============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. HIS 6 0.900 74.838 18.393 123.189 -99.200 -91.000 TYR 19 0.840 56.575 6.232 91.928 -99.200 -91.000 HIS 29 0.900 58.854 16.526 84.803 -99.200 -91.000 TYR 36 0.840 66.662 11.406 106.881 -99.200 -91.000 PHE 40 1.000 65.191 11.115 116.808 -99.200 -91.000 PHE 69 1.000 55.919 22.187 103.609 -99.200 -91.000 TYR 87 0.840 61.160 23.079 105.065 -99.200 -91.000 TYR 96 0.840 60.345 16.992 114.560 -99.200 -91.000 PHE 98 1.000 63.416 16.463 121.906 -99.200 -91.000 TYR 101 0.840 56.707 11.298 125.883 -99.200 -91.000 TYR 105 0.840 55.888 9.315 129.482 -99.200 -91.000 HIS 111 0.900 61.433 5.290 111.568 -99.200 -91.000 TYR 117 0.840 56.822 14.755 96.327 -99.200 -91.000 TYR 134 0.840 66.969 13.478 102.182 -99.200 -91.000 TYR 149 0.840 63.263 17.374 85.943 -99.200 -91.000 PHE 164 1.000 47.557 19.471 87.275 -99.200 -91.000 HIS 172 0.900 38.573 24.077 97.668 -99.200 -91.000 TYR 179 0.840 58.223 23.685 79.210 -99.200 -91.000 TYR 185 0.840 59.224 18.611 65.644 -99.200 -91.000 TYR 214 0.840 54.098 34.342 80.432 -99.200 -91.000 TYR 229 0.840 61.019 27.199 90.360 -99.200 -91.000 TYR 231 0.840 55.686 31.746 84.009 -99.200 -91.000 TYR 234 0.840 60.794 31.902 79.659 -99.200 -91.000 TYR 242 0.840 44.359 35.907 68.337 -99.200 -91.000 PHE 255 1.000 49.545 28.916 71.358 -99.200 -91.000 TYR 262 0.840 54.541 30.826 70.725 -99.200 -91.000 TYR 270 0.840 41.169 21.344 93.895 -99.200 -91.000 TYR 277 0.840 44.012 17.116 98.184 -99.200 -91.000 TYR 293 0.840 47.332 22.469 48.391 -99.200 -91.000 PHE 297 1.000 42.049 17.275 62.773 -99.200 -91.000 TYR 302 0.840 53.103 15.277 78.386 -99.200 -91.000 PHE 308 1.000 47.541 12.160 98.802 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r17A1 GLY 276 HA2 0.06 -0.11 -0.01 -0.51 4.01 3.45 1r17A1 GLY 276 HA3 0.06 0.10 -0.07 -0.51 4.01 3.58 1r17A1 SER 277 H 0.08 0.11 0.08 -0.55 8.46 8.18 1r17A1 SER 277 HA 0.05 0.21 0.83 -0.75 4.49 4.82 1r17A1 SER 277 HB2 0.04 -0.10 0.14 -0.04 3.95 4.00 1r17A1 SER 277 HB3 0.04 0.10 -0.12 -0.04 3.93 3.90 1r17A1 ASN 278 H 0.05 0.14 0.16 -0.55 8.53 8.34 1r17A1 ASN 278 HA 0.09 0.15 0.57 -0.75 4.76 4.82 1r17A1 ASN 278 HB2 0.04 0.05 0.12 -0.04 2.88 3.05 1r17A1 ASN 278 HB3 0.03 0.03 0.19 -0.04 2.79 3.00 1r17A1 ASN 278 HD21 0.03 -0.02 -0.01 -0.04 7.03 6.99 1r17A1 ASN 278 HD22 0.00 0.07 0.01 -0.04 7.74 7.78 1r17A1 VAL 279 H 0.15 0.79 0.43 -0.55 8.24 9.06 1r17A1 VAL 279 HA 0.26 0.22 0.97 -0.75 4.13 4.82 1r17A1 VAL 279 HB -0.02 -0.08 0.17 -0.04 2.12 2.15 1r17A1 VAL 279 HG13 0.08 0.06 -0.10 -0.04 0.97 0.97 1r17A1 VAL 279 HG23 0.20 0.05 -0.08 -0.04 0.95 1.08 1r17A1 ASN 280 H 0.15 0.16 0.02 -0.55 8.53 8.32 1r17A1 ASN 280 HA 0.05 0.05 0.50 -0.75 4.76 4.60 1r17A1 ASN 280 HB2 0.09 0.03 0.10 -0.04 2.88 3.05 1r17A1 ASN 280 HB3 0.06 0.04 -0.05 -0.04 2.79 2.80 1r17A1 ASN 280 HD21 0.02 -0.00 0.04 -0.04 7.03 7.04 1r17A1 ASN 280 HD22 0.03 0.09 -0.03 -0.04 7.74 7.78 1r17A1 HIS 281 H 0.47 0.10 -0.28 -0.55 8.41 8.16 1r17A1 HIS 281 HA 0.01 0.12 0.45 -0.75 4.63 4.45 1r17A1 HIS 281 HB2 0.01 0.04 0.09 -0.04 3.26 3.36 1r17A1 HIS 281 HB3 0.01 -0.01 0.07 -0.04 3.20 3.23 1r17A1 HIS 281 HD2 0.01 0.01 -0.06 -0.04 6.97 6.88 1r17A1 HIS 281 HE1 0.02 0.15 0.09 -0.04 7.75 7.97 1r17A1 LEU 282 H -0.18 0.50 -0.49 -0.55 8.37 7.66 1r17A1 LEU 282 HA -0.16 0.16 0.79 -0.75 4.35 4.39 1r17A1 LEU 282 HB2 -0.19 0.13 0.12 -0.04 1.64 1.66 1r17A1 LEU 282 HB3 -0.15 -0.14 0.20 -0.04 1.64 1.51 1r17A1 LEU 282 HG -1.20 -0.07 -0.13 -0.04 1.64 0.20 1r17A1 LEU 282 HD13 -0.15 -0.01 -0.06 -0.04 0.93 0.66 1r17A1 LEU 282 HD23 -0.22 0.03 -0.05 -0.04 0.89 0.60 1r17A1 ILE 283 H -0.01 0.41 -0.22 -0.55 8.25 7.88 1r17A1 ILE 283 HA 0.05 0.27 1.01 -0.75 4.18 4.75 1r17A1 ILE 283 HB -0.04 0.04 0.24 -0.04 1.89 2.09 1r17A1 ILE 283 HG12 0.03 0.16 -0.07 -0.04 1.49 1.57 1r17A1 ILE 283 HG13 -0.04 -0.12 -0.05 -0.04 1.21 0.96 1r17A1 ILE 283 HG23 -0.20 -0.02 -0.23 -0.04 0.93 0.44 1r17A1 ILE 283 HD13 0.15 0.01 -0.13 -0.04 0.88 0.86 1r17A1 LYS 284 H 0.09 0.66 0.27 -0.55 8.42 8.89 1r17A1 LYS 284 HA 0.05 0.18 0.93 -0.75 4.32 4.73 1r17A1 LYS 284 HB2 0.03 0.03 -0.02 -0.04 1.87 1.87 1r17A1 LYS 284 HB3 0.06 -0.07 0.19 -0.04 1.79 1.92 1r17A1 LYS 284 HG2 0.05 -0.01 -0.32 -0.04 1.46 1.14 1r17A1 LYS 284 HG3 0.04 0.05 -0.03 -0.04 1.46 1.47 1r17A1 LYS 284 HD2 0.02 0.00 -0.03 -0.04 1.69 1.65 1r17A1 LYS 284 HD3 0.03 -0.04 -0.03 -0.04 1.68 1.59 1r17A1 LYS 284 HE2 0.03 0.00 -0.07 -0.04 2.99 2.91 1r17A1 LYS 284 HE3 0.02 0.03 -0.04 -0.04 2.99 2.97 1r17A1 VAL 285 H 0.06 0.22 0.13 -0.55 8.24 8.10 1r17A1 VAL 285 HA 0.17 0.09 0.75 -0.75 4.13 4.39 1r17A1 VAL 285 HB 0.06 -0.01 0.15 -0.04 2.12 2.28 1r17A1 VAL 285 HG13 0.09 0.01 -0.16 -0.04 0.97 0.87 1r17A1 VAL 285 HG23 0.04 0.02 -0.06 -0.04 0.95 0.91 1r17A1 THR 286 H 0.09 0.53 0.41 -0.55 8.28 8.77 1r17A1 THR 286 HA 0.04 0.19 0.86 -0.75 4.39 4.73 1r17A1 THR 286 HB 0.03 -0.02 0.05 -0.04 4.32 4.34 1r17A1 THR 286 HG23 0.04 0.02 -0.10 -0.04 1.22 1.14 1r17A1 ASP 287 H 0.06 0.31 0.24 -0.55 8.40 8.47 1r17A1 ASP 287 HA 0.04 0.13 0.59 -0.75 4.63 4.63 1r17A1 ASP 287 HB2 0.03 0.10 -0.27 -0.04 2.71 2.53 1r17A1 ASP 287 HB3 0.04 -0.10 -0.02 -0.04 2.70 2.58 1r17A1 GLN 288 H 0.04 0.31 0.20 -0.55 8.47 8.47 1r17A1 GLN 288 HA -0.01 0.35 0.94 -0.75 4.36 4.89 1r17A1 GLN 288 HB2 0.10 -0.02 -0.05 -0.04 2.15 2.14 1r17A1 GLN 288 HB3 0.21 0.01 -0.06 -0.04 2.02 2.14 1r17A1 GLN 288 HG2 0.10 0.02 -0.04 -0.04 2.40 2.44 1r17A1 GLN 288 HG3 0.08 -0.09 -0.49 -0.04 2.39 1.85 1r17A1 GLN 288 HE21 0.09 0.02 -0.21 -0.04 6.97 6.83 1r17A1 GLN 288 HE22 0.08 -0.02 -0.16 -0.04 7.69 7.54 1r17A1 SER 289 H 0.03 0.60 0.35 -0.55 8.46 8.89 1r17A1 SER 289 HA 0.04 0.10 0.57 -0.75 4.49 4.44 1r17A1 SER 289 HB2 0.00 0.02 0.04 -0.04 3.95 3.97 1r17A1 SER 289 HB3 0.01 0.08 -0.21 -0.04 3.93 3.77 1r17A1 ILE 290 H -0.01 0.26 0.12 -0.55 8.25 8.08 1r17A1 ILE 290 HA -0.13 0.29 0.87 -0.75 4.18 4.45 1r17A1 ILE 290 HB -0.06 -0.01 0.02 -0.04 1.89 1.80 1r17A1 ILE 290 HG12 -0.41 0.03 -0.19 -0.04 1.49 0.88 1r17A1 ILE 290 HG13 -0.02 -0.10 -0.40 -0.04 1.21 0.65 1r17A1 ILE 290 HG23 -0.21 -0.01 -0.26 -0.04 0.93 0.41 1r17A1 ILE 290 HD13 0.03 0.01 -0.34 -0.04 0.88 0.54 1r17A1 THR 291 H -0.10 0.76 0.26 -0.55 8.28 8.65 1r17A1 THR 291 HA -0.04 0.16 1.02 -0.75 4.39 4.77 1r17A1 THR 291 HB -0.05 -0.03 -0.01 -0.04 4.32 4.20 1r17A1 THR 291 HG23 -0.03 0.07 -0.07 -0.04 1.22 1.15 1r17A1 GLU 292 H -0.04 0.13 0.15 -0.55 8.60 8.30 1r17A1 GLU 292 HA -0.10 0.14 0.66 -0.75 4.29 4.24 1r17A1 GLU 292 HB2 -0.03 0.09 0.13 -0.04 2.09 2.24 1r17A1 GLU 292 HB3 -0.06 -0.03 0.06 -0.04 1.99 1.93 1r17A1 GLU 292 HG2 -0.05 0.02 -0.09 -0.04 2.34 2.18 1r17A1 GLU 292 HG3 -0.03 -0.02 0.02 -0.04 2.34 2.27 1r17A1 GLY 293 H -0.20 0.59 0.30 -0.55 8.43 8.57 1r17A1 GLY 293 HA2 -0.12 0.05 0.32 -0.51 4.01 3.75 1r17A1 GLY 293 HA3 -0.33 -0.11 0.40 -0.51 4.01 3.46 1r17A1 TYR 294 H -0.12 0.03 -0.16 -0.55 8.29 7.49 1r17A1 TYR 294 HA -0.01 0.23 0.86 -0.75 4.56 4.89 1r17A1 TYR 294 HB2 -0.00 -0.01 0.01 -0.04 3.06 3.01 1r17A1 TYR 294 HB3 -0.00 -0.10 0.10 -0.04 2.98 2.94 1r17A1 TYR 294 HD2 0.00 0.08 -0.13 -0.04 7.15 7.07 1r17A1 TYR 294 HE2 0.01 0.06 -0.09 -0.04 6.85 6.79 1r17A1 ASP 295 H 0.10 0.14 0.15 -0.55 8.40 8.25 1r17A1 ASP 295 HA 0.04 0.26 0.95 -0.75 4.63 5.13 1r17A1 ASP 295 HB2 0.03 0.00 0.08 -0.04 2.71 2.78 1r17A1 ASP 295 HB3 0.02 0.01 0.13 -0.04 2.70 2.82 1r17A1 ASP 296 H 0.07 0.06 -0.02 -0.55 8.40 7.95 1r17A1 ASP 296 HA 0.02 0.28 0.94 -0.75 4.63 5.11 1r17A1 ASP 296 HB2 0.00 0.05 0.20 -0.04 2.71 2.93 1r17A1 ASP 296 HB3 -0.00 0.01 0.03 -0.04 2.70 2.70 1r17A1 SER 297 H 0.05 0.10 -0.41 -0.55 8.46 7.66 1r17A1 SER 297 HA 0.02 0.20 0.58 -0.75 4.49 4.53 1r17A1 SER 297 HB2 0.03 0.02 0.13 -0.04 3.95 4.09 1r17A1 SER 297 HB3 0.05 0.09 -0.12 -0.04 3.93 3.90 1r17A1 ASP 298 H 0.02 0.16 -0.05 -0.55 8.40 7.97 1r17A1 ASP 298 HA 0.01 0.01 0.39 -0.75 4.63 4.28 1r17A1 ASP 298 HB2 0.00 0.02 0.06 -0.04 2.71 2.76 1r17A1 ASP 298 HB3 0.00 0.02 0.07 -0.04 2.70 2.75 1r17A1 GLY 299 H -0.01 0.11 0.19 -0.55 8.43 8.18 1r17A1 GLY 299 HA2 -0.01 0.08 0.45 -0.51 4.01 4.02 1r17A1 GLY 299 HA3 -0.01 0.13 0.56 -0.51 4.01 4.18 1r17A1 ILE 300 H -0.00 0.53 -0.34 -0.55 8.25 7.88 1r17A1 ILE 300 HA -0.03 0.18 1.12 -0.75 4.18 4.70 1r17A1 ILE 300 HB 0.00 0.06 0.02 -0.04 1.89 1.93 1r17A1 ILE 300 HG12 -0.02 0.01 -0.13 -0.04 1.49 1.31 1r17A1 ILE 300 HG13 -0.01 0.04 -0.37 -0.04 1.21 0.84 1r17A1 ILE 300 HG23 -0.02 -0.02 -0.24 -0.04 0.93 0.60 1r17A1 ILE 300 HD13 -0.00 -0.01 -0.09 -0.04 0.88 0.74 1r17A1 ILE 301 H -0.05 0.68 0.27 -0.55 8.25 8.60 1r17A1 ILE 301 HA -0.04 0.13 0.85 -0.75 4.18 4.37 1r17A1 ILE 301 HB -0.07 -0.02 0.12 -0.04 1.89 1.88 1r17A1 ILE 301 HG12 -0.04 -0.03 -0.24 -0.04 1.49 1.15 1r17A1 ILE 301 HG13 -0.04 0.00 -0.16 -0.04 1.21 0.97 1r17A1 ILE 301 HG23 -0.04 -0.03 -0.20 -0.04 0.93 0.62 1r17A1 ILE 301 HD13 -0.06 0.04 -0.18 -0.04 0.88 0.64 1r17A1 LYS 302 H 0.02 0.22 0.05 -0.55 8.42 8.15 1r17A1 LYS 302 HA -0.00 0.25 0.68 -0.75 4.32 4.49 1r17A1 LYS 302 HB2 0.17 -0.04 0.20 -0.04 1.87 2.16 1r17A1 LYS 302 HB3 0.11 0.02 0.09 -0.04 1.79 1.97 1r17A1 LYS 302 HG2 0.05 0.04 -0.11 -0.04 1.46 1.41 1r17A1 LYS 302 HG3 0.12 0.01 -0.01 -0.04 1.46 1.54 1r17A1 LYS 302 HD2 0.06 0.01 -0.05 -0.04 1.69 1.67 1r17A1 LYS 302 HD3 0.03 0.01 -0.10 -0.04 1.68 1.58 1r17A1 LYS 302 HE2 0.02 0.02 -0.08 -0.04 2.99 2.91 1r17A1 LYS 302 HE3 0.04 0.00 -0.04 -0.04 2.99 2.95 1r17A1 ALA 303 H -0.10 0.51 0.12 -0.55 8.40 8.39 1r17A1 ALA 303 HA 0.08 0.08 0.39 -0.75 4.34 4.14 1r17A1 ALA 303 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 1r17A1 HIS 304 H 0.11 0.21 -0.15 -0.55 8.41 8.04 1r17A1 HIS 304 HA 0.11 0.21 0.67 -0.75 4.63 4.87 1r17A1 HIS 304 HB2 0.15 -0.03 0.11 -0.04 3.26 3.45 1r17A1 HIS 304 HB3 0.11 0.07 0.22 -0.04 3.20 3.56 1r17A1 HIS 304 HD2 0.10 0.04 -0.08 -0.04 6.97 6.97 1r17A1 HIS 304 HE1 -0.29 0.32 -0.09 -0.04 7.75 7.64 1r17A1 ASP 305 H 0.18 0.47 -0.43 -0.55 8.40 8.07 1r17A1 ASP 305 HA 0.14 0.19 0.77 -0.75 4.63 4.98 1r17A1 ASP 305 HB2 0.24 0.03 0.11 -0.04 2.71 3.05 1r17A1 ASP 305 HB3 0.24 -0.02 0.16 -0.04 2.70 3.04 1r17A1 ALA 306 H 0.17 0.29 -0.27 -0.55 8.40 8.04 1r17A1 ALA 306 HA 0.13 0.11 0.31 -0.75 4.34 4.13 1r17A1 ALA 306 HB3 0.13 0.04 0.01 -0.04 1.41 1.56 1r17A1 GLU 307 H 0.08 0.32 -0.20 -0.55 8.60 8.26 1r17A1 GLU 307 HA -0.76 0.07 0.49 -0.75 4.29 3.33 1r17A1 GLU 307 HB2 -0.13 0.05 0.05 -0.04 2.09 2.02 1r17A1 GLU 307 HB3 -0.10 -0.14 -0.05 -0.04 1.99 1.66 1r17A1 GLU 307 HG2 -0.31 0.13 -0.04 -0.04 2.34 2.08 1r17A1 GLU 307 HG3 -0.97 -0.03 0.08 -0.04 2.34 1.37 1r17A1 ASN 308 H -0.34 0.09 0.25 -0.55 8.53 7.98 1r17A1 ASN 308 HA -0.31 0.20 0.87 -0.75 4.76 4.76 1r17A1 ASN 308 HB2 -0.58 0.03 0.18 -0.04 2.88 2.46 1r17A1 ASN 308 HB3 -0.79 0.03 0.03 -0.04 2.79 2.02 1r17A1 ASN 308 HD21 -0.13 0.02 -0.03 -0.04 7.03 6.85 1r17A1 ASN 308 HD22 -0.24 -0.03 -0.04 -0.04 7.74 7.40 1r17A1 LEU 309 H -0.26 0.72 0.30 -0.55 8.37 8.59 1r17A1 LEU 309 HA -0.13 0.16 0.82 -0.75 4.35 4.45 1r17A1 LEU 309 HB2 -0.02 -0.01 -0.03 -0.04 1.64 1.54 1r17A1 LEU 309 HB3 -0.09 0.01 -0.17 -0.04 1.64 1.35 1r17A1 LEU 309 HG -0.05 -0.02 -0.27 -0.04 1.64 1.26 1r17A1 LEU 309 HD13 0.08 -0.01 -0.21 -0.04 0.93 0.75 1r17A1 LEU 309 HD23 -0.05 0.01 -0.19 -0.04 0.89 0.61 1r17A1 ILE 310 H -0.13 0.86 0.24 -0.55 8.25 8.68 1r17A1 ILE 310 HA -0.11 0.32 0.97 -0.75 4.18 4.61 1r17A1 ILE 310 HB -0.08 -0.04 0.05 -0.04 1.89 1.78 1r17A1 ILE 310 HG12 -0.11 0.00 -0.19 -0.04 1.49 1.15 1r17A1 ILE 310 HG13 -0.13 -0.06 -0.31 -0.04 1.21 0.66 1r17A1 ILE 310 HG23 -0.05 -0.00 -0.29 -0.04 0.93 0.54 1r17A1 ILE 310 HD13 -0.07 0.01 -0.14 -0.04 0.88 0.64 1r17A1 TYR 311 H -0.02 0.77 0.29 -0.55 8.29 8.78 1r17A1 TYR 311 HA -0.27 0.29 1.04 -0.75 4.56 4.87 1r17A1 TYR 311 HB2 -0.69 -0.04 -0.03 -0.04 3.06 2.26 1r17A1 TYR 311 HB3 -0.10 -0.00 0.17 -0.04 2.98 3.00 1r17A1 TYR 311 HD2 -0.03 0.08 -0.05 -0.04 7.15 7.11 1r17A1 TYR 311 HE2 0.06 0.01 -0.17 -0.04 6.85 6.71 1r17A1 ASP 312 H -0.09 0.60 0.31 -0.55 8.40 8.68 1r17A1 ASP 312 HA -0.32 0.38 1.14 -0.75 4.63 5.08 1r17A1 ASP 312 HB2 -0.02 -0.04 0.06 -0.04 2.71 2.67 1r17A1 ASP 312 HB3 0.12 -0.00 -0.09 -0.04 2.70 2.69 1r17A1 VAL 313 H -0.62 0.58 0.36 -0.55 8.24 8.01 1r17A1 VAL 313 HA -0.14 0.32 0.94 -0.75 4.13 4.49 1r17A1 VAL 313 HB -0.56 0.02 -0.16 -0.04 2.12 1.38 1r17A1 VAL 313 HG13 -0.27 -0.01 -0.07 -0.04 0.97 0.58 1r17A1 VAL 313 HG23 0.09 0.01 -0.13 -0.04 0.95 0.87 1r17A1 THR 314 H 0.03 0.64 0.40 -0.55 8.28 8.79 1r17A1 THR 314 HA -0.07 0.34 1.19 -0.75 4.39 5.09 1r17A1 THR 314 HB 0.05 -0.10 0.13 -0.04 4.32 4.36 1r17A1 THR 314 HG23 -0.02 0.01 -0.06 -0.04 1.22 1.11 1r17A1 PHE 315 H -0.42 0.66 0.41 -0.55 8.34 8.43 1r17A1 PHE 315 HA 0.00 0.14 0.94 -0.75 4.62 4.94 1r17A1 PHE 315 HB2 0.02 0.03 -0.21 -0.04 3.15 2.94 1r17A1 PHE 315 HB3 -0.00 -0.01 -0.26 -0.04 3.06 2.75 1r17A1 PHE 315 HD2 -0.02 0.03 -0.47 -0.04 7.28 6.78 1r17A1 PHE 315 HE2 -0.01 0.00 -0.25 -0.04 7.38 7.08 1r17A1 PHE 315 HZ -0.16 -0.01 -0.23 -0.04 7.32 6.87 1r17A1 GLU 316 H 0.19 0.72 0.36 -0.55 8.60 9.33 1r17A1 GLU 316 HA 0.04 0.21 1.03 -0.75 4.29 4.81 1r17A1 GLU 316 HB2 0.06 0.01 0.21 -0.04 2.09 2.33 1r17A1 GLU 316 HB3 0.04 0.02 -0.04 -0.04 1.99 1.97 1r17A1 GLU 316 HG2 0.01 0.07 -0.01 -0.04 2.34 2.37 1r17A1 GLU 316 HG3 0.02 -0.05 -0.10 -0.04 2.34 2.17 1r17A1 VAL 317 H 0.05 0.82 0.26 -0.55 8.24 8.83 1r17A1 VAL 317 HA 0.07 0.12 0.90 -0.75 4.13 4.47 1r17A1 VAL 317 HB -0.00 -0.01 0.05 -0.04 2.12 2.11 1r17A1 VAL 317 HG13 -0.33 0.05 -0.15 -0.04 0.97 0.50 1r17A1 VAL 317 HG23 0.29 -0.02 -0.26 -0.04 0.95 0.91 1r17A1 ASP 318 H -0.04 0.57 0.28 -0.55 8.40 8.66 1r17A1 ASP 318 HA -0.02 0.01 0.45 -0.75 4.63 4.31 1r17A1 ASP 318 HB2 -0.06 0.23 0.26 -0.04 2.71 3.11 1r17A1 ASP 318 HB3 -0.08 -0.09 0.15 -0.04 2.70 2.64 1r17A1 ASP 319 H -0.02 0.10 0.26 -0.55 8.40 8.19 1r17A1 ASP 319 HA -0.03 0.18 0.51 -0.75 4.63 4.53 1r17A1 ASP 319 HB2 -0.02 -0.04 0.15 -0.04 2.71 2.75 1r17A1 ASP 319 HB3 -0.02 0.11 0.13 -0.04 2.70 2.89 1r17A1 LYS 320 H -0.04 -0.06 -0.33 -0.55 8.42 7.43 1r17A1 LYS 320 HA -0.03 0.10 0.37 -0.75 4.32 4.01 1r17A1 VAL 321 H -0.09 0.31 -0.40 -0.55 8.24 7.51 1r17A1 VAL 321 HA -0.07 -0.07 0.40 -0.75 4.13 3.63 1r17A1 VAL 321 HB -0.26 0.16 0.02 -0.04 2.12 1.99 1r17A1 VAL 321 HG13 -0.56 -0.03 -0.18 -0.04 0.97 0.16 1r17A1 VAL 321 HG23 -0.16 -0.05 0.01 -0.04 0.95 0.71 1r17A1 LYS 322 H -0.00 0.06 0.18 -0.55 8.42 8.10 1r17A1 LYS 322 HA 0.00 0.26 0.79 -0.75 4.32 4.62 1r17A1 LYS 322 HB2 0.03 -0.07 0.09 -0.04 1.87 1.88 1r17A1 LYS 322 HB3 0.01 0.12 -0.05 -0.04 1.79 1.83 1r17A1 LYS 322 HG2 0.03 -0.03 0.05 -0.04 1.46 1.47 1r17A1 LYS 322 HG3 0.05 -0.01 -0.22 -0.04 1.46 1.24 1r17A1 LYS 322 HD2 0.03 0.02 -0.02 -0.04 1.69 1.69 1r17A1 LYS 322 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.64 1r17A1 LYS 322 HE2 0.05 0.10 -0.04 -0.04 2.99 3.06 1r17A1 LYS 322 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 1r17A1 SER 323 H 0.06 0.12 0.05 -0.55 8.46 8.14 1r17A1 SER 323 HA 0.15 0.11 0.13 -0.75 4.49 4.13 1r17A1 SER 323 HB2 0.09 -0.05 -0.06 -0.04 3.95 3.89 1r17A1 SER 323 HB3 0.07 0.02 0.03 -0.04 3.93 4.01 1r17A1 GLY 324 H 0.16 0.68 0.24 -0.55 8.43 8.96 1r17A1 GLY 324 HA2 0.09 -0.03 0.39 -0.51 4.01 3.95 1r17A1 GLY 324 HA3 0.08 0.16 0.71 -0.51 4.01 4.45 1r17A1 ASP 325 H 0.17 0.46 -0.25 -0.55 8.40 8.23 1r17A1 ASP 325 HA 0.13 0.00 0.51 -0.75 4.63 4.52 1r17A1 ASP 325 HB2 0.21 0.09 0.14 -0.04 2.71 3.11 1r17A1 ASP 325 HB3 0.20 -0.02 0.11 -0.04 2.70 2.95 1r17A1 THR 326 H 0.15 0.45 0.22 -0.55 8.28 8.54 1r17A1 THR 326 HA 0.04 0.36 1.16 -0.75 4.39 5.19 1r17A1 THR 326 HB 0.02 0.03 0.04 -0.04 4.32 4.36 1r17A1 THR 326 HG23 0.04 0.03 -0.24 -0.04 1.22 1.01 1r17A1 MET 327 H -0.01 0.64 0.38 -0.55 8.47 8.94 1r17A1 MET 327 HA 0.06 -0.02 0.73 -0.75 4.52 4.54 1r17A1 MET 327 HB2 -0.01 -0.02 0.10 -0.04 2.15 2.18 1r17A1 MET 327 HB3 0.18 0.04 -0.20 -0.04 2.03 2.01 1r17A1 MET 327 HG2 -0.19 0.04 -0.10 -0.04 2.63 2.33 1r17A1 MET 327 HG3 -0.02 -0.01 -0.32 -0.04 2.56 2.17 1r17A1 MET 327 HE3 -0.72 -0.00 -0.14 -0.04 2.10 1.19 1r17A1 THR 328 H 0.01 0.09 0.25 -0.55 8.28 8.09 1r17A1 THR 328 HA 0.03 0.36 1.30 -0.75 4.39 5.33 1r17A1 THR 328 HB 0.01 0.10 0.07 -0.04 4.32 4.45 1r17A1 THR 328 HG23 0.00 -0.02 -0.15 -0.04 1.22 1.02 1r17A1 VAL 329 H 0.06 0.70 0.40 -0.55 8.24 8.85 1r17A1 VAL 329 HA 0.10 0.19 0.87 -0.75 4.13 4.53 1r17A1 VAL 329 HB 0.18 -0.08 0.06 -0.04 2.12 2.25 1r17A1 VAL 329 HG13 0.29 0.03 -0.06 -0.04 0.97 1.18 1r17A1 VAL 329 HG23 0.15 -0.03 -0.24 -0.04 0.95 0.79 1r17A1 ASN 330 H 0.08 0.72 0.33 -0.55 8.53 9.11 1r17A1 ASN 330 HA 0.02 0.25 1.26 -0.75 4.76 5.54 1r17A1 ASN 330 HB2 -0.04 -0.14 0.08 -0.04 2.88 2.74 1r17A1 ASN 330 HB3 -0.07 0.22 0.05 -0.04 2.79 2.95 1r17A1 ASN 330 HD21 -0.03 -0.09 -0.08 -0.04 7.03 6.79 1r17A1 ASN 330 HD22 -0.04 0.24 -0.02 -0.04 7.74 7.88 1r17A1 ILE 331 H -0.03 0.56 0.32 -0.55 8.25 8.54 1r17A1 ILE 331 HA -0.53 0.07 0.84 -0.75 4.18 3.81 1r17A1 ILE 331 HB -0.21 -0.06 -0.02 -0.04 1.89 1.56 1r17A1 ILE 331 HG12 0.11 0.08 0.04 -0.04 1.49 1.68 1r17A1 ILE 331 HG13 -0.06 0.15 -0.23 -0.04 1.21 1.03 1r17A1 ILE 331 HG23 0.14 -0.01 -0.15 -0.04 0.93 0.87 1r17A1 ILE 331 HD13 0.04 -0.03 -0.27 -0.04 0.88 0.58 1r17A1 ASP 332 H -1.51 0.01 0.04 -0.55 8.40 6.40 1r17A1 ASP 332 HA -0.34 0.24 0.51 -0.75 4.63 4.29 1r17A1 ASP 332 HB2 -0.51 0.03 0.03 -0.04 2.71 2.21 1r17A1 ASP 332 HB3 -0.29 -0.03 -0.01 -0.04 2.70 2.33 1r17A1 LYS 333 H -0.13 0.14 0.21 -0.55 8.42 8.09 1r17A1 LYS 333 HA -0.06 0.21 0.40 -0.75 4.32 4.12 1r17A1 LYS 333 HB2 -0.06 -0.04 0.10 -0.04 1.87 1.83 1r17A1 LYS 333 HB3 -0.05 0.03 0.14 -0.04 1.79 1.87 1r17A1 LYS 333 HG2 -0.08 0.13 0.02 -0.04 1.46 1.50 1r17A1 LYS 333 HG3 -0.07 -0.04 0.08 -0.04 1.46 1.40 1r17A1 LYS 333 HD2 -0.04 -0.04 0.03 -0.04 1.69 1.60 1r17A1 LYS 333 HD3 -0.04 0.03 -0.00 -0.04 1.68 1.62 1r17A1 LYS 333 HE2 -0.05 0.03 0.02 -0.04 2.99 2.95 1r17A1 LYS 333 HE3 -0.05 0.03 0.00 -0.04 2.99 2.92 1r17A1 ASN 334 H -0.08 -0.03 -0.51 -0.55 8.53 7.36 1r17A1 ASN 334 HA -0.02 0.22 0.77 -0.75 4.76 4.97 1r17A1 ASN 334 HB2 -0.03 -0.06 -0.06 -0.04 2.88 2.69 1r17A1 ASN 334 HB3 -0.01 0.00 0.09 -0.04 2.79 2.83 1r17A1 ASN 334 HD21 -0.03 0.05 -0.06 -0.04 7.03 6.96 1r17A1 ASN 334 HD22 -0.04 -0.08 -0.06 -0.04 7.74 7.52 1r17A1 THR 335 H -0.05 0.58 -0.27 -0.55 8.28 7.99 1r17A1 THR 335 HA 0.03 0.05 1.00 -0.75 4.39 4.72 1r17A1 THR 335 HB 0.03 0.07 -0.02 -0.04 4.32 4.36 1r17A1 THR 335 HG23 0.02 -0.06 -0.32 -0.04 1.22 0.82 1r17A1 VAL 336 H 0.05 0.63 0.21 -0.55 8.24 8.58 1r17A1 VAL 336 HA 0.05 0.20 0.70 -0.75 4.13 4.32 1r17A1 VAL 336 HB 0.07 0.03 -0.00 -0.04 2.12 2.18 1r17A1 VAL 336 HG13 0.10 -0.01 -0.23 -0.04 0.97 0.78 1r17A1 VAL 336 HG23 0.10 -0.01 -0.44 -0.04 0.95 0.56 1r17A1 PRO 337 HA -0.25 0.19 0.49 -0.51 4.44 4.37 1r17A1 PRO 337 HB2 -1.66 0.00 -0.04 -0.04 2.28 0.55 1r17A1 PRO 337 HB3 -0.71 0.05 -0.01 -0.04 2.02 1.31 1r17A1 PRO 337 HG2 -1.45 0.01 -0.04 -0.04 2.03 0.51 1r17A1 PRO 337 HG3 -0.56 0.06 -0.04 -0.04 2.03 1.45 1r17A1 PRO 337 HD2 -0.23 0.12 0.15 -0.04 3.68 3.69 1r17A1 PRO 337 HD3 -0.14 0.17 0.14 -0.04 3.65 3.78 1r17A1 SER 338 H -0.26 0.25 -0.13 -0.55 8.46 7.77 1r17A1 SER 338 HA 0.08 0.12 0.79 -0.75 4.49 4.73 1r17A1 SER 338 HB2 -0.23 0.04 -0.19 -0.04 3.95 3.52 1r17A1 SER 338 HB3 0.05 0.19 -0.04 -0.04 3.93 4.10 1r17A1 ASP 339 H -0.12 0.14 0.05 -0.55 8.40 7.92 1r17A1 ASP 339 HA 0.05 0.12 0.44 -0.75 4.63 4.48 1r17A1 ASP 339 HB2 -0.08 0.02 0.04 -0.04 2.71 2.65 1r17A1 ASP 339 HB3 -0.37 -0.05 0.13 -0.04 2.70 2.37 1r17A1 LEU 340 H -0.08 0.03 -0.02 -0.55 8.37 7.75 1r17A1 LEU 340 HA 0.01 0.32 0.50 -0.75 4.35 4.43 1r17A1 LEU 340 HB2 -0.06 0.01 -0.04 -0.04 1.64 1.51 1r17A1 LEU 340 HB3 -0.03 -0.17 -0.06 -0.04 1.64 1.33 1r17A1 LEU 340 HG -0.09 -0.03 -0.04 -0.04 1.64 1.44 1r17A1 LEU 340 HD13 -0.03 0.00 -0.12 -0.04 0.93 0.74 1r17A1 LEU 340 HD23 0.01 0.01 -0.40 -0.04 0.89 0.47 1r17A1 THR 341 H 0.06 0.12 -0.34 -0.55 8.28 7.58 1r17A1 THR 341 HA 0.05 0.22 0.99 -0.75 4.39 4.90 1r17A1 THR 341 HB 0.07 -0.10 0.17 -0.04 4.32 4.42 1r17A1 THR 341 HG23 -0.01 0.04 -0.12 -0.04 1.22 1.09 1r17A1 ASP 342 H 0.05 0.10 0.19 -0.55 8.40 8.19 1r17A1 ASP 342 HA 0.20 0.24 0.84 -0.75 4.63 5.15 1r17A1 ASP 342 HB2 0.01 -0.02 0.06 -0.04 2.71 2.71 1r17A1 ASP 342 HB3 0.02 -0.01 0.13 -0.04 2.70 2.80 1r17A1 SER 343 H -0.02 0.03 0.08 -0.55 8.46 8.00 1r17A1 SER 343 HA -0.40 0.21 0.94 -0.75 4.49 4.48 1r17A1 SER 343 HB2 -0.09 0.01 0.02 -0.04 3.95 3.84 1r17A1 SER 343 HB3 -0.05 -0.05 0.16 -0.04 3.93 3.94 1r17A1 PHE 344 H -0.58 0.36 0.16 -0.55 8.34 7.73 1r17A1 PHE 344 HA -0.01 0.07 0.47 -0.75 4.62 4.39 1r17A1 PHE 344 HB2 -0.03 0.07 -0.08 -0.04 3.15 3.08 1r17A1 PHE 344 HB3 -0.02 0.09 -0.08 -0.04 3.06 3.01 1r17A1 PHE 344 HD2 -0.05 0.02 -0.54 -0.04 7.28 6.67 1r17A1 PHE 344 HE2 -0.21 0.08 -0.12 -0.04 7.38 7.08 1r17A1 PHE 344 HZ -0.34 0.00 -0.06 -0.04 7.32 6.88 1r17A1 ALA 345 H 0.15 0.17 0.11 -0.55 8.40 8.29 1r17A1 ALA 345 HA 0.08 0.14 0.87 -0.75 4.34 4.68 1r17A1 ALA 345 HB3 0.05 0.02 0.03 -0.04 1.41 1.48 1r17A1 ILE 346 H 0.07 0.18 0.14 -0.55 8.25 8.09 1r17A1 ILE 346 HA 0.07 0.11 0.51 -0.75 4.18 4.12 1r17A1 ILE 346 HB -0.04 0.11 -0.07 -0.04 1.89 1.85 1r17A1 ILE 346 HG12 0.14 -0.01 -0.10 -0.04 1.49 1.49 1r17A1 ILE 346 HG13 0.07 -0.06 -0.37 -0.04 1.21 0.81 1r17A1 ILE 346 HG23 -0.09 0.03 -0.22 -0.04 0.93 0.61 1r17A1 ILE 346 HD13 0.11 0.01 -0.19 -0.04 0.88 0.77 1r17A1 PRO 347 HA 0.07 -0.00 0.40 -0.51 4.44 4.40 1r17A1 PRO 347 HB2 0.07 0.04 -0.14 -0.04 2.28 2.21 1r17A1 PRO 347 HB3 0.06 0.13 -0.08 -0.04 2.02 2.09 1r17A1 PRO 347 HG2 0.18 0.02 -0.13 -0.04 2.03 2.05 1r17A1 PRO 347 HG3 0.07 -0.01 -0.18 -0.04 2.03 1.87 1r17A1 PRO 347 HD2 0.08 0.04 0.11 -0.04 3.68 3.87 1r17A1 PRO 347 HD3 0.05 0.17 0.15 -0.04 3.65 3.98 1r17A1 LYS 348 H 0.07 0.07 0.21 -0.55 8.42 8.21 1r17A1 LYS 348 HA 0.15 0.10 0.67 -0.75 4.32 4.49 1r17A1 LYS 348 HB2 0.03 -0.03 0.08 -0.04 1.87 1.91 1r17A1 LYS 348 HB3 0.04 0.03 0.05 -0.04 1.79 1.87 1r17A1 LYS 348 HG2 0.05 -0.01 0.11 -0.04 1.46 1.56 1r17A1 LYS 348 HG3 0.05 0.00 0.12 -0.04 1.46 1.58 1r17A1 LYS 348 HD2 0.03 0.00 0.03 -0.04 1.69 1.71 1r17A1 LYS 348 HD3 0.03 -0.02 0.01 -0.04 1.68 1.66 1r17A1 LYS 348 HE2 0.03 -0.00 0.01 -0.04 2.99 2.99 1r17A1 LYS 348 HE3 0.03 -0.01 0.02 -0.04 2.99 2.99 1r17A1 ILE 349 H 0.03 0.54 0.25 -0.55 8.25 8.52 1r17A1 ILE 349 HA -0.06 0.23 0.64 -0.75 4.18 4.23 1r17A1 ILE 349 HB -0.13 -0.16 0.08 -0.04 1.89 1.64 1r17A1 ILE 349 HG12 -0.24 0.02 -0.20 -0.04 1.49 1.04 1r17A1 ILE 349 HG13 -0.31 0.06 -0.19 -0.04 1.21 0.73 1r17A1 ILE 349 HG23 -0.16 -0.01 -0.42 -0.04 0.93 0.31 1r17A1 ILE 349 HD13 -0.52 -0.01 -0.22 -0.04 0.88 0.09 1r17A1 LYS 350 H -0.06 0.56 0.20 -0.55 8.42 8.56 1r17A1 LYS 350 HA -0.14 0.19 1.06 -0.75 4.32 4.68 1r17A1 LYS 350 HB2 -0.03 0.02 0.06 -0.04 1.87 1.88 1r17A1 LYS 350 HB3 -0.04 0.02 -0.14 -0.04 1.79 1.58 1r17A1 LYS 350 HG2 -0.03 -0.03 -0.27 -0.04 1.46 1.09 1r17A1 LYS 350 HG3 -0.02 -0.11 -0.45 -0.04 1.46 0.85 1r17A1 LYS 350 HD2 -0.00 0.10 -0.02 -0.04 1.69 1.73 1r17A1 LYS 350 