG23 -0.12 -0.02 -0.10 -0.04 0.93 0.65 1x9nA1 ILE 876 HD13 -0.03 -0.04 -0.09 -0.04 0.88 0.68 1x9nA1 ARG 877 H -0.67 0.34 0.36 -0.55 8.46 7.93 1x9nA1 ARG 877 HA -0.40 0.05 0.38 -0.75 4.34 3.61 1x9nA1 ARG 877 HB2 -0.06 0.02 0.16 -0.04 1.90 1.98 1x9nA1 ARG 877 HB3 -0.13 0.19 0.06 -0.04 1.80 1.89 1x9nA1 ARG 877 HG2 -0.11 0.02 -0.19 -0.04 1.67 1.35 1x9nA1 ARG 877 HG3 -0.15 -0.11 -0.06 -0.04 1.67 1.31 1x9nA1 ARG 877 HD2 -0.02 0.12 -0.19 -0.04 3.22 3.10 1x9nA1 ARG 877 HD3 -0.02 -0.01 -0.02 -0.04 3.22 3.13 1x9nA1 VAL 878 H 0.08 0.13 0.17 -0.55 8.24 8.06 1x9nA1 VAL 878 HA 0.25 0.12 0.78 -0.75 4.13 4.52 1x9nA1 VAL 878 HB 0.15 -0.03 0.13 -0.04 2.12 2.34 1x9nA1 VAL 878 HG13 0.24 0.01 -0.16 -0.04 0.97 1.02 1x9nA1 VAL 878 HG23 0.29 0.00 -0.00 -0.04 0.95 1.19 1x9nA1 ARG 879 H 0.19 0.61 0.20 -0.55 8.46 8.91 1x9nA1 ARG 879 HA 0.06 0.16 0.80 -0.75 4.34 4.60 1x9nA1 ARG 879 HB2 0.07 0.05 0.20 -0.04 1.90 2.17 1x9nA1 ARG 879 HB3 0.04 -0.06 0.11 -0.04 1.80 1.85 1x9nA1 ARG 879 HG2 0.06 -0.01 -0.27 -0.04 1.67 1.40 1x9nA1 ARG 879 HG3 0.05 0.02 -0.10 -0.04 1.67 1.59 1x9nA1 ARG 879 HD2 0.02 -0.01 0.03 -0.04 3.22 3.22 1x9nA1 ARG 879 HD3 0.01 0.03 -0.11 -0.04 3.22 3.10 1x9nA1 GLU 880 H 0.07 0.23 -0.10 -0.55 8.60 8.25 1x9nA1 GLU 880 HA 0.08 0.19 0.42 -0.75 4.29 4.23 1x9nA1 GLU 880 HB2 0.06 0.05 0.17 -0.04 2.09 2.32 1x9nA1 GLU 880 HB3 0.09 -0.02 0.04 -0.04 1.99 2.06 1x9nA1 GLU 880 HG2 0.06 -0.02 0.01 -0.04 2.34 2.35 1x9nA1 GLU 880 HG3 0.04 0.03 -0.06 -0.04 2.34 2.31 1x9nA1 ASP 881 H 0.04 -0.07 -0.69 -0.55 8.40 7.13 1x9nA1 ASP 881 HA 0.02 0.20 0.84 -0.75 4.63 4.93 1x9nA1 ASP 881 HB2 0.01 0.01 -0.03 -0.04 2.71 2.66 1x9nA1 ASP 881 HB3 0.01 0.00 -0.00 -0.04 2.70 2.68 1x9nA1 LYS 882 H 0.03 0.08 -0.02 -0.55 8.42 7.95 1x9nA1 LYS 882 HA -0.01 0.01 0.34 -0.75 4.32 3.91 1x9nA1 LYS 882 HB2 0.03 0.00 0.10 -0.04 1.87 1.96 1x9nA1 LYS 882 HB3 -0.00 0.18 -0.11 -0.04 1.79 1.81 1x9nA1 LYS 882 HG2 -0.01 -0.00 0.01 -0.04 1.46 1.43 1x9nA1 LYS 882 HG3 0.01 -0.15 0.01 -0.04 1.46 1.30 1x9nA1 LYS 882 HD2 0.02 -0.12 0.01 -0.04 1.69 1.55 1x9nA1 LYS 882 HD3 -0.00 0.50 0.13 -0.04 1.68 2.26 1x9nA1 LYS 882 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.93 1x9nA1 LYS 882 HE3 0.01 -0.08 -0.01 -0.04 2.99 2.87 1x9nA1 GLN 883 H -0.03 0.06 0.17 -0.55 8.47 8.12 1x9nA1 GLN 883 HA -0.01 0.32 0.74 -0.75 4.36 4.65 1x9nA1 GLN 883 HB2 -0.04 -0.07 0.11 -0.04 2.15 2.11 1x9nA1 GLN 883 HB3 -0.04 -0.07 0.07 -0.04 2.02 1.93 1x9nA1 GLN 883 HG2 -0.02 -0.02 0.02 -0.04 2.40 2.33 1x9nA1 