HD3 0.01 -0.06 -0.04 -0.04 1.68 1.55 1r17A1 LYS 350 HE2 0.01 -0.05 0.01 -0.04 2.99 2.92 1r17A1 LYS 350 HE3 -0.01 0.05 0.02 -0.04 2.99 3.01 1r17A1 ASP 351 H -0.15 0.44 0.16 -0.55 8.40 8.30 1r17A1 ASP 351 HA -0.10 0.52 0.88 -0.75 4.63 5.17 1r17A1 ASP 351 HB2 -0.06 0.04 0.23 -0.04 2.71 2.88 1r17A1 ASP 351 HB3 -0.22 -0.00 -0.07 -0.04 2.70 2.37 1r17A1 ASN 352 H -0.03 0.23 0.26 -0.55 8.53 8.44 1r17A1 ASN 352 HA -0.02 0.18 0.49 -0.75 4.76 4.65 1r17A1 ASN 352 HB2 -0.01 -0.01 0.15 -0.04 2.88 2.97 1r17A1 ASN 352 HB3 -0.01 0.04 0.18 -0.04 2.79 2.95 1r17A1 ASN 352 HD21 -0.03 0.01 0.02 -0.04 7.03 6.99 1r17A1 ASN 352 HD22 -0.02 -0.00 0.05 -0.04 7.74 7.73 1r17A1 SER 353 H -0.01 -0.05 -0.42 -0.55 8.46 7.44 1r17A1 SER 353 HA 0.01 0.24 0.82 -0.75 4.49 4.81 1r17A1 SER 353 HB2 0.04 0.06 0.12 -0.04 3.95 4.13 1r17A1 SER 353 HB3 0.03 0.03 0.03 -0.04 3.93 3.97 1r17A1 GLY 354 H -0.01 0.36 -0.17 -0.55 8.43 8.07 1r17A1 GLY 354 HA2 -0.00 0.09 0.27 -0.51 4.01 3.86 1r17A1 GLY 354 HA3 0.01 0.20 0.73 -0.51 4.01 4.44 1r17A1 GLU 355 H 0.02 -0.04 -0.21 -0.55 8.60 7.83 1r17A1 GLU 355 HA 0.06 0.09 0.38 -0.75 4.29 4.07 1r17A1 GLU 355 HB2 0.14 -0.12 0.04 -0.04 2.09 2.11 1r17A1 GLU 355 HB3 0.25 0.07 -0.09 -0.04 1.99 2.19 1r17A1 GLU 355 HG2 0.12 0.06 -0.03 -0.04 2.34 2.45 1r17A1 GLU 355 HG3 0.09 -0.02 -0.06 -0.04 2.34 2.31 1r17A1 ILE 356 H 0.04 0.13 0.18 -0.55 8.25 8.05 1r17A1 ILE 356 HA -0.06 0.18 0.67 -0.75 4.18 4.21 1r17A1 ILE 356 HB 0.04 -0.06 0.14 -0.04 1.89 1.98 1r17A1 ILE 356 HG12 0.01 0.05 -0.02 -0.04 1.49 1.48 1r17A1 ILE 356 HG13 0.02 0.02 0.10 -0.04 1.21 1.31 1r17A1 ILE 356 HG23 0.02 -0.01 -0.19 -0.04 0.93 0.71 1r17A1 ILE 356 HD13 0.03 -0.00 0.01 -0.04 0.88 0.88 1r17A1 ILE 357 H -0.19 0.88 0.45 -0.55 8.25 8.84 1r17A1 ILE 357 HA -0.27 -0.00 0.61 -0.75 4.18 3.76 1r17A1 ILE 357 HB -0.21 0.09 -0.04 -0.04 1.89 1.69 1r17A1 ILE 357 HG12 -2.25 -0.04 -0.19 -0.04 1.49 -1.03 1r17A1 ILE 357 HG13 -0.75 0.06 -0.16 -0.04 1.21 0.32 1r17A1 ILE 357 HG23 0.03 -0.01 -0.21 -0.04 0.93 0.70 1r17A1 ILE 357 HD13 -0.36 -0.00 -0.32 -0.04 0.88 0.15 1r17A1 ALA 358 H -0.03 0.34 0.22 -0.55 8.40 8.38 1r17A1 ALA 358 HA 0.04 0.23 0.61 -0.75 4.34 4.47 1r17A1 ALA 358 HB3 -0.16 0.01 -0.27 -0.04 1.41 0.95 1r17A1 THR 359 H 0.06 0.55 0.29 -0.55 8.28 8.64 1r17A1 THR 359 HA 0.12 0.13 0.93 -0.75 4.39 4.82 1r17A1 THR 359 HB 0.02 0.07 0.06 -0.04 4.32 4.43 1r17A1 THR 359 HG23 0.04 -0.01 -0.11 -0.04 1.22 1.10 1r17A1 GLY 360 H -0.06 0.24 0.10 -0.55 8.43 8.17 1r17A1 GLY 360 HA2 -0.37 0.41 1.22 -0.51 4.01 4.76 1r17A1 GLY 360 HA3 -0.87 -0.01 0.20 -0.51 4.01 2.82 1r17A1 THR 361 H -0.20 0.48 0.38 -0.55 8.28 8.40 1r17A1 THR 361 HA -0.02 0.15 0.89 -0.75 4.39 4.65 1r17A1 THR 361 HB -0.03 0.02 0.09 -0.04 4.32 4.35 1r17A1 THR 361 HG23 -0.04 0.01 -0.12 -0.04 1.22 1.03 1r17A1 TYR 362 H 0.10 0.20 0.21 -0.55 8.29 8.25 1r17A1 TYR 362 HA -0.01 0.29 1.09 -0.75 4.56 5.18 1r17A1 TYR 362 HB2 0.13 -0.00 -0.12 -0.04 3.06 3.03 1r17A1 TYR 362 HB3 0.11 0.01 0.07 -0.04 2.98 3.13 1r17A1 TYR 362 HD2 0.09 0.01 -0.23 -0.04 7.15 6.98 1r17A1 TYR 362 HE2 0.11 0.03 -0.17 -0.04 6.85 6.78 1r17A1 ASP 363 H -0.56 0.72 0.27 -0.55 8.40 8.28 1r17A1 ASP 363 HA -0.25 0.14 0.90 -0.75 4.63 4.67 1r17A1 ASP 363 HB2 -0.16 0.08 0.03 -0.04 2.71 2.62 1r17A1 ASP 363 HB3 -0.24 -0.03 0.24 -0.04 2.70 2.63 1r17A1 ASN 364 H -0.21 0.25 0.16 -0.55 8.53 8.18 1r17A1 ASN 364 HA -0.20 0.12 0.48 -0.75 4.76 4.40 1r17A1 ASN 364 HB2 0.10 0.07 0.10 -0.04 2.88 3.11 1r17A1 ASN 364 HB3 0.17 0.05 0.12 -0.04 2.79 3.09 1r17A1 ASN 364 HD21 0.00 0.00 0.02 -0.04 7.03 7.01 1r17A1 ASN 364 HD22 0.05 0.03 0.02 -0.04 7.74 7.80 1r17A1 THR 365 H -0.12 0.03 -0.15 -0.55 8.28 7.50 1r17A1 THR 365 HA -0.04 0.15 0.45 -0.75 4.39 4.19 1r17A1 THR 365 HB -0.05 0.06 0.05 -0.04 4.32 4.34 1r17A1 THR 365 HG23 -0.04 -0.00 0.05 -0.04 1.22 1.18 1r17A1 ASN 366 H -0.14 0.05 -0.23 -0.55 8.53 7.67 1r17A1 ASN 366 HA -0.06 0.29 0.91 -0.75 4.76 5.14 1r17A1 ASN 366 HB2 -0.06 0.04 0.12 -0.04 2.88 2.94 1r17A1 ASN 366 HB3 -0.06 0.00 -0.09 -0.04 2.79 2.60 1r17A1 ASN 366 HD21 -0.07 -0.01 -0.05 -0.04 7.03 6.86 1r17A1 ASN 366 HD22 -0.05 0.03 -0.04 -0.04 7.74 7.64 1r17A1 LYS 367 H -0.12 0.15 -0.19 -0.55 8.42 7.71 1r17A1 LYS 367 HA 0.03 -0.01 0.32 -0.75 4.32 3.91 1r17A1 LYS 367 HB2 -0.02 0.04 -0.33 -0.04 1.87 1.51 1r17A1 LYS 367 HB3 0.03 -0.06 0.19 -0.04 1.79 1.90 1r17A1 LYS 367 HG2 0.02 0.17 -0.01 -0.04 1.46 1.60 1r17A1 LYS 367 HG3 0.20 -0.09 0.07 -0.04 1.46 1.60 1r17A1 LYS 367 HD2 0.03 0.04 0.01 -0.04 1.69 1.73 1r17A1 LYS 367 HD3 -0.00 -0.03 -0.07 -0.04 1.68 1.54 1r17A1 LYS 367 HE2 0.13 -0.11 0.08 -0.04 2.99 3.04 1r17A1 LYS 367 HE3 0.04 -0.02 0.05 -0.04 2.99 3.01 1r17A1 GLN 368 H -0.26 0.22 -0.05 -0.55 8.47 7.83 1r17A1 GLN 368 HA 0.02 0.29 1.24 -0.75 4.36 5.16 1r17A1 GLN 368 HB2 -0.05 0.16 -0.14 -0.04 2.15 2.07 1r17A1 GLN 368 HB3 -0.09 -0.14 0.00 -0.04 2.02 1.75 1r17A1 GLN 368 HG2 -0.03 0.00 -0.30 -0.04 2.40 2.03 1r17A1 GLN 368 HG3 -0.01 0.08 -0.02 -0.04 2.39 2.40 1r17A1 GLN 368 HE21 -0.03 -0.01 -0.08 -0.04 6.97 6.81 1r17A1 GLN 368 HE22 -0.05 -0.04 -0.12 -0.04 7.69 7.44 1r17A1 ILE 369 H 0.07 0.88 0.46 -0.55 8.25 9.11 1r17A1 ILE 369 HA 0.04 0.28 1.06 -0.75 4.18 4.81 1r17A1 ILE 369 HB 0.09 -0.02 0.13 -0.04 1.89 2.04 1r17A1 ILE 369 HG12 0.23 -0.02 -0.15 -0.04 1.49 1.52 1r17A1 ILE 369 HG13 0.29 -0.03 -0.18 -0.04 1.21 1.25 1r17A1 ILE 369 HG23 -0.25 -0.01 -0.25 -0.04 0.93 0.38 1r17A1 ILE 369 HD13 0.12 0.00 -0.13 -0.04 0.88 0.83 1r17A1 THR 370 H -0.10 0.56 0.36 -0.55 8.28 8.55 1r17A1 THR 370 HA -0.03 0.25 1.16 -0.75 4.39 5.03 1r17A1 THR 370 HB -0.06 -0.05 0.14 -0.04 4.32 4.30 1r17A1 THR 370 HG23 -0.02 0.01 -0.16 -0.04 1.22 1.00 1r17A1 TYR 371 H 0.05 0.59 0.28 -0.55 8.29 8.65 1r17A1 TYR 371 HA -0.10 0.29 0.98 -0.75 4.56 4.97 1r17A1 TYR 371 HB2 -0.20 -0.03 -0.03 -0.04 3.06 2.76 1r17A1 TYR 371 HB3 -0.36 -0.01 -0.23 -0.04 2.98 2.34 1r17A1 TYR 371 HD2 -0.07 -0.03 -0.45 -0.04 7.15 6.56 1r17A1 TYR 371 HE2 0.01 0.08 -0.18 -0.04 6.85 6.72 1r17A1 THR 372 H -0.02 0.69 0.33 -0.55 8.28 8.74 1r17A1 THR 372 HA -0.06 0.31 1.01 -0.75 4.39 4.89 1r17A1 THR 372 HB 0.00 -0.08 0.15 -0.04 4.32 4.35 1r17A1 THR 372 HG23 0.05 0.07 -0.12 -0.04 1.22 1.18 1r17A1 PHE 373 H 0.09 0.66 0.19 -0.55 8.34 8.72 1r17A1 PHE 373 HA 0.08 0.14 0.69 -0.75 4.62 4.78 1r17A1 PHE 373 HB2 0.07 0.04 0.08 -0.04 3.15 3.30 1r17A1 PHE 373 HB3 0.09 0.01 0.01 -0.04 3.06 3.14 1r17A1 PHE 373 HD2 0.06 0.10 -0.19 -0.04 7.28 7.21 1r17A1 PHE 373 HE2 0.07 -0.04 -0.28 -0.04 7.38 7.09 1r17A1 PHE 373 HZ 0.08 -0.03 -0.21 -0.04 7.32 7.12 1r17A1 THR 374 H 0.24 0.53 0.27 -0.55 8.28 8.78 1r17A1 THR 374 HA 0.13 0.19 0.72 -0.75 4.39 4.67 1r17A1 THR 374 HB 0.12 -0.11 0.19 -0.04 4.32 4.49 1r17A1 THR 374 HG23 0.08 0.03 -0.18 -0.04 1.22 1.11 1r17A1 ASP 375 H 0.12 0.21 0.16 -0.55 8.40 8.35 1r17A1 ASP 375 HA 0.10 0.08 0.40 -0.75 4.63 4.46 1r17A1 ASP 375 HB2 0.10 0.01 0.09 -0.04 2.71 2.86 1r17A1 ASP 375 HB3 0.07 0.06 0.10 -0.04 2.70 2.89 1r17A1 TYR 376 H 0.28 0.04 -0.65 -0.55 8.29 7.41 1r17A1 TYR 376 HA 0.22 0.06 0.37 -0.75 4.56 4.45 1r17A1 TYR 376 HB2 0.09 0.11 0.04 -0.04 3.06 3.26 1r17A1 TYR 376 HB3 0.11 0.05 0.08 -0.04 2.98 3.18 1r17A1 TYR 376 HD2 0.02 0.04 -0.31 -0.04 7.15 6.86 1r17A1 TYR 376 HE2 -0.29 -0.02 -0.16 -0.04 6.85 6.34 1r17A1 VAL 377 H 0.25 0.38 -0.19 -0.55 8.24 8.14 1r17A1 VAL 377 HA 0.17 0.08 0.40 -0.75 4.13 4.03 1r17A1 VAL 377 HB -0.07 0.21 -0.04 -0.04 2.12 2.18 1r17A1 VAL 377 HG13 -0.04 -0.03 -0.08 -0.04 0.97 0.78 1r17A1 VAL 377 HG23 0.06 0.08 -0.39 -0.04 0.95 0.66 1r17A1 ASP 378 H 0.08 0.27 -0.52 -0.55 8.40 7.68 1r17A1 ASP 378 HA -0.00 0.26 0.80 -0.75 4.63 4.93 1r17A1 ASP 378 HB2 0.03 0.07 0.12 -0.04 2.71 2.88 1r17A1 ASP 378 HB3 0.00 -0.01 0.17 -0.04 2.70 2.82 1r17A1 LYS 379 H -0.02 0.25 -0.20 -0.55 8.42 7.91 1r17A1 LYS 379 HA -0.17 0.17 0.97 -0.75 4.32 4.54 1r17A1 TYR 380 H -0.02 0.41 0.21 -0.55 8.29 8.34 1r17A1 TYR 380 HA -0.13 0.30 0.98 -0.75 4.56 4.95 1r17A1 TYR 380 HB2 -0.36 -0.03 -0.03 -0.04 3.06 2.60 1r17A1 TYR 380 HB3 -0.14 -0.09 -0.09 -0.04 2.98 2.62 1r17A1 TYR 380 HD2 -0.56 0.11 -0.28 -0.04 7.15 6.38 1r17A1 TYR 380 HE2 -0.22 -0.02 -0.07 -0.04 6.85 6.50 1r17A1 GLU 381 H 0.07 0.57 0.35 -0.55 8.60 9.04 1r17A1 GLU 381 HA 0.03 0.24 0.90 -0.75 4.29 4.71 1r17A1 GLU 381 HB2 0.00 -0.14 0.19 -0.04 2.09 2.10 1r17A1 GLU 381 HB3 -0.01 0.12 -0.00 -0.04 1.99 2.06 1r17A1 GLU 381 HG2 -0.01 0.18 0.06 -0.04 2.34 2.54 1r17A1 GLU 381 HG3 0.01 -0.08 -0.11 -0.04 2.34 2.13 1r17A1 ASN 382 H 0.01 0.15 0.20 -0.55 8.53 8.35 1r17A1 ASN 382 HA 0.01 0.04 0.37 -0.75 4.76 4.43 1r17A1 ASN 382 HB2 0.02 0.05 -0.10 -0.04 2.88 2.82 1r17A1 ASN 382 HB3 0.01 0.02 0.22 -0.04 2.79 2.99 1r17A1 ASN 382 HD21 0.00 0.02 -0.02 -0.04 7.03 6.99 1r17A1 ASN 382 HD22 0.01 0.01 -0.15 -0.04 7.74 7.57 1r17A1 ILE 383 H 0.03 0.09 -0.21 -0.55 8.25 7.62 1r17A1 ILE 383 HA 0.05 0.31 0.67 -0.75 4.18 4.45 1r17A1 ILE 383 HB 0.04 0.04 0.03 -0.04 1.89 1.96 1r17A1 ILE 383 HG12 0.26 -0.08 -0.20 -0.04 1.49 1.43 1r17A1 ILE 383 HG13 0.11 -0.06 -0.36 -0.04 1.21 0.86 1r17A1 ILE 383 HG23 0.06 -0.03 -0.26 -0.04 0.93 0.65 1r17A1 ILE 383 HD13 0.22 0.03 -0.16 -0.04 0.88 0.92 1r17A1 LYS 384 H -0.03 0.49 0.45 -0.55 8.42 8.77 1r17A1 LYS 384 HA -0.10 0.19 1.01 -0.75 4.32 4.67 1r17A1 LYS 384 HB2 -0.07 -0.03 0.08 -0.04 1.87 1.80 1r17A1 LYS 384 HB3 -0.10 0.01 0.11 -0.04 1.79 1.76 1r17A1 LYS 384 HG2 -0.02 -0.04 -0.05 -0.04 1.46 1.31 1r17A1 LYS 384 HG3 -0.02 0.09 -0.45 -0.04 1.46 1.05 1r17A1 LYS 384 HD2 -0.03 -0.01 -0.03 -0.04 1.69 1.57 1r17A1 LYS 384 HD3 -0.03 -0.04 -0.06 -0.04 1.68 1.52 1r17A1 LYS 384 HE2 -0.00 0.11 -0.04 -0.04 2.99 3.01 1r17A1 LYS 384 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.87 1r17A1 ALA 385 H -0.52 0.60 0.41 -0.55 8.40 8.35 1r17A1 ALA 385 HA -0.25 0.17 0.95 -0.75 4.34 4.45 1r17A1 ALA 385 HB3 -0.63 -0.01 -0.11 -0.04 1.41 0.61 1r17A1 HIS 386 H -0.15 0.83 0.44 -0.55 8.41 8.98 1r17A1 HIS 386 HA -0.22 0.34 1.18 -0.75 4.63 5.19 1r17A1 HIS 386 HB2 -0.14 -0.03 -0.06 -0.04 3.26 2.99 1r17A1 HIS 386 HB3 -0.12 -0.06 0.07 -0.04 3.20 3.05 1r17A1 HIS 386 HD2 -0.08 -0.09 -0.40 -0.04 6.97 6.36 1r17A1 HIS 386 HE1 -0.08 -0.06 -0.15 -0.04 7.75 7.41 1r17A1 LEU 387 H -0.59 0.65 0.40 -0.55 8.37 8.29 1r17A1 LEU 387 HA -0.14 0.28 1.14 -0.75 4.35 4.88 1r17A1 LEU 387 HB2 -0.19 -0.03 0.09 -0.04 1.64 1.46 1r17A1 LEU 387 HB3 -0.06 0.03 0.01 -0.04 1.64 1.58 1r17A1 LEU 387 HG 0.06 -0.05 -0.21 -0.04 1.64 1.40 1r17A1 LEU 387 HD13 0.09 -0.01 -0.14 -0.04 0.93 0.84 1r17A1 LEU 387 HD23 -0.13 0.02 -0.13 -0.04 0.89 0.60 1r17A1 LYS 388 H -0.06 0.63 0.26 -0.55 8.42 8.69 1r17A1 LYS 388 HA -0.12 0.21 0.85 -0.75 4.32 4.50 1r17A1 LYS 388 HB2 0.14 -0.01 -0.07 -0.04 1.87 1.89 1r17A1 LYS 388 HB3 0.03 -0.07 0.20 -0.04 1.79 1.91 1r17A1 LYS 388 HG2 -0.01 0.01 -0.18 -0.04 1.46 1.24 1r17A1 LYS 388 HG3 0.02 0.01 -0.09 -0.04 1.46 1.36 1r17A1 LYS 388 HD2 0.02 -0.02 -0.06 -0.04 1.69 1.59 1r17A1 LYS 388 HD3 0.01 0.01 -0.09 -0.04 1.68 1.56 1r17A1 LYS 388 HE2 0.09 -0.01 -0.09 -0.04 2.99 2.93 1r17A1 LYS 388 HE3 0.01 -0.00 -0.08 -0.04 2.99 2.88 1r17A1 LEU 389 H -0.06 0.76 0.22 -0.55 8.37 8.75 1r17A1 LEU 389 HA 0.00 0.07 1.11 -0.75 4.35 4.77 1r17A1 LEU 389 HB2 0.15 -0.01 0.12 -0.04 1.64 1.85 1r17A1 LEU 389 HB3 0.07 0.09 0.02 -0.04 1.64 1.77 1r17A1 LEU 389 HG 0.01 -0.06 -0.19 -0.04 1.64 1.36 1r17A1 LEU 389 HD13 0.22 0.00 -0.11 -0.04 0.93 1.00 1r17A1 LEU 389 HD23 0.08 0.01 -0.09 -0.04 0.89 0.85 1r17A1 THR 390 H -0.05 0.10 0.13 -0.55 8.28 7.92 1r17A1 THR 390 HA -0.13 0.15 0.71 -0.75 4.39 4.36 1r17A1 THR 390 HB -0.09 0.13 0.01 -0.04 4.32 4.33 1r17A1 THR 390 HG23 -0.08 -0.00 -0.26 -0.04 1.22 0.84 1r17A1 SER 391 H -0.33 0.23 0.31 -0.55 8.46 8.11 1r17A1 SER 391 HA -0.14 0.23 0.57 -0.75 4.49 4.39 1r17A1 SER 391 HB2 0.02 -0.01 -0.04 -0.04 3.95 3.88 1r17A1 SER 391 HB3 0.04 0.09 -0.23 -0.04 3.93 3.79 1r17A1 TYR 392 H 0.06 0.75 0.25 -0.55 8.29 8.81 1r17A1 TYR 392 HA -0.01 0.14 0.91 -0.75 4.56 4.84 1r17A1 TYR 392 HB2 0.00 -0.03 -0.11 -0.04 3.06 2.88 1r17A1 TYR 392 HB3 0.02 0.05 0.06 -0.04 2.98 3.08 1r17A1 TYR 392 HD2 -0.03 0.08 -0.19 -0.04 7.15 6.97 1r17A1 TYR 392 HE2 -0.04 0.16 -0.11 -0.04 6.85 6.83 1r17A1 ILE 393 H 0.16 0.14 0.12 -0.55 8.25 8.12 1r17A1 ILE 393 HA 0.06 0.13 0.48 -0.75 4.18 4.10 1r17A1 ILE 393 HB 0.11 -0.04 0.07 -0.04 1.89 1.99 1r17A1 ILE 393 HG12 0.03 -0.02 0.05 -0.04 1.49 1.51 1r17A1 ILE 393 HG13 -0.04 -0.01 0.01 -0.04 1.21 1.13 1r17A1 ILE 393 HG23 0.08 0.02 -0.24 -0.04 0.93 0.74 1r17A1 ILE 393 HD13 0.00 0.01 -0.09 -0.04 0.88 0.76 1r17A1 ASP 394 H 0.05 0.83 0.26 -0.55 8.40 8.99 1r17A1 ASP 394 HA 0.10 0.09 0.51 -0.75 4.63 4.57 1r17A1 ASP 394 HB2 0.04 0.04 -0.46 -0.04 2.71 2.29 1r17A1 ASP 394 HB3 0.02 0.02 -0.12 -0.04 2.70 2.57 1r17A1 LYS 395 H 0.16 0.29 0.07 -0.55 8.42 8.38 1r17A1 LYS 395 HA 0.17 0.14 0.20 -0.75 4.32 4.07 1r17A1 LYS 395 HB2 0.32 0.00 0.00 -0.04 1.87 2.15 1r17A1 LYS 395 HB3 0.21 -0.00 -0.09 -0.04 1.79 1.87 1r17A1 LYS 395 HG2 0.14 -0.00 -0.04 -0.04 1.46 1.52 1r17A1 LYS 395 HG3 0.16 0.04 0.00 -0.04 1.46 1.62 1r17A1 LYS 395 HD2 0.08 -0.01 -0.07 -0.04 1.69 1.65 1r17A1 LYS 395 HD3 0.03 0.05 -0.13 -0.04 1.68 1.59 1r17A1 LYS 395 HE2 0.16 0.08 -0.03 -0.04 2.99 3.16 1r17A1 LYS 395 HE3 0.19 -0.06 -0.03 -0.04 2.99 3.05 1r17A1 SER 396 H -0.11 0.08 -0.38 -0.55 8.46 7.50 1r17A1 SER 396 HA -0.52 0.09 0.37 -0.75 4.49 3.67 1r17A1 SER 396 HB2 -0.65 0.01 0.02 -0.04 3.95 3.29 1r17A1 SER 396 HB3 -1.53 -0.02 0.00 -0.04 3.93 2.34 1r17A1 LYS 397 H -0.05 0.31 -0.32 -0.55 8.42 7.81 1r17A1 LYS 397 HA -0.05 0.13 0.71 -0.75 4.32 4.36 1r17A1 LYS 397 HB2 -0.01 0.08 0.09 -0.04 1.87 1.99 1r17A1 LYS 397 HB3 -0.02 -0.05 0.09 -0.04 1.79 1.77 1r17A1 LYS 397 HG2 -0.05 -0.13 -0.04 -0.04 1.46 1.20 1r17A1 LYS 397 HG3 -0.03 0.28 0.14 -0.04 1.46 1.81 1r17A1 LYS 397 HD2 -0.04 -0.02 0.01 -0.04 1.69 1.60 1r17A1 LYS 397 HD3 -0.07 0.02 -0.18 -0.04 1.68 1.41 1r17A1 LYS 397 HE2 -0.06 -0.07 -0.06 -0.04 2.99 2.75 1r17A1 LYS 397 HE3 -0.04 0.11 0.03 -0.04 2.99 3.05 1r17A1 VAL 398 H 0.04 0.23 -0.28 -0.55 8.24 7.68 1r17A1 VAL 398 HA 0.05 0.18 0.89 -0.75 4.13 4.50 1r17A1 VAL 398 HB 0.15 -0.04 0.06 -0.04 2.12 2.25 1r17A1 VAL 398 HG13 0.04 -0.01 -0.02 -0.04 0.97 0.95 1r17A1 VAL 398 HG23 0.02 0.02 -0.16 -0.04 0.95 0.79 1r17A1 PRO 399 HA 0.07 0.08 0.53 -0.51 4.44 4.61 1r17A1 PRO 399 HB2 0.05 -0.07 0.05 -0.04 2.28 2.27 1r17A1 PRO 399 HB3 0.05 0.09 0.07 -0.04 2.02 2.19 1r17A1 PRO 399 HG2 0.05 -0.02 0.02 -0.04 2.03 2.03 1r17A1 PRO 399 HG3 0.02 0.06 0.01 -0.04 2.03 2.08 1r17A1 PRO 399 HD2 0.04 0.17 0.02 -0.04 3.68 3.86 1r17A1 PRO 399 HD3 0.02 0.22 -0.37 -0.04 3.65 3.48 1r17A1 ASN 400 H 0.13 0.15 -0.23 -0.55 8.53 8.02 1r17A1 ASN 400 HA 0.15 0.06 0.99 -0.75 4.76 5.21 1r17A1 ASN 400 HB2 0.06 0.02 -0.02 -0.04 2.88 2.90 1r17A1 ASN 400 HB3 0.07 0.09 0.02 -0.04 2.79 2.92 1r17A1 ASN 400 HD21 0.03 0.01 -0.03 -0.04 7.03 7.00 1r17A1 ASN 400 HD22 0.03 0.03 -0.02 -0.04 7.74 7.74 1r17A1 ASN 401 H 0.16 0.09 0.16 -0.55 8.53 8.40 1r17A1 ASN 401 HA 0.04 0.03 0.46 -0.75 4.76 4.53 1r17A1 ASN 401 HB2 0.20 0.04 0.12 -0.04 2.88 3.21 1r17A1 ASN 401 HB3 0.09 0.03 0.09 -0.04 2.79 2.96 1r17A1 ASN 401 HD21 0.04 0.00 -0.00 -0.04 7.03 7.03 1r17A1 ASN 401 HD22 0.05 0.01 -0.05 -0.04 7.74 7.71 1r17A1 ASN 402 H -0.08 0.22 0.38 -0.55 8.53 8.50 1r17A1 ASN 402 HA -0.05 0.01 0.29 -0.75 4.76 4.26 1r17A1 ASN 402 HB2 0.01 0.16 -0.20 -0.04 2.88 2.81 1r17A1 ASN 402 HB3 -0.00 -0.03 0.21 -0.04 2.79 2.92 1r17A1 ASN 402 HD21 0.01 -0.00 -0.03 -0.04 7.03 6.97 1r17A1 ASN 402 HD22 0.01 0.02 -0.05 -0.04 7.74 7.69 1r17A1 THR 403 H -0.08 0.27 -0.02 -0.55 8.28 7.91 1r17A1 THR 403 HA -0.01 0.14 0.72 -0.75 4.39 4.48 1r17A1 THR 403 HB -0.04 -0.07 0.15 -0.04 4.32 4.32 1r17A1 THR 403 HG23 -0.01 -0.00 -0.16 -0.04 1.22 1.01 1r17A1 LYS 404 H -0.01 0.20 0.19 -0.55 8.42 8.25 1r17A1 LYS 404 HA -0.02 0.14 0.78 -0.75 4.32 4.46 1r17A1 LYS 404 HB2 -0.01 -0.02 0.14 -0.04 1.87 1.94 1r17A1 LYS 404 HB3 -0.01 0.00 -0.02 -0.04 1.79 1.72 1r17A1 LYS 404 HG2 -0.01 -0.01 -0.01 -0.04 1.46 1.39 1r17A1 LYS 404 HG3 -0.02 -0.01 -0.07 -0.04 1.46 1.32 1r17A1 LYS 404 HD2 -0.02 -0.07 -0.15 -0.04 1.69 1.42 1r17A1 LYS 404 HD3 -0.01 -0.01 0.11 -0.04 1.68 1.72 1r17A1 LYS 404 HE2 -0.01 -0.05 -0.00 -0.04 2.99 2.89 1r17A1 LYS 404 HE3 -0.01 -0.07 -0.07 -0.04 2.99 2.80 1r17A1 LEU 405 H -0.02 0.84 0.48 -0.55 8.37 9.13 1r17A1 LEU 405 HA -0.01 0.19 0.98 -0.75 4.35 4.75 1r17A1 LEU 405 HB2 -0.01 -0.02 0.04 -0.04 1.64 1.61 1r17A1 LEU 405 HB3 -0.01 -0.05 -0.10 -0.04 1.64 1.43 1r17A1 LEU 405 HG -0.02 0.07 -0.42 -0.04 1.64 1.23 1r17A1 LEU 405 HD13 -0.02 -0.02 -0.10 -0.04 0.93 0.75 1r17A1 LEU 405 HD23 -0.01 0.04 -0.08 -0.04 0.89 0.79 1r17A1 ASP 406 H -0.01 0.24 0.04 -0.55 8.40 8.12 1r17A1 ASP 406 HA 0.00 0.14 0.75 -0.75 4.63 4.76 1r17A1 ASP 406 HB2 -0.01 0.01 0.02 -0.04 2.71 2.70 1r17A1 ASP 406 HB3 -0.01 0.00 0.19 -0.04 2.70 2.85 1r17A1 VAL 407 H 0.02 0.51 0.04 -0.55 8.24 8.25 1r17A1 VAL 407 HA -0.02 0.03 0.59 -0.75 4.13 3.98 1r17A1 VAL 407 HB 0.13 -0.04 -0.08 -0.04 2.12 2.09 1r17A1 VAL 407 HG13 0.02 -0.01 -0.12 -0.04 0.97 0.82 1r17A1 VAL 407 HG23 0.09 0.09 -0.02 -0.04 0.95 1.07 1r17A1 GLU 408 H -0.09 0.11 0.20 -0.55 8.60 8.28 1r17A1 GLU 408 HA 0.04 0.36 1.09 -0.75 4.29 5.03 1r17A1 GLU 408 HB2 -0.02 0.02 -0.14 -0.04 2.09 1.90 1r17A1 GLU 408 HB3 -0.07 -0.06 0.08 -0.04 1.99 1.90 1r17A1 GLU 408 HG2 -0.05 0.05 -0.42 -0.04 2.34 1.89 1r17A1 GLU 408 HG3 -0.01 -0.01 -0.13 -0.04 2.34 2.15 1r17A1 TYR 409 H 0.07 0.55 0.30 -0.55 8.29 8.66 1r17A1 TYR 409 HA -0.28 0.23 0.80 -0.75 4.56 4.55 1r17A1 TYR 409 HB2 -0.82 -0.03 0.01 -0.04 3.06 2.17 1r17A1 TYR 409 HB3 -1.69 0.10 0.04 -0.04 2.98 1.39 1r17A1 TYR 409 HD2 -0.31 0.05 -0.21 -0.04 7.15 6.63 1r17A1 TYR 409 HE2 -0.08 0.04 -0.17 -0.04 6.85 6.59 1r17A1 LYS 410 H -0.10 0.62 0.33 -0.55 8.42 8.72 1r17A1 LYS 410 HA 0.08 0.20 1.04 -0.75 4.32 4.89 1r17A1 LYS 410 HB2 0.00 -0.11 -0.04 -0.04 1.87 1.68 1r17A1 LYS 410 HB3 0.02 0.20 -0.02 -0.04 1.79 1.96 1r17A1 LYS 410 HG2 -0.01 0.02 -0.26 -0.04 1.46 1.17 1r17A1 LYS 410 HG3 -0.06 -0.16 -0.73 -0.04 1.46 0.47 1r17A1 LYS 410 HD2 -0.04 -0.02 -0.19 -0.04 1.69 1.39 1r17A1 LYS 410 HD3 -0.04 -0.01 -0.14 -0.04 1.68 1.45 1r17A1 LYS 410 HE2 -0.00 0.05 -0.14 -0.04 2.99 2.86 1r17A1 LYS 410 HE3 -0.00 0.01 -0.20 -0.04 2.99 2.76 1r17A1 THR 411 H 0.10 0.67 0.17 -0.55 8.28 8.67 1r17A1 THR 411 HA 0.07 0.15 0.88 -0.75 4.39 4.73 1r17A1 THR 411 HB 0.08 -0.03 0.02 -0.04 4.32 4.34 1r17A1 THR 411 HG23 -0.23 -0.01 -0.14 -0.04 1.22 0.81 1r17A1 ALA 412 H -0.03 0.66 0.28 -0.55 8.40 8.76 1r17A1 ALA 412 HA -0.01 -0.12 0.47 -0.75 4.34 3.92 1r17A1 ALA 412 HB3 -0.06 0.10 0.18 -0.04 1.41 1.60 1r17A1 LEU 413 H 0.02 0.22 0.26 -0.55 8.37 8.32 1r17A1 LEU 413 HA 0.02 0.17 0.76 -0.75 4.35 4.55 1r17A1 LEU 413 HB2 0.03 0.06 0.11 -0.04 1.64 1.81 1r17A1 LEU 413 HB3 0.03 0.01 0.17 -0.04 1.64 1.80 1r17A1 LEU 413 HG 0.04 -0.11 -0.20 -0.04 1.64 1.34 1r17A1 LEU 413 HD13 0.06 0.00 -0.06 -0.04 0.93 0.89 1r17A1 LEU 413 HD23 0.02 0.03 -0.13 -0.04 0.89 0.77 1r17A1 SER 414 H 0.03 0.61 -0.06 -0.55 8.46 8.50 1r17A1 SER 414 HA 0.04 0.18 0.97 -0.75 4.49 4.92 1r17A1 SER 414 HB2 0.06 0.03 0.11 -0.04 3.95 4.11 1r17A1 SER 414 HB3 0.06 0.03 0.10 -0.04 3.93 4.08 1r17A1 SER 415 H 0.05 0.24 0.22 -0.55 8.46 8.42 1r17A1 SER 415 HA 0.07 0.22 0.89 -0.75 4.49 4.92 1r17A1 SER 415 HB2 0.01 0.03 0.02 -0.04 3.95 3.98 1r17A1 SER 415 HB3 0.02 0.02 -0.28 -0.04 3.93 3.65 1r17A1 VAL 416 H 0.04 0.59 0.33 -0.55 8.24 8.65 1r17A1 VAL 416 HA 0.05 0.10 0.68 -0.75 4.13 4.21 1r17A1 VAL 416 HB 0.11 0.04 -0.19 -0.04 2.12 2.03 1r17A1 VAL 416 HG13 0.13 0.01 -0.16 -0.04 0.97 0.91 1r17A1 VAL 416 HG23 0.05 0.03 -0.08 -0.04 0.95 0.91 1r17A1 ASN 417 H 0.03 0.19 0.18 -0.55 8.53 8.38 1r17A1 ASN 417 HA 0.04 0.40 1.13 -0.75 4.76 5.57 1r17A1 ASN 417 HB2 0.01 -0.04 0.00 -0.04 2.88 2.82 1r17A1 ASN 417 HB3 0.01 -0.02 -0.05 -0.04 2.79 2.70 1r17A1 ASN 417 HD21 -0.00 -0.02 -0.15 -0.04 7.03 6.82 1r17A1 ASN 417 HD22 0.00 0.03 -0.23 -0.04 7.74 7.50 1r17A1 LYS 418 H 0.03 0.52 0.19 -0.55 8.42 8.60 1r17A1 LYS 418 HA 0.01 0.06 0.61 -0.75 4.32 4.25 1r17A1 LYS 418 HB2 0.00 0.07 -0.18 -0.04 1.87 1.73 1r17A1 LYS 418 HB3 0.01 -0.06 -0.06 -0.04 1.79 1.64 1r17A1 LYS 418 HG2 -0.00 0.09 -0.26 -0.04 1.46 1.25 1r17A1 LYS 418 HG3 -0.00 0.00 0.10 -0.04 1.46 1.51 1r17A1 LYS 418 HD2 -0.03 0.02 -0.07 -0.04 1.69 1.57 1r17A1 LYS 418 HD3 -0.03 -0.09 -0.19 -0.04 1.68 1.34 1r17A1 LYS 418 HE2 -0.01 0.01 0.09 -0.04 2.99 3.03 1r17A1 LYS 418 HE3 -0.03 0.03 0.07 -0.04 2.99 3.02 1r17A1 THR 419 H 0.00 0.15 0.17 -0.55 8.28 8.05 1r17A1 THR 419 HA -0.00 0.29 1.00 -0.75 4.39 4.93 1r17A1 THR 419 HB -0.00 -0.03 0.17 -0.04 4.32 4.42 1r17A1 THR 419 HG23 -0.01 0.01 -0.11 -0.04 1.22 1.07 1r17A1 ILE 420 H -0.01 0.64 0.46 -0.55 8.25 8.79 1r17A1 ILE 420 HA -0.01 0.27 0.80 -0.75 4.18 4.49 1r17A1 ILE 420 HB -0.03 -0.03 -0.12 -0.04 1.89 1.67 1r17A1 ILE 420 HG12 -0.00 0.05 -0.06 -0.04 1.49 1.44 1r17A1 ILE 420 HG13 -0.02 -0.03 -0.14 -0.04 1.21 0.98 1r17A1 ILE 420 HG23 -0.01 -0.03 -0.35 -0.04 0.93 0.49 1r17A1 ILE 420 HD13 -0.00 -0.02 -0.19 -0.04 0.88 0.63 1r17A1 THR 421 H -0.03 0.63 0.40 -0.55 8.28 8.73 1r17A1 THR 421 HA -0.04 0.25 0.98 -0.75 4.39 4.82 1r17A1 THR 421 HB -0.03 0.01 0.09 -0.04 4.32 4.35 1r17A1 THR 421 HG23 -0.04 0.00 -0.35 -0.04 1.22 0.79 1r17A1 VAL 422 H -0.09 0.69 0.23 -0.55 8.24 8.53 1r17A1 VAL 422 HA -0.16 0.11 0.89 -0.75 4.13 4.22 1r17A1 VAL 422 HB -0.21 0.02 0.21 -0.04 2.12 2.10 1r17A1 VAL 422 HG13 -0.61 -0.01 -0.13 -0.04 0.97 0.18 1r17A1 VAL 422 HG23 -0.09 0.01 -0.01 -0.04 0.95 0.82 1r17A1 GLU 423 H -0.21 0.58 0.36 -0.55 8.60 8.78 1r17A1 GLU 423 HA -0.17 -0.03 1.05 -0.75 4.29 4.40 1r17A1 GLU 423 HB2 -0.06 0.02 -0.09 -0.04 2.09 1.92 1r17A1 GLU 423 HB3 -0.06 -0.03 0.03 -0.04 1.99 1.89 1r17A1 GLU 423 HG2 0.01 0.04 -0.30 -0.04 2.34 2.05 1r17A1 GLU 423 HG3 0.00 0.02 0.04 -0.04 2.34 2.36 1r17A1 TYR 424 H -0.01 0.12 0.19 -0.55 8.29 8.03 1r17A1 TYR 424 HA -0.22 0.03 0.88 -0.75 4.56 4.49 1r17A1 TYR 424 HB2 0.01 -0.06 -0.01 -0.04 3.06 2.96 1r17A1 TYR 424 HB3 0.08 0.22 0.04 -0.04 2.98 3.28 1r17A1 TYR 424 HD2 -0.64 -0.10 -0.27 -0.04 7.15 6.11 1r17A1 TYR 424 HE2 -0.12 0.04 -0.31 -0.04 6.85 6.42 1r17A1 GLN 425 H 0.93 0.12 0.13 -0.55 8.47 9.10 1r17A1 GLN 425 HA 0.20 0.06 0.46 -0.75 4.36 4.33 1r17A1 GLN 425 HB2 0.24 0.05 0.18 -0.04 2.15 2.57 1r17A1 GLN 425 HB3 0.27 -0.04 0.13 -0.04 2.02 2.34 1r17A1 GLN 425 HG2 0.21 -0.04 0.04 -0.04 2.40 2.58 1r17A1 GLN 425 HG3 0.06 0.04 -0.27 -0.04 2.39 2.17 1r17A1 GLN 425 HE21 -0.35 0.47 0.07 -0.04 6.97 7.12 1r17A1 GLN 425 HE22 -0.42 -0.07 -0.11 -0.04 7.69 7.05 1r17A1 LYS 426 H 0.16 0.14 0.21 -0.55 8.42 8.38 1r17A1 LYS 426 HA 0.10 0.20 0.85 -0.75 4.32 4.71 1r17A1 LYS 426 HB2 0.10 -0.03 0.06 -0.04 1.87 1.95 1r17A1 LYS 426 HB3 0.08 0.08 0.09 -0.04 1.79 2.00 1r17A1 LYS 426 HG2 0.09 -0.05 -0.14 -0.04 1.46 1.33 1r17A1 LYS 426 HG3 0.07 -0.02 -0.01 -0.04 1.46 1.45 1r17A1 LYS 426 HD2 0.07 0.00 0.01 -0.04 1.69 1.73 1r17A1 LYS 426 HD3 0.10 0.16 -0.11 -0.04 