GLN 883 HG3 -0.02 0.02 0.06 -0.04 2.39 2.41 1x9nA1 GLN 883 HE21 0.00 0.09 -0.27 -0.04 6.97 6.75 1x9nA1 GLN 883 HE22 -0.01 -0.07 -0.08 -0.04 7.69 7.50 1x9nA1 PRO 884 HA -0.00 0.09 0.07 -0.51 4.44 4.09 1x9nA1 PRO 884 HB2 0.05 0.03 -0.12 -0.04 2.28 2.19 1x9nA1 PRO 884 HB3 0.04 0.01 -0.10 -0.04 2.02 1.92 1x9nA1 PRO 884 HG2 0.02 0.23 -0.11 -0.04 2.03 2.13 1x9nA1 PRO 884 HG3 -0.00 0.03 -0.24 -0.04 2.03 1.79 1x9nA1 PRO 884 HD2 -0.03 0.06 0.12 -0.04 3.68 3.80 1x9nA1 PRO 884 HD3 -0.01 0.24 0.22 -0.04 3.65 4.06 1x9nA1 GLU 885 H -0.11 0.11 -0.29 -0.55 8.60 7.77 1x9nA1 GLU 885 HA -0.71 0.11 0.51 -0.75 4.29 3.45 1x9nA1 GLU 885 HB2 -0.30 0.03 -0.12 -0.04 2.09 1.66 1x9nA1 GLU 885 HB3 -0.47 0.03 0.02 -0.04 1.99 1.53 1x9nA1 GLU 885 HG2 -0.10 0.06 -0.02 -0.04 2.34 2.24 1x9nA1 GLU 885 HG3 -0.09 -0.07 -0.01 -0.04 2.34 2.12 1x9nA1 GLN 886 H -0.14 0.12 -0.32 -0.55 8.47 7.58 1x9nA1 GLN 886 HA -0.15 0.17 0.79 -0.75 4.36 4.41 1x9nA1 GLN 886 HB2 -0.06 -0.01 0.20 -0.04 2.15 2.24 1x9nA1 GLN 886 HB3 -0.09 -0.03 0.08 -0.04 2.02 1.94 1x9nA1 GLN 886 HG2 -0.07 0.04 0.09 -0.04 2.40 2.42 1x9nA1 GLN 886 HG3 -0.04 0.02 0.11 -0.04 2.39 2.44 1x9nA1 GLN 886 HE21 -0.03 0.03 0.01 -0.04 6.97 6.94 1x9nA1 GLN 886 HE22 -0.05 0.02 0.03 -0.04 7.69 7.66 1x9nA1 ALA 887 H -0.11 0.18 -0.85 -0.55 8.40 7.07 1x9nA1 ALA 887 HA 0.00 0.06 0.63 -0.75 4.34 4.28 1x9nA1 ALA 887 HB3 0.04 -0.01 0.07 -0.04 1.41 1.47 1x9nA1 THR 888 H 0.04 0.73 0.35 -0.55 8.28 8.85 1x9nA1 THR 888 HA 0.03 0.09 0.63 -0.75 4.39 4.39 1x9nA1 THR 888 HB 0.04 0.08 0.16 -0.04 4.32 4.56 1x9nA1 THR 888 HG23 0.04 0.01 -0.03 -0.04 1.22 1.20 1x9nA1 THR 889 H 0.05 0.10 0.25 -0.55 8.28 8.13 1x9nA1 THR 889 HA 0.14 0.37 0.77 -0.75 4.39 4.92 1x9nA1 THR 889 HB 0.06 0.09 0.20 -0.04 4.32 4.63 1x9nA1 THR 889 HG23 0.06 -0.32 0.02 -0.04 1.22 0.94 1x9nA1 SER 890 H 0.06 0.49 0.32 -0.55 8.46 8.78 1x9nA1 SER 890 HA 0.03 0.12 0.37 -0.75 4.49 4.26 1x9nA1 SER 890 HB2 -0.00 -0.00 0.26 -0.04 3.95 4.16 1x9nA1 SER 890 HB3 0.00 0.07 0.12 -0.04 3.93 4.09 1x9nA1 ALA 891 H 0.04 0.12 0.05 -0.55 8.40 8.06 1x9nA1 ALA 891 HA 0.03 0.18 0.66 -0.75 4.34 4.46 1x9nA1 ALA 891 HB3 0.03 0.05 0.07 -0.04 1.41 1.51 1x9nA1 GLN 892 H 0.04 -0.03 -0.38 -0.55 8.47 7.55 1x9nA1 GLN 892 HA 0.03 0.15 0.60 -0.75 4.36 4.38 1x9nA1 GLN 892 HB2 0.04 0.17 0.29 -0.04 2.15 2.60 1x9nA1 GLN 892 HB3 0.03 0.07 0.05 -0.04 2.02 2.13 1x9nA1 GLN 892 HG2 0.03 0.09 0.08 -0.04 2.40 2.55 1x9nA1 GLN 892 HG3 0.04 -0.07 0.10 -0.04 2.39 2.42 1x9nA1 GLN 892 HE21 0.01 0.08 