1.68 1.79 1r17A1 LYS 426 HE2 0.07 0.01 -0.06 -0.04 2.99 2.97 1r17A1 LYS 426 HE3 0.05 -0.03 -0.03 -0.04 2.99 2.95 1r17A1 PRO 427 HA 0.08 0.18 0.55 -0.51 4.44 4.74 1r17A1 PRO 427 HB2 0.03 -0.00 -0.10 -0.04 2.28 2.16 1r17A1 PRO 427 HB3 -0.00 -0.03 -0.11 -0.04 2.02 1.83 1r17A1 PRO 427 HG2 0.04 0.02 -0.03 -0.04 2.03 2.02 1r17A1 PRO 427 HG3 -0.01 0.02 -0.06 -0.04 2.03 1.94 1r17A1 PRO 427 HD2 0.06 0.08 0.18 -0.04 3.68 3.96 1r17A1 PRO 427 HD3 0.05 0.15 0.09 -0.04 3.65 3.89 1r17A1 ASN 428 H 0.24 0.63 0.42 -0.55 8.53 9.28 1r17A1 ASN 428 HA 0.11 0.10 0.83 -0.75 4.76 5.04 1r17A1 ASN 428 HB2 0.16 0.02 0.20 -0.04 2.88 3.22 1r17A1 ASN 428 HB3 0.21 -0.05 0.15 -0.04 2.79 3.05 1r17A1 ASN 428 HD21 0.00 -0.08 0.10 -0.04 7.03 7.01 1r17A1 ASN 428 HD22 0.04 0.48 0.25 -0.04 7.74 8.46 1r17A1 GLU 429 H 0.08 0.22 0.20 -0.55 8.60 8.56 1r17A1 GLU 429 HA 0.10 0.29 1.01 -0.75 4.29 4.93 1r17A1 GLU 429 HB2 0.21 0.14 -0.04 -0.04 2.09 2.35 1r17A1 GLU 429 HB3 0.14 -0.07 -0.21 -0.04 1.99 1.81 1r17A1 GLU 429 HG2 0.10 -0.01 0.02 -0.04 2.34 2.40 1r17A1 GLU 429 HG3 0.10 -0.04 -0.14 -0.04 2.34 2.21 1r17A1 ASN 430 H 0.09 0.80 -0.02 -0.55 8.53 8.86 1r17A1 ASN 430 HA 0.04 0.06 0.66 -0.75 4.76 4.76 1r17A1 ASN 430 HB2 0.05 0.06 -0.17 -0.04 2.88 2.78 1r17A1 ASN 430 HB3 0.06 -0.08 -0.06 -0.04 2.79 2.66 1r17A1 ASN 430 HD21 0.02 -0.05 0.09 -0.04 7.03 7.05 1r17A1 ASN 430 HD22 0.04 0.37 0.18 -0.04 7.74 8.29 1r17A1 ARG 431 H 0.01 0.16 0.04 -0.55 8.46 8.11 1r17A1 ARG 431 HA -0.06 0.06 0.30 -0.75 4.34 3.88 1r17A1 ARG 431 HB2 0.02 0.26 0.01 -0.04 1.90 2.14 1r17A1 ARG 431 HB3 -0.01 -0.15 0.25 -0.04 1.80 1.84 1r17A1 ARG 431 HG2 -0.01 -0.02 -0.10 -0.04 1.67 1.51 1r17A1 ARG 431 HG3 -0.00 0.01 -0.06 -0.04 1.67 1.59 1r17A1 ARG 431 HD2 -0.03 0.01 0.04 -0.04 3.22 3.19 1r17A1 ARG 431 HD3 -0.03 0.01 0.04 -0.04 3.22 3.19 1r17A1 THR 432 H -0.00 0.11 0.13 -0.55 8.28 7.97 1r17A1 THR 432 HA 0.00 0.12 0.36 -0.75 4.39 4.12 1r17A1 THR 432 HB 0.09 -0.03 -0.16 -0.04 4.32 4.17 1r17A1 THR 432 HG23 -0.03 0.03 -0.03 -0.04 1.22 1.14 1r17A1 ALA 433 H 0.07 0.32 -0.26 -0.55 8.40 7.99 1r17A1 ALA 433 HA 0.06 0.04 0.44 -0.75 4.34 4.13 1r17A1 ALA 433 HB3 0.06 0.03 -0.08 -0.04 1.41 1.38 1r17A1 ASN 434 H 0.04 0.21 0.18 -0.55 8.53 8.41 1r17A1 ASN 434 HA 0.07 0.40 0.78 -0.75 4.76 5.25 1r17A1 ASN 434 HB2 0.02 0.02 -0.08 -0.04 2.88 2.79 1r17A1 ASN 434 HB3 0.17 0.11 -0.34 -0.04 2.79 2.69 1r17A1 ASN 434 HD21 -0.03 -0.10 -0.00 -0.04 7.03 6.87 1r17A1 ASN 434 HD22 0.16 0.32 -0.14 -0.04 7.74 8.04 1r17A1 LEU 435 H 0.04 0.61 0.34 -0.55 8.37 8.81 1r17A1 LEU 435 HA -0.05 0.16 0.68 -0.75 4.35 4.39 1r17A1 LEU 435 HB2 -0.07 0.16 0.23 -0.04 1.64 1.91 1r17A1 LEU 435 HB3 -0.03 -0.07 -0.27 -0.04 1.64 1.23 1r17A1 LEU 435 HG -0.06 0.00 -0.49 -0.04 1.64 1.05 1r17A1 LEU 435 HD13 -0.00 0.00 -0.23 -0.04 0.93 0.66 1r17A1 LEU 435 HD23 0.10 -0.00 -0.28 -0.04 0.89 0.66 1r17A1 GLN 436 H -0.21 0.57 0.39 -0.55 8.47 8.66 1r17A1 GLN 436 HA -1.83 0.08 0.48 -0.75 4.36 2.33 1r17A1 GLN 436 HB2 -0.74 0.05 0.04 -0.04 2.15 1.46 1r17A1 GLN 436 HB3 -0.40 0.07 -0.04 -0.04 2.02 1.62 1r17A1 GLN 436 HG2 -0.07 -0.08 -0.17 -0.04 2.40 2.04 1r17A1 GLN 436 HG3 -0.34 -0.03 -0.17 -0.04 2.39 1.81 1r17A1 GLN 436 HE21 0.01 0.13 -0.14 -0.04 6.97 6.93 1r17A1 GLN 436 HE22 -0.32 -0.02 -0.18 -0.04 7.69 7.13 1r17A1 SER 437 H -1.04 0.32 0.22 -0.55 8.46 7.41 1r17A1 SER 437 HA -0.39 0.27 0.83 -0.75 4.49 4.45 1r17A1 SER 437 HB2 -0.19 0.01 -0.08 -0.04 3.95 3.64 1r17A1 SER 437 HB3 -0.20 -0.00 -0.21 -0.04 3.93 3.48 1r17A1 MET 438 H -0.25 0.56 0.31 -0.55 8.47 8.54 1r17A1 MET 438 HA -0.23 0.05 0.69 -0.75 4.52 4.28 1r17A1 MET 438 HB2 -0.43 0.03 -0.14 -0.04 2.15 1.57 1r17A1 MET 438 HB3 -0.27 0.13 0.05 -0.04 2.03 1.91 1r17A1 MET 438 HG2 -0.14 0.03 0.01 -0.04 2.63 2.49 1r17A1 MET 438 HG3 -0.05 0.28 -0.11 -0.04 2.56 2.64 1r17A1 MET 438 HE3 -0.30 0.02 0.20 -0.04 2.10 1.98 1r17A1 PHE 439 H -0.05 0.14 0.18 -0.55 8.34 8.05 1r17A1 PHE 439 HA -0.03 0.18 0.85 -0.75 4.62 4.86 1r17A1 PHE 439 HB2 -0.03 0.00 0.13 -0.04 3.15 3.21 1r17A1 PHE 439 HB3 -0.02 -0.01 0.04 -0.04 3.06 3.03 1r17A1 PHE 439 HD2 -0.01 0.10 -0.27 -0.04 7.28 7.06 1r17A1 PHE 439 HE2 0.01 0.10 -0.28 -0.04 7.38 7.17 1r17A1 PHE 439 HZ 0.02 -0.04 -0.29 -0.04 7.32 6.97 1r17A1 THR 440 H 0.13 0.62 0.38 -0.55 8.28 8.85 1r17A1 THR 440 HA 0.02 0.23 0.93 -0.75 4.39 4.82 1r17A1 THR 440 HB -0.05 -0.03 0.10 -0.04 4.32 4.30 1r17A1 THR 440 HG23 -0.06 0.00 -0.14 -0.04 1.22 0.98 1r17A1 ASN 441 H 0.03 0.22 0.27 -0.55 8.53 8.50 1r17A1 ASN 441 HA -0.01 0.26 0.53 -0.75 4.76 4.79 1r17A1 ASN 441 HB2 0.00 0.19 -0.02 -0.04 2.88 3.01 1r17A1 ASN 441 HB3 0.00 -0.14 -0.07 -0.04 2.79 2.54 1r17A1 ASN 441 HD21 -0.00 -0.03 -0.30 -0.04 7.03 6.65 1r17A1 ASN 441 HD22 -0.00 -0.09 -0.39 -0.04 7.74 7.21 1r17A1 ILE 442 H -0.02 0.53 0.24 -0.55 8.25 8.45 1r17A1 ILE 442 HA -0.03 0.24 0.84 -0.75 4.18 4.47 1r17A1 ILE 442 HB -0.14 0.02 -0.01 -0.04 1.89 1.71 1r17A1 ILE 442 HG12 0.03 -0.13 -0.28 -0.04 1.49 1.07 1r17A1 ILE 442 HG13 0.06 0.19 0.05 -0.04 1.21 1.47 1r17A1 ILE 442 HG23 -0.10 -0.02 -0.06 -0.04 0.93 0.70 1r17A1 ILE 442 HD13 -0.21 0.00 -0.07 -0.04 0.88 0.56 1r17A1 ASP 443 H 0.06 0.86 0.21 -0.55 8.40 8.98 1r17A1 ASP 443 HA -0.01 0.15 0.90 -0.75 4.63 4.91 1r17A1 ASP 443 HB2 -0.01 0.10 -0.02 -0.04 2.71 2.74 1r17A1 ASP 443 HB3 -0.01 -0.06 0.19 -0.04 2.70 2.77 1r17A1 THR 444 H -0.00 0.25 0.05 -0.55 8.28 8.03 1r17A1 THR 444 HA 0.17 0.14 0.48 -0.75 4.39 4.42 1r17A1 THR 444 HB 0.15 0.09 0.08 -0.04 4.32 4.60 1r17A1 THR 444 HG23 -0.01 0.02 -0.03 -0.04 1.22 1.16 1r17A1 LYS 445 H -0.09 -0.01 -0.18 -0.55 8.42 7.58 1r17A1 LYS 445 HA -0.17 0.18 0.55 -0.75 4.32 4.12 1r17A1 LYS 445 HB2 -0.06 0.00 0.08 -0.04 1.87 1.85 1r17A1 LYS 445 HB3 -0.08 -0.08 0.09 -0.04 1.79 1.68 1r17A1 LYS 445 HG2 -0.07 0.04 -0.25 -0.04 1.46 1.14 1r17A1 LYS 445 HG3 -0.06 0.04 0.03 -0.04 1.46 1.43 1r17A1 LYS 445 HD2 -0.03 0.02 -0.02 -0.04 1.69 1.63 1r17A1 LYS 445 HD3 -0.03 -0.02 0.00 -0.04 1.68 1.59 1r17A1 LYS 445 HE2 -0.03 -0.04 -0.02 -0.04 2.99 2.85 1r17A1 LYS 445 HE3 -0.03 0.02 -0.06 -0.04 2.99 2.88 1r17A1 ASN 446 H -0.14 -0.03 -0.13 -0.55 8.53 7.68 1r17A1 ASN 446 HA -0.10 0.22 0.68 -0.75 4.76 4.81 1r17A1 ASN 446 HB2 -0.06 -0.06 0.01 -0.04 2.88 2.73 1r17A1 ASN 446 HB3 -0.04 0.05 0.07 -0.04 2.79 2.83 1r17A1 ASN 446 HD21 -0.03 0.03 -0.04 -0.04 7.03 6.95 1r17A1 ASN 446 HD22 -0.04 -0.03 -0.01 -0.04 7.74 7.62 1r17A1 HIS 447 H -0.43 0.05 -0.45 -0.55 8.41 7.04 1r17A1 HIS 447 HA -0.55 0.03 0.33 -0.75 4.63 3.68 1r17A1 HIS 447 HB2 -0.35 0.11 0.09 -0.04 3.26 3.07 1r17A1 HIS 447 HB3 -0.97 0.07 0.18 -0.04 3.20 2.44 1r17A1 HIS 447 HD2 -0.11 -0.02 -0.18 -0.04 6.97 6.62 1r17A1 HIS 447 HE1 0.00 0.00 0.08 -0.04 7.75 7.79 1r17A1 THR 448 H 0.01 0.28 0.14 -0.55 8.28 8.16 1r17A1 THR 448 HA 0.04 0.28 1.13 -0.75 4.39 5.09 1r17A1 THR 448 HB 0.02 0.08 -0.01 -0.04 4.32 4.37 1r17A1 THR 448 HG23 -0.03 0.01 -0.32 -0.04 1.22 0.84 1r17A1 VAL 449 H 0.06 0.71 0.37 -0.55 8.24 8.83 1r17A1 VAL 449 HA -0.07 0.17 0.96 -0.75 4.13 4.44 1r17A1 VAL 449 HB -0.63 0.03 0.04 -0.04 2.12 1.51 1r17A1 VAL 449 HG13 -0.30 -0.01 -0.11 -0.04 0.97 0.51 1r17A1 VAL 449 HG23 -0.07 -0.00 -0.14 -0.04 0.95 0.70 1r17A1 GLU 450 H -0.04 0.61 0.35 -0.55 8.60 8.97 1r17A1 GLU 450 HA 0.06 0.41 1.15 -0.75 4.29 5.16 1r17A1 GLU 450 HB2 0.02 -0.01 -0.09 -0.04 2.09 1.96 1r17A1 GLU 450 HB3 0.02 -0.10 0.08 -0.04 1.99 1.96 1r17A1 GLU 450 HG2 0.05 -0.02 -0.30 -0.04 2.34 2.03 1r17A1 GLU 450 HG3 0.02 0.04 -0.11 -0.04 2.34 2.26 1r17A1 GLN 451 H 0.12 0.66 0.35 -0.55 8.47 9.05 1r17A1 GLN 451 HA 0.19 0.22 1.09 -0.75 4.36 5.11 1r17A1 GLN 451 HB2 0.37 -0.03 -0.17 -0.04 2.15 2.29 1r17A1 GLN 451 HB3 0.12 -0.03 0.04 -0.04 2.02 2.11 1r17A1 GLN 451 HG2 -0.05 0.03 -0.41 -0.04 2.40 1.92 1r17A1 GLN 451 HG3 -0.18 0.00 -0.27 -0.04 2.39 1.90 1r17A1 GLN 451 HE21 -0.17 0.09 -0.28 -0.04 6.97 6.57 1r17A1 GLN 451 HE22 -0.47 -0.03 -0.23 -0.04 7.69 6.92 1r17A1 THR 452 H -0.03 0.79 0.35 -0.55 8.28 8.84 1r17A1 THR 452 HA 0.03 0.16 0.94 -0.75 4.39 4.77 1r17A1 THR 452 HB -0.14 0.22 0.22 -0.04 4.32 4.58 1r17A1 THR 452 HG23 -0.01 -0.05 -0.21 -0.04 1.22 0.92 1r17A1 ILE 453 H 0.03 0.71 0.38 -0.55 8.25 8.82 1r17A1 ILE 453 HA -0.16 0.21 1.13 -0.75 4.18 4.60 1r17A1 ILE 453 HB 0.04 -0.08 0.12 -0.04 1.89 1.93 1r17A1 ILE 453 HG12 -0.07 -0.01 -0.21 -0.04 1.49 1.16 1r17A1 ILE 453 HG13 -0.02 -0.01 -0.39 -0.04 1.21 0.75 1r17A1 ILE 453 HG23 -0.04 0.00 -0.22 -0.04 0.93 0.63 1r17A1 ILE 453 HD13 0.02 -0.01 -0.17 -0.04 0.88 0.68 1r17A1 TYR 454 H -0.10 0.74 0.35 -0.55 8.29 8.73 1r17A1 TYR 454 HA -0.07 0.22 0.96 -0.75 4.56 4.91 1r17A1 TYR 454 HB2 -0.16 -0.04 0.16 -0.04 3.06 2.97 1r17A1 TYR 454 HB3 -0.11 0.00 -0.05 -0.04 2.98 2.78 1r17A1 TYR 454 HD2 -0.11 0.03 -0.25 -0.04 7.15 6.79 1r17A1 TYR 454 HE2 -0.12 0.05 -0.22 -0.04 6.85 6.52 1r17A1 ILE 455 H 0.04 0.87 0.33 -0.55 8.25 8.94 1r17A1 ILE 455 HA -0.08 0.13 1.00 -0.75 4.18 4.48 1r17A1 ILE 455 HB -0.15 -0.02 0.09 -0.04 1.89 1.77 1r17A1 ILE 455 HG12 -0.05 -0.02 -0.31 -0.04 1.49 1.07 1r17A1 ILE 455 HG13 -0.36 -0.01 -0.15 -0.04 1.21 0.65 1r17A1 ILE 455 HG23 -0.49 0.01 -0.13 -0.04 0.93 0.28 1r17A1 ILE 455 HD13 -0.13 0.02 -0.13 -0.04 0.88 0.59 1r17A1 ASN 456 H -0.06 0.53 0.34 -0.55 8.53 8.79 1r17A1 ASN 456 HA -0.07 0.04 0.36 -0.75 4.76 4.34 1r17A1 ASN 456 HB2 -0.02 -0.05 -0.13 -0.04 2.88 2.64 1r17A1 ASN 456 HB3 0.03 0.28 0.09 -0.04 2.79 3.15 1r17A1 ASN 456 HD21 0.05 0.36 -0.25 -0.04 7.03 7.16 1r17A1 ASN 456 HD22 0.08 0.21 -0.28 -0.04 7.74 7.71 1r17A1 PRO 457 HA -0.14 0.11 0.34 -0.51 4.44 4.24 1r17A1 PRO 457 HB2 -0.06 0.07 -0.11 -0.04 2.28 2.13 1r17A1 PRO 457 HB3 -0.07 0.00 -0.07 -0.04 2.02 1.84 1r17A1 PRO 457 HG2 -0.07 0.00 -0.14 -0.04 2.03 1.78 1r17A1 PRO 457 HG3 -0.00 0.03 -0.16 -0.04 2.03 1.85 1r17A1 PRO 457 HD2 -0.06 0.20 -0.13 -0.04 3.68 3.65 1r17A1 PRO 457 HD3 -0.02 0.12 -0.49 -0.04 3.65 3.22 1r17A1 LEU 458 H -0.24 0.03 -0.48 -0.55 8.37 7.14 1r17A1 LEU 458 HA -0.22 0.15 0.42 -0.75 4.35 3.94 1r17A1 LEU 458 HB2 -1.07 -0.04 -0.12 -0.04 1.64 0.37 1r17A1 LEU 458 HB3 -0.92 0.03 -0.00 -0.04 1.64 0.71 1r17A1 LEU 458 HG -0.19 -0.08 -0.14 -0.04 1.64 1.18 1r17A1 LEU 458 HD13 -0.07 0.01 -0.12 -0.04 0.93 0.71 1r17A1 LEU 458 HD23 -0.10 0.02 -0.11 -0.04 0.89 0.67 1r17A1 ARG 459 H -0.17 0.43 -0.54 -0.55 8.46 7.63 1r17A1 ARG 459 HA -0.04 0.12 0.17 -0.75 4.34 3.83 1r17A1 ARG 459 HB2 -0.05 0.10 -0.13 -0.04 1.90 1.77 1r17A1 ARG 459 HB3 -0.01 -0.01 0.26 -0.04 1.80 2.00 1r17A1 ARG 459 HG2 -0.05 0.00 0.11 -0.04 1.67 1.69 1r17A1 ARG 459 HG3 -0.08 0.06 -0.14 -0.04 1.67 1.47 1r17A1 ARG 459 HD2 -0.04 -0.03 -0.03 -0.04 3.22 3.08 1r17A1 ARG 459 HD3 -0.03 -0.05 0.05 -0.04 3.22 3.16 1r17A1 TYR 460 H -0.06 -0.05 -0.22 -0.55 8.29 7.40 1r17A1 TYR 460 HA 0.01 0.14 0.54 -0.75 4.56 4.50 1r17A1 TYR 460 HB2 0.01 0.05 -0.05 -0.04 3.06 3.03 1r17A1 TYR 460 HB3 0.01 -0.09 -0.02 -0.04 2.98 2.84 1r17A1 TYR 460 HD2 0.01 0.10 -0.18 -0.04 7.15 7.04 1r17A1 TYR 460 HE2 0.02 0.01 -0.12 -0.04 6.85 6.72 1r17A1 SER 461 H 0.12 0.11 0.07 -0.55 8.46 8.21 1r17A1 SER 461 HA 0.07 0.29 0.80 -0.75 4.49 4.91 1r17A1 SER 461 HB2 0.05 0.02 0.11 -0.04 3.95 4.10 1r17A1 SER 461 HB3 0.04 -0.07 0.24 -0.04 3.93 4.10 1r17A1 ALA 462 H 0.08 0.53 0.02 -0.55 8.40 8.49 1r17A1 ALA 462 HA 0.06 -0.01 0.58 -0.75 4.34 4.20 1r17A1 ALA 462 HB3 0.05 0.03 -0.01 -0.04 1.41 1.43 1r17A1 LYS 463 H 0.03 0.20 0.21 -0.55 8.42 8.31 1r17A1 LYS 463 HA 0.02 0.03 0.62 -0.75 4.32 4.25 1r17A1 LYS 463 HB2 0.02 0.21 0.16 -0.04 1.87 2.22 1r17A1 LYS 463 HB3 0.01 -0.06 0.04 -0.04 1.79 1.74 1r17A1 LYS 463 HG2 0.02 0.14 0.09 -0.04 1.46 1.68 1r17A1 LYS 463 HG3 0.01 -0.03 0.03 -0.04 1.46 1.42 1r17A1 LYS 463 HD2 0.01 -0.05 -0.02 -0.04 1.69 1.59 1r17A1 LYS 463 HD3 0.03 -0.01 -0.28 -0.04 1.68 1.37 1r17A1 LYS 463 HE2 0.02 0.12 -0.05 -0.04 2.99 3.04 1r17A1 LYS 463 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.91 1r17A1 GLU 464 H 0.02 0.08 -0.02 -0.55 8.60 8.13 1r17A1 GLU 464 HA 0.02 -0.06 0.23 -0.75 4.29 3.72 1r17A1 GLU 464 HB2 0.02 0.02 -0.03 -0.04 2.09 2.06 1r17A1 GLU 464 HB3 0.00 0.04 0.11 -0.04 1.99 2.10 1r17A1 GLU 464 HG2 0.01 0.01 0.03 -0.04 2.34 2.34 1r17A1 GLU 464 HG3 0.01 -0.08 -0.15 -0.04 2.34 2.08 1r17A1 THR 465 H 0.03 0.54 -0.24 -0.55 8.28 8.06 1r17A1 THR 465 HA 0.00 0.38 0.61 -0.75 4.39 4.63 1r17A1 THR 465 HB 0.03 0.06 0.04 -0.04 4.32 4.40 1r17A1 THR 465 HG23 -0.14 -0.03 -0.22 -0.04 1.22 0.79 1r17A1 ASN 466 H -0.01 0.64 0.48 -0.55 8.53 9.10 1r17A1 ASN 466 HA 0.10 0.22 1.06 -0.75 4.76 5.38 1r17A1 ASN 466 HB2 -0.01 0.03 -0.04 -0.04 2.88 2.81 1r17A1 ASN 466 HB3 -0.05 -0.04 0.14 -0.04 2.79 2.80 1r17A1 ASN 466 HD21 -0.01 -0.04 -0.23 -0.04 7.03 6.71 1r17A1 ASN 466 HD22 -0.03 -0.04 -0.26 -0.04 7.74 7.37 1r17A1 VAL 467 H 0.14 0.67 0.34 -0.55 8.24 8.85 1r17A1 VAL 467 HA 0.01 0.31 1.18 -0.75 4.13 4.87 1r17A1 VAL 467 HB 0.25 -0.02 0.14 -0.04 2.12 2.45 1r17A1 VAL 467 HG13 0.04 -0.01 -0.23 -0.04 0.97 0.72 1r17A1 VAL 467 HG23 -0.23 -0.01 -0.16 -0.04 0.95 0.51 1r17A1 ASN 468 H 0.02 0.75 0.38 -0.55 8.53 9.13 1r17A1 ASN 468 HA 0.03 0.35 1.12 -0.75 4.76 5.51 1r17A1 ASN 468 HB2 0.00 -0.02 -0.02 -0.04 2.88 2.80 1r17A1 ASN 468 HB3 0.01 -0.01 0.15 -0.04 2.79 2.90 1r17A1 ASN 468 HD21 0.01 -0.08 -0.14 -0.04 7.03 6.77 1r17A1 ASN 468 HD22 0.00 -0.00 -0.14 -0.04 7.74 7.56 1r17A1 ILE 469 H 0.03 0.61 0.36 -0.55 8.25 8.71 1r17A1 ILE 469 HA 0.03 0.28 1.05 -0.75 4.18 4.79 1r17A1 ILE 469 HB 0.04 -0.06 0.09 -0.04 1.89 1.92 1r17A1 ILE 469 HG12 0.04 0.03 -0.15 -0.04 1.49 1.37 1r17A1 ILE 469 HG13 0.05 -0.03 -0.36 -0.04 1.21 0.84 1r17A1 ILE 469 HG23 0.05 -0.00 -0.20 -0.04 0.93 0.74 1r17A1 ILE 469 HD13 0.06 -0.01 -0.17 -0.04 0.88 0.72 1r17A1 SER 470 H 0.03 0.93 0.36 -0.55 8.46 9.23 1r17A1 SER 470 HA 0.03 0.22 1.21 -0.75 4.49 5.20 1r17A1 SER 470 HB2 0.02 -0.02 -0.11 -0.04 3.95 3.80 1r17A1 SER 470 HB3 0.03 0.02 0.04 -0.04 3.93 3.97 1r17A1 GLY 471 H 0.04 0.75 0.41 -0.55 8.43 9.08 1r17A1 GLY 471 HA2 0.07 0.12 0.81 -0.51 4.01 4.50 1r17A1 GLY 471 HA3 0.06 0.10 0.37 -0.51 4.01 4.02 1r17A1 ASN 472 H 0.03 0.08 -0.09 -0.55 8.53 8.00 1r17A1 ASN 472 HA 0.03 0.17 0.87 -0.75 4.76 5.08 1r17A1 ASN 472 HB2 0.02 -0.02 0.18 -0.04 2.88 3.02 1r17A1 ASN 472 HB3 0.02 0.03 0.08 -0.04 2.79 2.88 1r17A1 ASN 472 HD21 0.02 -0.06 -0.09 -0.04 7.03 6.86 1r17A1 ASN 472 HD22 0.02 -0.00 -0.02 -0.04 7.74 7.69 1r17A1 GLY 473 H 0.04 0.49 0.26 -0.55 8.43 8.67 1r17A1 GLY 473 HA2 0.02 0.09 0.62 -0.51 4.01 4.24 1r17A1 GLY 473 HA3 0.03 -0.05 0.21 -0.51 4.01 3.69 1r17A1 ASP 474 H 0.01 0.11 0.11 -0.55 8.40 8.08 1r17A1 ASP 474 HA 0.01 0.20 0.64 -0.75 4.63 4.73 1r17A1 GLU 475 H 0.02 -0.12 -0.11 -0.55 8.60 7.85 1r17A1 GLU 475 HA 0.02 0.22 0.83 -0.75 4.29 4.60 1r17A1 GLY 476 H 0.03 -0.04 -0.07 -0.55 8.43 7.81 1r17A1 GLY 476 HA2 0.04 0.14 0.51 -0.51 4.01 4.19 1r17A1 GLY 476 HA3 0.05 -0.02 0.11 -0.51 4.01 3.64 1r17A1 SER 477 H 0.06 0.60 0.49 -0.55 8.46 9.07 1r17A1 SER 477 HA 0.07 0.25 0.81 -0.75 4.49 4.86 1r17A1 SER 477 HB2 0.05 0.17 0.40 -0.04 3.95 4.53 1r17A1 SER 477 HB3 0.04 0.03 -0.05 -0.04 3.93 3.91 1r17A1 THR 478 H 0.08 0.50 0.55 -0.55 8.28 8.85 1r17A1 THR 478 HA 0.13 0.08 0.78 -0.75 4.39 4.62 1r17A1 THR 478 HB 0.12 0.07 0.08 -0.04 4.32 4.55 1r17A1 THR 478 HG23 0.16 0.00 -0.33 -0.04 1.22 1.01 1r17A1 ILE 479 H 0.08 0.82 0.30 -0.55 8.25 8.89 1r17A1 ILE 479 HA 0.04 0.17 1.05 -0.75 4.18 4.69 1r17A1 ILE 479 HB 0.02 -0.03 0.05 -0.04 1.89 1.89 1r17A1 ILE 479 HG12 0.02 0.06 -0.12 -0.04 1.49 1.41 1r17A1 ILE 479 HG13 0.05 -0.09 -0.36 -0.04 1.21 0.77 1r17A1 ILE 479 HG23 0.01 -0.02 -0.19 -0.04 0.93 0.69 1r17A1 ILE 479 HD13 -0.01 0.00 -0.21 -0.04 0.88 0.62 1r17A1 ILE 480 H 0.03 0.24 0.12 -0.55 8.25 8.09 1r17A1 ILE 480 HA 0.03 0.13 0.90 -0.75 4.18 4.49 1r17A1 ILE 480 HB 0.03 -0.02 -0.25 -0.04 1.89 1.61 1r17A1 ILE 480 HG12 0.05 -0.07 -0.27 -0.04 1.49 1.16 1r17A1 ILE 480 HG13 0.04 0.07 -0.18 -0.04 1.21 1.10 1r17A1 ILE 480 HG23 0.02 -0.00 -0.31 -0.04 0.93 0.60 1r17A1 ILE 480 HD13 0.06 0.03 -0.22 -0.04 0.88 0.71 1r17A1 ASP 481 H 0.01 0.20 0.18 -0.55 8.40 8.25 1r17A1 ASP 481 HA 0.01 0.20 0.57 -0.75 4.63 4.66 1r17A1 ASP 481 HB2 0.00 -0.06 0.21 -0.04 2.71 2.82 1r17A1 ASP 481 HB3 0.01 0.14 -0.11 -0.04 2.70 2.69 1r17A1 ASP 482 H -0.00 0.19 0.16 -0.55 8.40 8.20 1r17A1 ASP 482 HA -0.00 0.18 0.48 -0.75 4.63 4.53 1r17A1 ASP 482 HB2 -0.01 0.06 0.19 -0.04 2.71 2.91 1r17A1 ASP 482 HB3 -0.01 -0.01 0.15 -0.04 2.70 2.79 1r17A1 SER 483 H 0.00 -0.08 -0.53 -0.55 8.46 7.30 1r17A1 SER 483 HA -0.00 0.19 0.67 -0.75 4.49 4.60 1r17A1 SER 483 HB2 -0.00 0.04 0.07 -0.04 3.95 4.01 1r17A1 SER 483 HB3 -0.00 -0.04 0.00 -0.04 3.93 3.84 1r17A1 THR 484 H 0.01 0.19 -0.11 -0.55 8.28 7.81 1r17A1 THR 484 HA 0.02 0.14 0.56 -0.75 4.39 4.36 1r17A1 THR 484 HB 0.01 0.07 0.11 -0.04 4.32 4.48 1r17A1 THR 484 HG23 0.03 0.00 -0.20 -0.04 1.22 1.02 1r17A1 ILE 485 H 0.01 0.52 0.39 -0.55 8.25 8.62 1r17A1 ILE 485 HA -0.00 0.16 0.87 -0.75 4.18 4.45 1r17A1 ILE 485 HB 0.00 -0.09 0.23 -0.04 1.89 2.00 1r17A1 ILE 485 HG12 -0.00 0.03 -0.04 -0.04 1.49 1.43 1r17A1 ILE 485 HG13 0.00 0.20 0.05 -0.04 1.21 1.42 1r17A1 ILE 485 HG23 -0.01 -0.01 -0.13 -0.04 0.93 0.74 1r17A1 ILE 485 HD13 -0.00 -0.03 0.00 -0.04 0.88 0.81 1r17A1 ILE 486 H -0.01 0.25 0.16 -0.55 8.25 8.10 1r17A1 ILE 486 HA 0.02 0.30 1.07 -0.75 4.18 4.82 1r17A1 ILE 486 HB -0.00 -0.02 0.02 -0.04 1.89 1.85 1r17A1 ILE 486 HG12 0.03 0.02 -0.25 -0.04 1.49 1.25 1r17A1 ILE 486 HG13 0.01 -0.01 -0.50 -0.04 1.21 0.66 1r17A1 ILE 486 HG23 0.02 -0.01 -0.24 -0.04 0.93 0.67 1r17A1 ILE 486 HD13 0.02 -0.00 -0.18 -0.04 0.88 0.68 1r17A1 LYS 487 H 0.02 0.63 0.32 -0.55 8.42 8.84 1r17A1 LYS 487 HA -0.11 0.11 0.89 -0.75 4.32 4.45 1r17A1 LYS 487 HB2 0.07 -0.01 0.09 -0.04 1.87 1.97 1r17A1 LYS 487 HB3 -0.18 -0.00 0.01 -0.04 1.79 1.57 1r17A1 LYS 487 HG2 -0.02 -0.02 -0.38 -0.04 1.46 1.00 1r17A1 LYS 487 HG3 -0.01 -0.01 -0.09 -0.04 1.46 1.31 1r17A1 LYS 487 HD2 -0.10 -0.03 0.02 -0.04 1.69 1.55 1r17A1 LYS 487 HD3 -0.07 0.15 0.04 -0.04 1.68 1.76 1r17A1 LYS 487 HE2 -0.02 -0.01 -0.10 -0.04 2.99 2.82 1r17A1 LYS 487 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.87 1r17A1 VAL 488 H -0.25 0.13 0.18 -0.55 8.24 7.75 1r17A1 VAL 488 HA 0.12 0.41 1.16 -0.75 4.13 5.07 1r17A1 VAL 488 HB -0.11 -0.06 -0.11 -0.04 2.12 1.81 1r17A1 VAL 488 HG13 0.16 0.03 -0.17 -0.04 0.97 0.94 1r17A1 VAL 488 HG23 -0.04 -0.00 -0.27 -0.04 0.95 0.59 1r17A1 TYR 489 H 0.34 0.70 0.37 -0.55 8.29 9.15 1r17A1 TYR 489 HA 0.12 0.20 1.10 -0.75 4.56 5.23 1r17A1 TYR 489 HB2 0.07 -0.08 -0.03 -0.04 3.06 2.97 1r17A1 TYR 489 HB3 0.17 0.07 -0.18 -0.04 2.98 3.00 1r17A1 TYR 489 HD2 0.15 0.14 -0.35 -0.04 7.15 7.05 1r17A1 TYR 489 HE2 -0.06 0.01 -0.16 -0.04 6.85 6.60 1r17A1 LYS 490 H 0.17 0.64 0.29 -0.55 8.42 8.97 1r17A1 LYS 490 HA -0.33 0.21 0.92 -0.75 4.32 4.37 1r17A1 LYS 490 HB2 0.07 -0.00 0.02 -0.04 1.87 1.91 1r17A1 LYS 490 HB3 0.02 -0.06 0.10 -0.04 1.79 1.81 1r17A1 LYS 490 HG2 -0.16 0.03 -0.38 -0.04 1.46 0.91 1r17A1 LYS 490 HG3 -0.57 0.08 0.02 -0.04 1.46 0.95 1r17A1 LYS 490 HD2 0.05 0.00 -0.04 -0.04 1.69 1.67 1r17A1 LYS 490 HD3 -0.01 -0.06 -0.07 -0.04 1.68 1.50 1r17A1 LYS 490 HE2 -0.06 -0.01 -0.07 -0.04 2.99 2.81 1r17A1 LYS 490 HE3 -0.06 0.02 -0.02 -0.04 2.99 2.89 1r17A1 VAL 491 H -0.31 0.67 0.24 -0.55 8.24 8.29 1r17A1 VAL 491 HA 0.16 0.01 0.74 -0.75 4.13 4.29 1r17A1 VAL 491 HB -0.13 0.12 0.11 -0.04 2.12 2.17 1r17A1 VAL 491 HG13 0.02 0.04 -0.18 -0.04 0.97 0.80 1r17A1 VAL 491 HG23 -0.15 -0.02 -0.27 -0.04 0.95 0.47 1r17A1 GLY 492 H 0.01 0.09 0.15 -0.55 8.43 8.13 1r17A1 GLY 492 HA2 -0.04 0.09 0.39 -0.51 4.01 3.95 1r17A1 GLY 492 HA3 -0.03 -0.02 0.36 -0.51 4.01 3.81 1r17A1 ASP 493 H -0.03 0.11 0.18 -0.55 8.40 8.12 1r17A1 ASP 493 HA -0.03 0.20 0.45 -0.75 4.63 4.49 1r17A1 ASP 493 HB2 -0.02 -0.05 0.10 -0.04 2.71 2.69 1r17A1 ASP 493 HB3 -0.02 0.05 0.09 -0.04 2.70 2.79 1r17A1 ASN 494 H -0.03 -0.06 -0.27 -0.55 8.53 7.62 1r17A1 ASN 494 HA -0.03 0.22 0.67 -0.75 4.76 4.87 1r17A1 ASN 494 HB2 -0.03 0.02 0.10 -0.04 2.88 2.93 1r17A1 ASN 494 HB3 -0.02 -0.02 0.02 -0.04 2.79 2.72 1r17A1 ASN 494 HD21 -0.05 -0.00 -0.06 -0.04 7.03 6.88 1r17A1 ASN 494 HD22 -0.04 0.02 -0.06 -0.04 7.74 7.62 1r17A1 GLN 495 H -0.04 0.30 -0.41 -0.55 8.47 7.78 1r17A1 GLN 495 HA -0.05 0.18 0.84 -0.75 4.36 4.57 1r17A1 GLN 495 HB2 -0.01 0.02 -0.01 -0.04 2.15 2.12 1r17A1 GLN 495 HB3 -0.03 -0.00 -0.04 -0.04 2.02 1.91 1r17A1 GLN 495 HG2 -0.14 0.08 -0.07 -0.04 2.40 2.23 1r17A1 GLN 495 HG3 -0.08 -0.16 -0.11 -0.04 2.39 2.00 1r17A1 GLN 495 HE21 -0.51 0.45 0.13 -0.04 6.97 7.00 1r17A1 GLN 495 HE22 -0.36 -0.04 0.02 -0.04 7.69 7.27 1r17A1 ASN 496 H -0.02 0.19 0.06 -0.55 8.53 8.21 1r17A1 ASN 496 HA -0.04 0.17 0.79 -0.75 4.76 4.93 1r17A1 ASN 496 HB2 -0.01 -0.06 0.05 -0.04 2.88 2.82 1r17A1 ASN 496 HB3 -0.02 0.06 -0.03 -0.04 2.79 2.75 1r17A1 ASN 496 HD21 -0.02 0.04 -0.16 -0.04 7.03 6.84 1r17A1 ASN 496 HD22 -0.02 -0.05 -0.09 -0.04 7.74 7.54 1r17A1 LEU 497 H -0.12 0.16 0.02 -0.55 8.37 7.89 1r17A1 LEU 497 HA -0.07 0.04 0.35 -0.75 4.35 3.91 1r17A1 LEU 497 HB2 -0.40 0.01 -0.00 -0.04 1.64 1.20 1r17A1 LEU 497 HB3 -0.76 0.07 -0.09 -0.04 1.64 0.81 1r17A1 LEU 497 HG -0.29 -0.01 -0.08 -0.04 1.64 1.22 1r17A1 LEU 497 HD13 -0.94 0.01 -0.12 -0.04 0.93 -0.16 1r17A1 LEU 497 HD23 -0.52 -0.01 -0.15 -0.04 0.89 0.17 1r17A1 PRO 498 HA 0.04 0.11 0.59 -0.51 4.44 4.67 1r17A1 PRO 498 HB2 0.05 -0.01 0.12 -0.04 2.28 2.39 1r17A1 PRO 498 HB3 0.05 0.06 0.13 -0.04 2.02 2.22 1r17A1 PRO 498 HG2 0.11 -0.14 0.04 -0.04 2.03 1.99 1r17A1 PRO 498 HG3 0.08 0.09 0.07 -0.04 2.03 2.23 1r17A1 PRO 498 HD2 0.02 0.02 0.12 -0.04 3.68 3.79 1r17A1 PRO 498 HD3 0.07 0.18 0.15 -0.04 3.65 4.01 1r17A1 ASP 499 H 0.06 0.21 0.26 -0.55 8.40 8.38 1r17A1 ASP 499 HA 0.11 0.09 0.35 -0.75 4.63 4.42 1r17A1 ASP 499 HB2 0.21 0.04 0.14 -0.04 2.71 3.06 1r17A1 ASP 499 HB3 0.21 -0.01 0.07 -0.04 2.70 2.93 1r17A1 SER 500 H -0.15 0.31 -0.26 -0.55 8.46 7.80 1r17A1 SER 500 HA -1.63 0.00 0.26 -0.75 4.49 2.37 1r17A1 SER 500 HB2 -0.20 -0.06 0.01 -0.04 3.95 3.66 1r17A1 SER 500 HB3 -0.21 0.15 0.11 -0.04 3.93 3.93 1r17A1 ASN 501 H -0.02 0.45 -0.56 -0.55 8.53 7.85 1r17A1 ASN 501 HA -0.53 0.02 0.11 -0.75 4.76 3.60 1r17A1 ASN 501 HB2 -0.32 0.07 -0.38 -0.04 2.88 2.21 1r17A1 ASN 501 HB3 -0.35 0.10 0.10 -0.04 2.79 2.59 1r17A1 ASN 501 HD21 -0.70 0.07 -0.10 -0.04 7.03 6.27 1r17A1 ASN 501 HD22 -0.55 -0.04 0.08 -0.04 7.74 7.20 1r17A1 ARG 502 H -0.04 0.15 -0.34 -0.55 8.46 7.67 1r17A1 ARG 502 HA -0.14 0.12 0.67 -0.75 4.34 4.24 1r17A1 ARG 502 HB2 -0.08 0.15 -0.27 -0.04 1.90 1.66 1r17A1 ARG 502 HB3 -0.02 -0.06 -0.16 -0.04 1.80 1.53 1r17A1 ARG 502 HG2 -0.89 -0.07 -0.40 -0.04 1.67 0.27 1r17A1 ARG 502 HG3 -0.29 -0.01 -0.07 -0.04 1.67 1.26 1r17A1 ARG 502 HD2 -0.08 0.06 -0.02 -0.04 3.22 3.14 1r17A1 ARG 502 HD3 0.02 -0.10 -0.10 -0.04 3.22 3.01 1r17A1 ILE 503 H -0.20 0.20 -0.02 -0.55 8.25 7.69 1r17A1 ILE 503 HA -0.14 0.16 0.76 -0.75 4.18 4.20 1r17A1 ILE 503 HB -1.06 0.01 0.01 -0.04 1.89 0.80 1r17A1 ILE 503 HG12 -0.18 -0.00 -0.21 -0.04 1.49 1.06 1r17A1 ILE 503 HG13 -0.62 0.02 -0.16 -0.04 1.21 0.41 1r17A1 ILE 503 HG23 -0.74 -0.03 -0.32 -0.04 0.93 -0.20 1r17A1 ILE 503 HD13 -0.14 0.04 -0.25 -0.04 0.88 0.49 1r17A1 TYR 504 H 0.10 0.21 0.07 -0.55 8.29 8.13 1r17A1 TYR 504 HA 0.00 0.22 0.74 -0.75 4.56 4.77 1r17A1 TYR 504 HB2 -0.01 0.03 0.03 -0.04 3.06 3.07 1r17A1 TYR 504 HB3 0.00 0.01 0.07 -0.04 2.98 3.03 1r17A1 TYR 504 HD2 0.01 0.04 -0.08 -0.04 7.15 7.08 1r17A1 TYR 504 HE2 0.02 0.05 -0.26 -0.04 6.85 6.62 1r17A1 ASP 505 H -0.05 0.09 -0.24 -0.55 8.40 7.65 1r17A1 ASP 505 HA 0.06 0.16 0.65 -0.75 4.63 4.75 1r17A1 ASP 505 HB2 0.05 0.13 -0.16 -0.04 2.71 2.68 1r17A1 ASP 505 HB3 0.01 0.01 0.11 -0.04 2.70 2.79 1r17A1 TYR 506 H 0.16 0.26 -0.06 -0.55 8.29 8.10 1r17A1 TYR 506 HA 0.02 0.09 0.36 -0.75 4.56 4.29 1r17A1 TYR 506 HB2 -0.07 0.02 0.03 -0.04 3.06 2.99 1r17A1 TYR 506 HB3 -0.30 0.06 -0.05 -0.04 2.98 2.65 1r17A1 TYR 506 HD2 -0.83 0.02 -0.10 -0.04 7.15 6.20 1r17A1 TYR 506 HE2 -0.26 0.06 -0.11 -0.04 6.85 6.50 1r17A1 SER 507 H 0.10 0.06 -0.31 -0.55 8.46 7.77 1r17A1 SER 507 HA 0.13 0.11 0.33 -0.75 4.49 4.31 1r17A1 SER 507 HB2 0.05 0.04 0.07 -0.04 3.95 4.08 1r17A1 SER 507 HB3 0.07 -0.04 0.06 -0.04 3.93 3.98 1r17A1 GLU 508 H 0.00 0.25 -0.64 -0.55 8.60 7.66 1r17A1 GLU 508 HA -0.11 0.07 0.45 -0.75 4.29 3.93 1r17A1 GLU 508 HB2 -0.24 0.23 0.08 -0.04 2.09 2.13 1r17A1 GLU 508 HB3 -0.52 -0.04 -0.00 -0.04 1.99 1.39 1r17A1 GLU 508 HG2 -0.13 -0.00 0.02 -0.04 2.34 2.18 1r17A1 GLU 508 HG3 -0.07 -0.08 -0.03 -0.04 2.34 2.12 1r17A1 TYR 509 H 0.15 0.57 -0.25 -0.55 8.29 8.21 1r17A1 TYR 509 HA 0.02 0.16 0.98 -0.75 4.56 4.97 1r17A1 TYR 509 HB2 0.04 -0.00 -0.04 -0.04 3.06 3.02 1r17A1 TYR 509 HB3 0.12 0.08 -0.07 -0.04 2.98 3.06 1r17A1 TYR 509 HD2 -0.14 0.02 -0.08 -0.04 7.15 6.91 1r17A1 TYR 509 HE2 -0.18 -0.04 -0.16 -0.04 6.85 6.43 1r17A1 GLU 510 H 0.18 0.27 0.20 -0.55 8.60 8.71 1r17A1 GLU 510 HA 0.13 0.08 0.53 -0.75 4.29 4.27 1r17A1 GLU 510 HB2 0.06 0.01 0.11 -0.04 2.09 2.23 1r17A1 GLU 510 HB3 0.09 -0.02 0.20 -0.04 1.99 2.22 1r17A1 GLU 510 HG2 0.05 0.03 -0.38 -0.04 2.34 2.00 1r17A1 GLU 510 HG3 0.05 0.02 -0.01 -0.04 2.34 2.36 1r17A1 ASP 511 H 0.12 0.18 0.24 -0.55 8.40 8.40 1r17A1 ASP 511 HA -0.26 0.10 0.67 -0.75 4.63 4.38 1r17A1 ASP 511 HB2 0.10 0.06 0.15 -0.04 2.71 2.98 1r17A1 ASP 511 HB3 -0.00 0.00 0.23 -0.04 2.70 2.89 1r17A1 VAL 512 H -0.15 0.58 0.38 -0.55 8.24 8.51 1r17A1 VAL 512 HA -0.04 0.22 0.90 -0.75 4.13 4.46 1r17A1 VAL 512 HB -0.02 -0.00 0.12 -0.04 2.12 2.18 1r17A1 VAL 512 HG13 0.06 0.01 -0.20 -0.04 0.97 0.79 1r17A1 VAL 512 HG23 0.10 -0.01 -0.23 -0.04 0.95 0.77 1r17A1 THR 513 H -0.18 0.06 0.00 -0.55 8.28 7.61 1r17A1 THR 513 HA -0.13 0.00 0.43 -0.75 4.39 3.94 1r17A1 THR 513 HB -0.11 0.03 0.13 -0.04 4.32 4.33 1r17A1 THR 513 HG23 -0.08 0.01 -0.02 -0.04 1.22 1.10 1r17A1 ASN 514 H -0.07 0.20 0.07 -0.55 8.53 8.18 1r17A1 ASN 514 HA 0.00 0.11 0.73 -0.75 4.76 4.85 1r17A1 ASN 514 HB2 -0.02 0.18 -0.12 -0.04 2.88 2.88 1r17A1 ASN 514 HB3 0.05 0.02 0.18 -0.04 2.79 2.99 1r17A1 ASN 514 HD21 0.30 -0.00 -0.00 -0.04 7.03 7.28 1r17A1 ASN 514 HD22 0.16 0.08 -0.00 -0.04 7.74 7.94 1r17A1 ASP 515 H -0.01 0.23 0.09 -0.55 8.40 8.16 1r17A1 ASP 515 HA -0.01 0.08 0.41 -0.75 4.63 4.35 1r17A1 ASP 515 HB2 -0.02 0.00 0.09 -0.04 2.71 2.74 1r17A1 ASP 515 HB3 -0.02 0.07 0.14 -0.04 2.70 2.85 1r17A1 ASP 516 H 0.01 0.02 -0.43 -0.55 8.40 7.45 1r17A1 ASP 516 HA -0.12 0.10 0.44 -0.75 4.63 4.29 1r17A1 ASP 516 HB2 -0.11 -0.00 0.01 -0.04 2.71 2.56 1r17A1 ASP 516 HB3 -0.36 0.03 0.05 -0.04 2.70 2.38 1r17A1 TYR 517 H 0.11 0.49 -0.25 -0.55 8.29 8.08 1r17A1 TYR 517 HA -0.07 0.19 0.89 -0.75 4.56 4.81 1r17A1 TYR 517 HB2 -0.17 0.07 0.12 -0.04 3.06 3.04 1r17A1 TYR 517 HB3 -0.17 0.01 0.27 -0.04 2.98 3.05 1r17A1 TYR 517 HD2 -0.09 -0.01 0.03 -0.04 7.15 7.03 1r17A1 TYR 517 HE2 -0.06 -0.04 -0.04 -0.04 6.85 6.68 1r17A1 ALA 518 H -0.02 0.45 -0.20 -0.55 8.40 8.07 1r17A1 ALA 518 HA -0.00 0.26 0.95 -0.75 4.34 4.79 1r17A1 ALA 518 HB3 -0.01 -0.02 0.02 -0.04 1.41 1.36 1r17A1 GLN 519 H -0.01 0.61 0.26 -0.55 8.47 8.79 1r17A1 GLN 519 HA -0.02 0.11 0.88 -0.75 4.36 4.57 1r17A1 GLN 519 HB2 -0.03 -0.02 0.06 -0.04 2.15 2.13 1r17A1 GLN 519 HB3 -0.03 0.05 0.01 -0.04 2.02 2.02 1r17A1 GLN 519 HG2 -0.05 -0.01 0.04 -0.04 2.40 2.34 1r17A1 GLN 519 HG3 -0.06 0.08 -0.55 -0.04 2.39 1.82 1r17A1 GLN 519 HE21 -0.10 -0.07 -0.01 -0.04 6.97 6.75 1r17A1 GLN 519 HE22 -0.13 0.20 -0.05 -0.04 7.69 7.67 1r17A1 LEU 520 H -0.01 0.13 0.14 -0.55 8.37 8.07 1r17A1 LEU 520 HA 0.00 0.05 0.61 -0.75 4.35 4.26 1r17A1 LEU 520 HB2 -0.01 -0.03 0.11 -0.04 1.64 1.68 1r17A1 LEU 520 HB3 0.00 0.10 0.13 -0.04 1.64 1.83 1r17A1 LEU 520 HG -0.00 -0.01 0.02 -0.04 1.64 1.61 1r17A1 LEU 520 HD13 -0.00 -0.01 -0.08 -0.04 0.93 0.80 1r17A1 LEU 520 HD23 0.01 0.04 -0.13 -0.04 0.89 0.76 1r17A1 GLY 521 H 0.00 0.54 0.13 -0.55 8.43 8.56 1r17A1 GLY 521 HA2 -0.00 0.25 0.77 -0.51 4.01 4.51 1r17A1 GLY 521 HA3 0.00 -0.05 0.21 -0.51 4.01 3.67 1r17A1 ASN 522 H 0.00 0.18 0.09 -0.55 8.53 8.25 1r17A1 ASN 522 HA 0.00 0.19 0.61 -0.75 4.76 4.81 1r17A1 ASN 522 HB2 0.00 0.03 0.18 -0.04 2.88 3.05 1r17A1 ASN 522 HB3 0.00 0.02 0.08 -0.04 2.79 2.85 1r17A1 ASN 522 HD21 0.01 0.01 -0.02 -0.04 7.03 6.98 1r17A1 ASN 522 HD22 0.00 0.01 0.02 -0.04 7.74 7.74 1r17A1 ASN 523 H 0.01 0.00 -0.53 -0.55 8.53 7.47 1r17A1 ASN 523 HA 0.01 0.22 0.76 -0.75 4.76 5.00 1r17A1 ASN 523 HB2 0.01 0.03 -0.28 -0.04 2.88 2.59 1r17A1 ASN 523 HB3 0.01 -0.03 0.06 -0.04 2.79 2.79 1r17A1 ASN 523 HD21 0.01 0.04 -0.01 -0.04 7.03 7.03 1r17A1 ASN 523 HD22 0.01 -0.03 -0.01 -0.04 7.74 7.67 1r17A1 ASN 524 H 0.01 0.22 0.02 -0.55 8.53 8.24 1r17A1 ASN 524 HA 0.02 0.15 0.43 -0.75 4.76 4.60 1r17A1 ASN 524 HB2 0.02 0.03 0.00 -0.04 2.88 2.89 1r17A1 ASN 524 HB3 0.02 0.09 0.06 -0.04 2.79 2.92 1r17A1 ASN 524 HD21 0.04 0.54 0.28 -0.04 7.03 7.85 1r17A1 ASN 524 HD22 0.03 0.02 -0.14 -0.04 7.74 7.61 1r17A1 ASP 525 H 0.01 0.07 -0.16 -0.55 8.40 7.77 1r17A1 ASP 525 HA 0.03 0.25 0.98 -0.75 4.63 5.13 1r17A1 ASP 525 HB2 0.02 0.04 0.07 -0.04 2.71 2.80 1r17A1 ASP 525 HB3 0.02 0.08 -0.14 -0.04 2.70 2.61 1r17A1 VAL 526 H 0.02 0.53 0.35 -0.55 8.24 8.59 1r17A1 VAL 526 HA 0.01 0.08 0.72 -0.75 4.13 4.18 1r17A1 VAL 526 HB 0.02 0.02 -0.21 -0.04 2.12 1.91 1r17A1 VAL 526 HG13 0.03 0.02 -0.07 -0.04 0.97 0.92 1r17A1 VAL 526 HG23 0.01 0.01 -0.32 -0.04 0.95 0.61 1r17A1 ASN 527 H 0.01 0.72 0.23 -0.55 8.53 8.94 1r17A1 ASN 527 HA 0.03 0.28 1.10 -0.75 4.76 5.41 1r17A1 ASN 527 HB2 -0.00 0.08 0.12 -0.04 2.88 3.04 1r17A1 ASN 527 HB3 0.01 0.01 -0.07 -0.04 2.79 2.70 1r17A1 ASN 527 HD21 -0.01 -0.08 -0.13 -0.04 7.03 6.77 1r17A1 ASN 527 HD22 -0.01 0.14 -0.12 -0.04 7.74 7.72 1r17A1 ILE 528 H 0.08 0.74 0.36 -0.55 8.25 8.88 1r17A1 ILE 528 HA 0.01 0.44 1.14 -0.75 4.18 5.02 1r17A1 ILE 528 HB 0.25 -0.08 0.12 -0.04 1.89 2.15 1r17A1 ILE 528 HG12 0.02 0.00 -0.20 -0.04 1.49 1.27 1r17A1 ILE 528 HG13 0.06 -0.02 -0.26 -0.04 1.21 0.96 1r17A1 ILE 528 HG23 -0.24 0.01 -0.22 -0.04 0.93 0.45 1r17A1 ILE 528 HD13 0.10 -0.02 -0.16 -0.04 0.88 0.76 1r17A1 ASN 529 H 0.04 0.63 0.29 -0.55 8.53 8.95 1r17A1 ASN 529 HA 0.09 0.11 0.90 -0.75 4.76 5.10 1r17A1 ASN 529 HB2 0.06 -0.01 0.08 -0.04 2.88 2.97 1r17A1 ASN 529 HB3 0.18 0.03 0.22 -0.04 2.79 3.19 1r17A1 ASN 529 HD21 0.10 -0.05 -0.06 -0.04 7.03 6.98 1r17A1 ASN 529 HD22 0.22 0.03 -0.02 -0.04 7.74 7.93 1r17A1 PHE 530 H 0.22 0.68 0.35 -0.55 8.34 9.03 1r17A1 PHE 530 HA -0.21 0.14 0.77 -0.75 4.62 4.57 1r17A1 PHE 530 HB2 -0.13 0.05 -0.02 -0.04 3.15 3.02 1r17A1 PHE 530 HB3 -0.26 0.00 -0.07 -0.04 3.06 2.70 1r17A1 PHE 530 HD2 -0.50 0.08 -0.16 -0.04 7.28 6.66 1r17A1 PHE 530 HE2 -0.22 -0.03 -0.14 -0.04 7.38 6.95 1r17A1 PHE 530 HZ -0.04 -0.04 -0.18 -0.04 7.32 7.02 1r17A1 GLY 531 H 0.06 0.15 0.07 -0.55 8.43 8.17 1r17A1 GLY 531 HA2 0.03 -0.04 0.32 -0.51 4.01 3.80 1r17A1 GLY 531 HA3 0.00 0.11 0.43 -0.51 4.01 4.04 1r17A1 ASN 532 H 0.01 0.11 0.21 -0.55 8.53 8.32 1r17A1 ASN 532 HA 0.03 0.14 0.74 -0.75 4.76 4.91 1r17A1 ASN 532 HB2 0.02 0.01 0.19 -0.04 2.88 3.06 1r17A1 ASN 532 HB3 0.03 0.08 -0.01 -0.04 2.79 2.84 1r17A1 ASN 532 HD21 0.00 -0.01 0.04 -0.04 7.03 7.03 1r17A1 ASN 532 HD22 0.01 0.05 0.04 -0.04 7.74 7.80 1r17A1 ILE 533 H 0.05 0.62 0.33 -0.55 8.25 8.69 1r17A1 ILE 533 HA 0.11 0.15 0.91 -0.75 4.18 4.60 1r17A1 ILE 533 HB 0.28 -0.06 0.11 -0.04 1.89 2.18 1r17A1 ILE 533 HG12 0.02 0.10 0.07 -0.04 1.49 1.63 1r17A1 ILE 533 HG13 0.06 -0.05 -0.10 -0.04 1.21 1.09 1r17A1 ILE 533 HG23 0.01 0.01 -0.31 -0.04 0.93 0.60 1r17A1 ILE 533 HD13 -0.07 0.02 -0.09 -0.04 0.88 0.69 1r17A1 ASP 534 H 0.13 -0.02 0.23 -0.55 8.40 8.20 1r17A1 ASP 534 HA 0.07 0.39 0.80 -0.75 4.63 5.14 1r17A1 ASP 534 HB2 0.05 -0.06 -0.02 -0.04 2.71 2.65 1r17A1 ASP 534 HB3 0.04 0.05 0.04 -0.04 2.70 2.80 1r17A1 SER 535 H 0.15 -0.13 0.21 -0.55 8.46 8.14 1r17A1 SER 535 HA -0.03 0.26 0.94 -0.75 4.49 4.90 1r17A1 SER 535 HB2 -0.22 -0.06 0.05 -0.04 3.95 3.68 1r17A1 SER 535 HB3 -0.16 0.24 0.19 -0.04 3.93 4.16 1r17A1 PRO 536 HA -0.01 0.35 0.67 -0.51 4.44 4.94 1r17A1 PRO 536 HB2 -0.17 -0.12 -0.05 -0.04 2.28 1.90 1r17A1 PRO 536 HB3 -0.14 -0.05 -0.11 -0.04 2.02 1.67 1r17A1 PRO 536 HG2 -0.12 0.03 0.07 -0.04 2.03 1.97 1r17A1 PRO 536 HG3 -0.10 0.15 0.05 -0.04 2.03 2.09 1r17A1 PRO 536 HD2 -0.14 0.13 0.24 -0.04 3.68 3.88 1r17A1 PRO 536 HD3 -0.08 0.14 0.27 -0.04 3.65 3.93 1r17A1 TYR 537 H 0.09 0.59 0.38 -0.55 8.29 8.80 1r17A1 TYR 537 HA 0.05 0.18 0.96 -0.75 4.56 5.00 1r17A1 TYR 537 HB2 -0.01 -0.08 0.01 -0.04 3.06 2.95 1r17A1 TYR 537 HB3 0.25 0.01 0.03 -0.04 2.98 3.22 1r17A1 TYR 537 HD2 0.08 0.03 -0.27 -0.04 7.15 6.95 1r17A1 TYR 537 HE2 0.06 -0.06 -0.07 -0.04 6.85 6.74 1r17A1 ILE 538 H 0.22 0.62 0.34 -0.55 8.25 8.88 1r17A1 ILE 538 HA 0.16 0.38 1.12 -0.75 4.18 5.09 1r17A1 ILE 538 HB 0.18 -0.10 0.04 -0.04 1.89 1.97 1r17A1 ILE 538 HG12 -0.20 0.05 -0.18 -0.04 1.49 1.13 1r17A1 ILE 538 HG13 -0.19 -0.03 -0.30 -0.04 1.21 0.66 1r17A1 ILE 538 HG23 0.18 -0.00 -0.20 -0.04 0.93 0.86 1r17A1 ILE 538 HD13 -0.88 -0.01 -0.18 -0.04 0.88 -0.24 1r17A1 ILE 539 H 0.16 0.65 0.34 -0.55 8.25 8.84 1r17A1 ILE 539 HA 0.19 0.32 1.17 -0.75 4.18 5.11 1r17A1 ILE 539 HB 0.10 -0.07 0.10 -0.04 1.89 1.98 1r17A1 ILE 539 HG12 0.32 0.03 -0.14 -0.04 1.49 1.65 1r17A1 ILE 539 HG13 0.22 -0.04 -0.34 -0.04 1.21 1.01 1r17A1 ILE 539 HG23 0.10 -0.00 -0.21 -0.04 0.93 0.77 1r17A1 ILE 539 HD13 0.19 -0.00 -0.16 -0.04 0.88 0.87 1r17A1 LYS 540 H 0.14 0.59 0.28 -0.55 8.42 8.87 1r17A1 LYS 540 HA 0.06 0.27 1.06 -0.75 4.32 4.96 1r17A1 LYS 540 HB2 -0.09 -0.03 -0.03 -0.04 1.87 1.68 1r17A1 LYS 540 HB3 -0.05 -0.05 0.11 -0.04 1.79 1.76 1r17A1 LYS 540 HG2 -0.05 -0.01 -0.26 -0.04 1.46 1.10 1r17A1 LYS 540 HG3 -0.00 0.04 -0.07 -0.04 1.46 1.39 1r17A1 LYS 540 HD2 -0.09 0.01 -0.11 -0.04 1.69 1.46 1r17A1 LYS 540 HD3 -0.25 -0.01 -0.08 -0.04 1.68 1.30 1r17A1 LYS 540 HE2 -0.79 -0.03 -0.08 -0.04 2.99 2.05 1r17A1 LYS 540 HE3 -0.20 -0.00 -0.11 -0.04 2.99 2.64 1r17A1 VAL 541 H 0.05 0.61 0.32 -0.55 8.24 8.67 1r17A1 VAL 541 HA 0.03 0.41 1.22 -0.75 4.13 5.03 1r17A1 VAL 541 HB 0.08 -0.07 0.04 -0.04 2.12 2.13 1r17A1 VAL 541 HG13 0.05 -0.00 -0.25 -0.04 0.97 0.73 1r17A1 VAL 541 HG23 0.06 0.01 -0.25 -0.04 0.95 0.72 1r17A1 ILE 542 H 0.03 0.68 0.33 -0.55 8.25 8.74 1r17A1 ILE 542 HA 0.04 0.30 1.11 -0.75 4.18 4.87 1r17A1 ILE 542 HB 0.01 -0.05 0.24 -0.04 1.89 2.05 1r17A1 ILE 542 HG12 0.01 0.01 -0.13 -0.04 1.49 1.34 1r17A1 ILE 542 HG13 0.00 -0.01 -0.23 -0.04 1.21 0.93 1r17A1 ILE 542 HG23 0.01 -0.00 -0.12 -0.04 0.93 0.78 1r17A1 ILE 542 HD13 -0.01 -0.01 -0.07 -0.04 0.88 0.75 1r17A1 SER 543 H 0.05 0.56 0.31 -0.55 