0.04 -0.04 6.97 7.06 1x9nA1 GLN 892 HE22 0.01 0.02 0.04 -0.04 7.69 7.72 1x9nA1 VAL 893 H 0.04 0.62 -0.03 -0.55 8.24 8.32 1x9nA1 VAL 893 HA 0.04 0.05 0.44 -0.75 4.13 3.91 1x9nA1 VAL 893 HB 0.02 0.13 0.18 -0.04 2.12 2.41 1x9nA1 VAL 893 HG13 0.02 0.02 -0.35 -0.04 0.97 0.61 1x9nA1 VAL 893 HG23 0.02 0.02 -0.07 -0.04 0.95 0.88 1x9nA1 ALA 894 H 0.04 0.59 -0.04 -0.55 8.40 8.44 1x9nA1 ALA 894 HA 0.09 0.03 0.35 -0.75 4.34 4.06 1x9nA1 ALA 894 HB3 0.04 0.00 0.14 -0.04 1.41 1.55 1x9nA1 CYS 895 H 0.04 0.26 -0.73 -0.55 8.50 7.52 1x9nA1 CYS 895 HA 0.03 0.03 0.48 -0.75 4.58 4.37 1x9nA1 CYS 895 HB2 0.03 0.10 0.38 -0.04 2.97 3.44 1x9nA1 CYS 895 HB3 0.03 0.08 0.19 -0.04 2.97 3.23 1x9nA1 LEU 896 H 0.04 0.54 0.00 -0.55 8.37 8.41 1x9nA1 LEU 896 HA 0.02 0.01 0.32 -0.75 4.35 3.95 1x9nA1 LEU 896 HB2 0.06 0.05 0.19 -0.04 1.64 1.90 1x9nA1 LEU 896 HB3 0.05 -0.02 -0.08 -0.04 1.64 1.54 1x9nA1 LEU 896 HG 0.02 0.03 0.08 -0.04 1.64 1.74 1x9nA1 LEU 896 HD13 0.03 -0.02 -0.08 -0.04 0.93 0.82 1x9nA1 LEU 896 HD23 0.01 -0.00 -0.00 -0.04 0.89 0.86 1x9nA1 TYR 897 H 0.16 0.71 -0.13 -0.55 8.29 8.48 1x9nA1 TYR 897 HA -0.00 -0.02 0.38 -0.75 4.56 4.16 1x9nA1 TYR 897 HB2 0.00 -0.04 -0.02 -0.04 3.06 2.97 1x9nA1 TYR 897 HB3 0.00 0.07 0.00 -0.04 2.98 3.02 1x9nA1 TYR 897 HD2 0.00 -0.01 -0.16 -0.04 7.15 6.94 1x9nA1 TYR 897 HE2 -0.00 0.07 -0.14 -0.04 6.85 6.73 1x9nA1 ARG 898 H 0.09 0.42 -0.39 -0.55 8.46 8.03 1x9nA1 ARG 898 HA -0.10 -0.05 0.35 -0.75 4.34 3.79 1x9nA1 ARG 898 HB2 0.04 0.33 0.38 -0.04 1.90 2.61 1x9nA1 ARG 898 HB3 -0.01 -0.07 0.03 -0.04 1.80 1.72 1x9nA1 ARG 898 HG2 -0.01 -0.06 0.07 -0.04 1.67 1.64 1x9nA1 ARG 898 HG3 0.05 -0.02 0.07 -0.04 1.67 1.72 1x9nA1 ARG 898 HD2 0.01 -0.05 -0.00 -0.04 3.22 3.14 1x9nA1 ARG 898 HD3 0.02 -0.03 0.01 -0.04 3.22 3.18 1x9nA1 LYS 899 H -0.03 0.50 -0.19 -0.55 8.42 8.14 1x9nA1 LYS 899 HA -0.05 -0.01 0.38 -0.75 4.32 3.89 1x9nA1 GLN 900 H -0.12 0.42 -0.30 -0.55 8.47 7.92 1x9nA1 GLN 900 HA -0.07 -0.05 0.27 -0.75 4.36 3.75 1x9nA1 GLN 900 HB2 -0.17 0.09 0.24 -0.04 2.15 2.26 1x9nA1 GLN 900 HB3 -0.28 -0.00 0.07 -0.04 2.02 1.77 1x9nA1 GLN 900 HG2 -0.07 -0.01 0.03 -0.04 2.40 2.32 1x9nA1 GLN 900 HG3 -0.04 -0.03 0.11 -0.04 2.39 2.39 1x9nA1 GLN 900 HE21 0.15 0.41 0.21 -0.04 6.97 7.70 1x9nA1 GLN 900 HE22 -0.03 -0.00 0.06 -0.04 7.69 7.67 1x9nA1 SER 901 H -0.16 0.25 -0.43 -0.55 8.46 7.57 1x9nA1 SER 901 HA -0.08 0.18 0.57 -0.75 4.49 4.41 1x9nA1 SER 901 HB2 -0.10 0.03 0.07 -0.04 3.95 3.91 1x9nA1 SER 901 HB3 -0.08 -0.03 0.05 -0.04 3.93 3.83