8.46 8.84 1r17A1 SER 543 HA 0.04 0.13 0.98 -0.75 4.49 4.88 1r17A1 SER 543 HB2 0.07 0.18 0.12 -0.04 3.95 4.27 1r17A1 SER 543 HB3 0.07 -0.05 -0.13 -0.04 3.93 3.78 1r17A1 LYS 544 H 0.03 0.19 0.27 -0.55 8.42 8.35 1r17A1 LYS 544 HA -0.01 0.30 1.06 -0.75 4.32 4.93 1r17A1 TYR 545 H -0.27 0.69 0.33 -0.55 8.29 8.49 1r17A1 TYR 545 HA 0.02 0.03 0.80 -0.75 4.56 4.65 1r17A1 TYR 545 HB2 0.02 0.06 0.10 -0.04 3.06 3.19 1r17A1 TYR 545 HB3 0.01 -0.00 -0.06 -0.04 2.98 2.88 1r17A1 TYR 545 HD2 0.01 0.06 -0.43 -0.04 7.15 6.74 1r17A1 TYR 545 HE2 0.09 0.06 -0.19 -0.04 6.85 6.76 1r17A1 ASP 546 H 0.14 0.14 0.04 -0.55 8.40 8.18 1r17A1 ASP 546 HA -0.05 0.11 0.42 -0.75 4.63 4.36 1r17A1 ASP 546 HB2 0.03 0.04 0.08 -0.04 2.71 2.83 1r17A1 ASP 546 HB3 0.06 0.01 0.13 -0.04 2.70 2.86 1r17A1 PRO 547 HA -0.41 0.11 0.43 -0.51 4.44 4.06 1r17A1 PRO 547 HB2 -0.30 -0.02 0.03 -0.04 2.28 1.95 1r17A1 PRO 547 HB3 -0.97 0.06 0.11 -0.04 2.02 1.19 1r17A1 PRO 547 HG2 -0.31 0.00 0.09 -0.04 2.03 1.78 1r17A1 PRO 547 HG3 -0.68 0.14 0.14 -0.04 2.03 1.59 1r17A1 PRO 547 HD2 -0.15 0.02 0.21 -0.04 3.68 3.72 1r17A1 PRO 547 HD3 -0.18 0.19 0.29 -0.04 3.65 3.91 1r17A1 ASN 548 H -0.08 0.01 -0.40 -0.55 8.53 7.51 1r17A1 ASN 548 HA -0.05 0.16 0.47 -0.75 4.76 4.58 1r17A1 ASN 548 HB2 -0.03 -0.04 -0.03 -0.04 2.88 2.74 1r17A1 ASN 548 HB3 -0.03 0.00 0.06 -0.04 2.79 2.79 1r17A1 ASN 548 HD21 -0.04 0.01 -0.02 -0.04 7.03 6.94 1r17A1 ASN 548 HD22 -0.03 -0.01 -0.01 -0.04 7.74 7.64 1r17A1 LYS 549 H 0.01 0.42 -0.44 -0.55 8.42 7.85 1r17A1 LYS 549 HA -0.02 -0.01 0.43 -0.75 4.32 3.97 1r17A1 LYS 549 HB2 0.03 0.14 0.00 -0.04 1.87 2.00 1r17A1 LYS 549 HB3 -0.05 -0.11 -0.11 -0.04 1.79 1.48 1r17A1 LYS 549 HG2 0.01 -0.03 0.02 -0.04 1.46 1.43 1r17A1 LYS 549 HG3 0.05 -0.04 0.04 -0.04 1.46 1.48 1r17A1 LYS 549 HD2 0.11 0.00 -0.05 -0.04 1.69 1.71 1r17A1 LYS 549 HD3 -0.01 -0.01 -0.14 -0.04 1.68 1.47 1r17A1 LYS 549 HE2 0.08 -0.19 0.04 -0.04 2.99 2.88 1r17A1 LYS 549 HE3 0.06 0.18 0.13 -0.04 2.99 3.32 1r17A1 ASP 550 H -0.04 0.09 0.18 -0.55 8.40 8.07 1r17A1 ASP 550 HA -0.12 0.26 0.84 -0.75 4.63 4.85 1r17A1 ASP 550 HB2 -0.04 -0.02 0.14 -0.04 2.71 2.75 1r17A1 ASP 550 HB3 -0.04 0.09 0.01 -0.04 2.70 2.72 1r17A1 ASP 551 H -0.08 0.10 -0.07 -0.55 8.40 7.80 1r17A1 ASP 551 HA 0.02 0.18 0.86 -0.75 4.63 4.94 1r17A1 ASP 551 HB2 0.02 0.07 -0.08 -0.04 2.71 2.69 1r17A1 ASP 551 HB3 0.02 0.01 0.14 -0.04 2.70 2.82 1r17A1 TYR 552 H 0.05 0.24 0.01 -0.55 8.29 8.04 1r17A1 TYR 552 HA -0.08 0.10 0.29 -0.75 4.56 4.12 1r17A1 TYR 552 HB2 0.09 0.00 -0.00 -0.04 3.06 3.11 1r17A1 TYR 552 HB3 0.04 0.02 -0.11 -0.04 2.98 2.88 1r17A1 TYR 552 HD2 -0.41 -0.00 -0.03 -0.04 7.15 6.66 1r17A1 TYR 552 HE2 -0.09 0.01 -0.04 -0.04 6.85 6.68 1r17A1 THR 553 H 0.25 0.04 -0.36 -0.55 8.28 7.66 1r17A1 THR 553 HA 0.14 0.36 0.52 -0.75 4.39 4.65 1r17A1 THR 553 HB 0.07 0.05 0.16 -0.04 4.32 4.56 1r17A1 THR 553 HG23 0.12 0.00 0.04 -0.04 1.22 1.33 1r17A1 THR 554 H 0.06 0.45 -0.56 -0.55 8.28 7.68 1r17A1 THR 554 HA 0.05 0.35 0.85 -0.75 4.39 4.88 1r17A1 THR 554 HB 0.03 -0.05 0.27 -0.04 4.32 4.53 1r17A1 THR 554 HG23 0.03 -0.01 0.00 -0.04 1.22 1.20 1r17A1 ILE 555 H 0.04 0.34 -0.31 -0.55 8.25 7.77 1r17A1 ILE 555 HA 0.02 0.32 0.94 -0.75 4.18 4.70 1r17A1 ILE 555 HB -0.10 0.00 0.25 -0.04 1.89 2.01 1r17A1 ILE 555 HG12 -0.31 0.03 0.00 -0.04 1.49 1.17 1r17A1 ILE 555 HG13 -0.15 -0.04 -0.07 -0.04 1.21 0.91 1r17A1 ILE 555 HG23 -0.22 -0.00 -0.11 -0.04 0.93 0.55 1r17A1 ILE 555 HD13 -0.73 -0.01 -0.03 -0.04 0.88 0.07 1r17A1 GLN 556 H 0.11 0.26 0.05 -0.55 8.47 8.34 1r17A1 GLN 556 HA 0.28 0.41 0.96 -0.75 4.36 5.25 1r17A1 GLN 556 HB2 0.09 0.09 -0.31 -0.04 2.15 1.98 1r17A1 GLN 556 HB3 0.07 -0.17 -0.28 -0.04 2.02 1.60 1r17A1 GLN 556 HG2 0.04 -0.01 -0.46 -0.04 2.40 1.93 1r17A1 GLN 556 HG3 0.03 0.17 -0.16 -0.04 2.39 2.39 1r17A1 GLN 556 HE21 0.00 -0.02 -0.10 -0.04 6.97 6.81 1r17A1 GLN 556 HE22 -0.01 0.08 -0.21 -0.04 7.69 7.52 1r17A1 GLN 557 H 0.07 0.45 0.22 -0.55 8.47 8.67 1r17A1 GLN 557 HA 0.10 0.25 0.89 -0.75 4.36 4.85 1r17A1 GLN 557 HB2 0.36 -0.01 -0.25 -0.04 2.15 2.21 1r17A1 GLN 557 HB3 0.08 -0.06 -0.05 -0.04 2.02 1.95 1r17A1 GLN 557 HG2 0.07 -0.01 -0.25 -0.04 2.40 2.16 1r17A1 GLN 557 HG3 0.10 0.15 -0.10 -0.04 2.39 2.49 1r17A1 GLN 557 HE21 0.15 -0.01 -0.20 -0.04 6.97 6.87 1r17A1 GLN 557 HE22 0.11 -0.00 -0.20 -0.04 7.69 7.56 1r17A1 THR 558 H 0.04 0.75 0.29 -0.55 8.28 8.81 1r17A1 THR 558 HA -0.00 0.23 1.13 -0.75 4.39 4.99 1r17A1 THR 558 HB 0.02 -0.01 0.03 -0.04 4.32 4.32 1r17A1 THR 558 HG23 0.01 0.01 -0.13 -0.04 1.22 1.07 1r17A1 VAL 559 H 0.03 0.82 0.44 -0.55 8.24 8.98 1r17A1 VAL 559 HA 0.02 0.35 1.19 -0.75 4.13 4.93 1r17A1 VAL 559 HB 0.02 -0.05 -0.00 -0.04 2.12 2.05 1r17A1 VAL 559 HG13 0.00 0.00 -0.15 -0.04 0.97 0.78 1r17A1 VAL 559 HG23 -0.01 -0.00 -0.27 -0.04 0.95 0.62 1r17A1 THR 560 H 0.02 0.67 0.37 -0.55 8.28 8.79 1r17A1 THR 560 HA 0.03 0.26 1.10 -0.75 4.39 5.03 1r17A1 THR 560 HB 0.02 -0.06 0.09 -0.04 4.32 4.32 1r17A1 THR 560 HG23 0.03 -0.00 -0.25 -0.04 1.22 0.95 1r17A1 MET 561 H 0.02 0.71 0.35 -0.55 8.47 9.01 1r17A1 MET 561 HA -0.02 0.29 1.14 -0.75 4.52 5.18 1r17A1 MET 561 HB2 -0.04 -0.02 0.01 -0.04 2.15 2.06 1r17A1 MET 561 HB3 0.00 -0.05 0.12 -0.04 2.03 2.07 1r17A1 MET 561 HG2 -0.02 -0.01 -0.26 -0.04 2.63 2.30 1r17A1 MET 561 HG3 -0.09 0.06 -0.02 -0.04 2.56 2.47 1r17A1 MET 561 HE3 -0.05 0.06 -0.04 -0.04 2.10 2.03 1r17A1 GLN 562 H -0.02 0.80 0.46 -0.55 8.47 9.17 1r17A1 GLN 562 HA 0.04 0.32 1.22 -0.75 4.36 5.19 1r17A1 GLN 562 HB2 -0.08 -0.06 -0.03 -0.04 2.15 1.94 1r17A1 GLN 562 HB3 -0.09 -0.04 0.17 -0.04 2.02 2.02 1r17A1 GLN 562 HG2 -0.12 0.05 -0.23 -0.04 2.40 2.07 1r17A1 GLN 562 HG3 -0.07 0.03 -0.00 -0.04 2.39 2.31 1r17A1 GLN 562 HE21 -0.61 -0.02 -0.07 -0.04 6.97 6.23 1r17A1 GLN 562 HE22 -0.35 0.05 -0.13 -0.04 7.69 7.21 1r17A1 THR 563 H 0.09 0.53 0.38 -0.55 8.28 8.73 1r17A1 THR 563 HA 0.03 0.37 0.75 -0.75 4.39 4.78 1r17A1 THR 563 HB 0.04 0.02 -0.01 -0.04 4.32 4.34 1r17A1 THR 563 HG23 0.03 0.01 -0.41 -0.04 1.22 0.81 1r17A1 THR 564 H 0.05 0.63 0.11 -0.55 8.28 8.52 1r17A1 THR 564 HA 0.15 0.16 0.81 -0.75 4.39 4.76 1r17A1 THR 564 HB 0.04 -0.08 -0.08 -0.04 4.32 4.16 1r17A1 THR 564 HG23 0.06 -0.02 -0.37 -0.04 1.22 0.85 1r17A1 ILE 565 H 0.08 0.64 0.31 -0.55 8.25 8.72 1r17A1 ILE 565 HA 0.03 0.19 0.89 -0.75 4.18 4.54 1r17A1 ILE 565 HB 0.02 -0.02 0.10 -0.04 1.89 1.94 1r17A1 ILE 565 HG12 0.01 -0.00 -0.17 -0.04 1.49 1.29 1r17A1 ILE 565 HG13 0.04 0.16 -0.14 -0.04 1.21 1.23 1r17A1 ILE 565 HG23 0.03 0.00 -0.12 -0.04 0.93 0.80 1r17A1 ILE 565 HD13 0.01 -0.01 -0.30 -0.04 0.88 0.54 1r17A1 ASN 566 H 0.05 0.34 -0.09 -0.55 8.53 8.28 1r17A1 ASN 566 HA 0.06 0.17 0.79 -0.75 4.76 5.03 1r17A1 ASN 566 HB2 0.04 0.15 -0.10 -0.04 2.88 2.93 1r17A1 ASN 566 HB3 0.05 -0.13 0.20 -0.04 2.79 2.87 1r17A1 ASN 566 HD21 0.08 0.05 0.03 -0.04 7.03 7.14 1r17A1 ASN 566 HD22 0.04 0.09 0.02 -0.04 7.74 7.85 1r17A1 GLU 567 H -0.01 0.26 0.03 -0.55 8.60 8.33 1r17A1 GLU 567 HA -0.05 0.11 0.35 -0.75 4.29 3.94 1r17A1 GLU 567 HB2 -0.25 0.06 0.04 -0.04 2.09 1.90 1r17A1 GLU 567 HB3 -0.11 0.04 0.06 -0.04 1.99 1.94 1r17A1 GLU 567 HG2 -0.89 0.02 -0.07 -0.04 2.34 1.36 1r17A1 GLU 567 HG3 -0.25 0.06 0.00 -0.04 2.34 2.11 1r17A1 TYR 568 H 0.12 -0.01 -0.26 -0.55 8.29 7.59 1r17A1 TYR 568 HA 0.02 0.22 0.66 -0.75 4.56 4.69 1r17A1 TYR 568 HB2 0.01 -0.06 0.06 -0.04 3.06 3.03 1r17A1 TYR 568 HB3 0.01 0.06 0.01 -0.04 2.98 3.02 1r17A1 TYR 568 HD2 0.01 -0.01 0.02 -0.04 7.15 7.13 1r17A1 TYR 568 HE2 0.01 0.02 -0.01 -0.04 6.85 6.83 1r17A1 THR 569 H 0.13 -0.03 -0.05 -0.55 8.28 7.78 1r17A1 THR 569 HA 0.07 0.24 0.76 -0.75 4.39 4.71 1r17A1 THR 569 HB 0.04 0.06 0.09 -0.04 4.32 4.47 1r17A1 THR 569 HG23 0.06 0.00 -0.02 -0.04 1.22 1.22 1r17A1 GLY 570 H 0.06 0.46 -0.01 -0.55 8.43 8.40 1r17A1 GLY 570 HA2 0.07 0.02 0.24 -0.51 4.01 3.83 1r17A1 GLY 570 HA3 0.08 0.12 0.46 -0.51 4.01 4.17 1r17A1 GLU 571 H 0.05 -0.08 -0.29 -0.55 8.60 7.74 1r17A1 GLU 571 HA -0.07 0.08 0.37 -0.75 4.29 3.91 1r17A1 GLU 571 HB2 -0.02 0.02 0.07 -0.04 2.09 2.12 1r17A1 GLU 571 HB3 0.01 -0.13 0.08 -0.04 1.99 1.91 1r17A1 GLU 571 HG2 -0.08 0.07 -0.21 -0.04 2.34 2.08 1r17A1 GLU 571 HG3 -0.14 0.04 0.05 -0.04 2.34 2.26 1r17A1 PHE 572 H -0.47 0.15 0.26 -0.55 8.34 7.73 1r17A1 PHE 572 HA 0.01 0.01 1.18 -0.75 4.62 5.07 1r17A1 PHE 572 HB2 0.01 0.12 0.14 -0.04 3.15 3.37 1r17A1 PHE 572 HB3 0.01 0.06 -0.09 -0.04 3.06 3.00 1r17A1 PHE 572 HD2 0.01 0.12 -0.17 -0.04 7.28 7.21 1r17A1 PHE 572 HE2 0.01 -0.01 -0.08 -0.04 7.38 7.26 1r17A1 PHE 572 HZ 0.01 -0.02 -0.05 -0.04 7.32 7.22 1r17A1 ARG 573 H 0.26 0.64 0.44 -0.55 8.46 9.24 1r17A1 ARG 573 HA 0.08 0.13 0.81 -0.75 4.34 4.61 1r17A1 ARG 573 HB2 0.07 -0.05 0.06 -0.04 1.90 1.94 1r17A1 ARG 573 HB3 0.06 0.08 0.05 -0.04 1.80 1.95 1r17A1 ARG 573 HG2 0.02 -0.05 -0.42 -0.04 1.67 1.18 1r17A1 ARG 573 HG3 0.02 -0.05 -0.12 -0.04 1.67 1.47 1r17A1 ARG 573 HD2 0.01 0.00 0.04 -0.04 3.22 3.23 1r17A1 ARG 573 HD3 -0.02 0.11 0.15 -0.04 3.22 3.42 1r17A1 THR 574 H 0.10 0.22 0.22 -0.55 8.28 8.28 1r17A1 THR 574 HA 0.09 0.40 1.16 -0.75 4.39 5.29 1r17A1 THR 574 HB 0.07 0.01 -0.06 -0.04 4.32 4.30 1r17A1 THR 574 HG23 0.20 -0.02 -0.24 -0.04 1.22 1.12 1r17A1 ALA 575 H 0.05 0.57 0.30 -0.55 8.40 8.78 1r17A1 ALA 575 HA 0.05 0.12 0.71 -0.75 4.34 4.47 1r17A1 ALA 575 HB3 0.07 0.01 -0.22 -0.04 1.41 1.23 1r17A1 SER 576 H 0.04 0.18 0.14 -0.55 8.46 8.27 1r17A1 SER 576 HA 0.06 0.32 1.27 -0.75 4.49 5.38 1r17A1 SER 576 HB2 0.01 -0.03 0.01 -0.04 3.95 3.90 1r17A1 SER 576 HB3 0.02 0.03 0.06 -0.04 3.93 4.00 1r17A1 TYR 577 H 0.09 0.65 0.42 -0.55 8.29 8.90 1r17A1 TYR 577 HA -0.04 0.12 0.72 -0.75 4.56 4.61 1r17A1 TYR 577 HB2 -0.05 -0.03 -0.30 -0.04 3.06 2.65 1r17A1 TYR 577 HB3 -0.08 -0.04 -0.13 -0.04 2.98 2.69 1r17A1 TYR 577 HD2 -0.08 0.06 0.02 -0.04 7.15 7.11 1r17A1 TYR 577 HE2 -0.07 0.09 0.20 -0.04 6.85 7.03 1r17A1 ASP 578 H -0.10 0.33 0.25 -0.55 8.40 8.33 1r17A1 ASP 578 HA -0.04 0.24 0.83 -0.75 4.63 4.91 1r17A1 ASP 578 HB2 -0.03 0.05 -0.02 -0.04 2.71 2.66 1r17A1 ASP 578 HB3 -0.02 -0.03 -0.14 -0.04 2.70 2.46 1r17A1 ASN 579 H -0.23 0.49 0.30 -0.55 8.53 8.55 1r17A1 ASN 579 HA -0.15 0.22 0.95 -0.75 4.76 5.03 1r17A1 ASN 579 HB2 -1.36 -0.04 -0.00 -0.04 2.88 1.43 1r17A1 ASN 579 HB3 -0.72 0.01 0.03 -0.04 2.79 2.07 1r17A1 ASN 579 HD21 -0.11 0.50 0.03 -0.04 7.03 7.41 1r17A1 ASN 579 HD22 -0.12 0.04 0.17 -0.04 7.74 7.79 1r17A1 THR 580 H 0.02 0.29 0.20 -0.55 8.28 8.24 1r17A1 THR 580 HA 0.26 0.35 1.01 -0.75 4.39 5.25 1r17A1 THR 580 HB 0.07 -0.03 0.03 -0.04 4.32 4.34 1r17A1 THR 580 HG23 0.09 0.06 -0.03 -0.04 1.22 1.30 1r17A1 ILE 581 H 0.20 0.45 0.25 -0.55 8.25 8.60 1r17A1 ILE 581 HA 0.15 0.00 0.54 -0.75 4.18 4.12 1r17A1 ILE 581 HB 0.05 0.25 0.16 -0.04 1.89 2.31 1r17A1 ILE 581 HG12 -0.19 0.08 0.06 -0.04 1.49 1.40 1r17A1 ILE 581 HG13 -0.27 -0.02 0.04 -0.04 1.21 0.91 1r17A1 ILE 581 HG23 -0.01 -0.04 -0.15 -0.04 0.93 0.69 1r17A1 ILE 581 HD13 -0.32 -0.01 -0.02 -0.04 0.88 0.48 1r17A1 ALA 582 H 0.06 0.19 0.23 -0.55 8.40 8.33 1r17A1 ALA 582 HA 0.07 0.14 0.76 -0.75 4.34 4.55 1r17A1 ALA 582 HB3 0.05 0.03 0.01 -0.04 1.41 1.46 1r17A1 PHE 583 H -0.21 0.31 0.20 -0.55 8.34 8.09 1r17A1 PHE 583 HA 0.05 0.09 0.62 -0.75 4.62 4.63 1r17A1 PHE 583 HB2 -0.02 0.05 0.12 -0.04 3.15 3.25 1r17A1 PHE 583 HB3 -0.08 0.03 -0.26 -0.04 3.06 2.72 1r17A1 PHE 583 HD2 0.07 0.03 -0.31 -0.04 7.28 7.03 1r17A1 PHE 583 HE2 0.11 -0.07 -0.06 -0.04 7.38 7.32 1r17A1 PHE 583 HZ 0.09 0.02 -0.02 -0.04 7.32 7.38 1r17A1 SER 584 H 0.30 0.26 0.23 -0.55 8.46 8.70 1r17A1 SER 584 HA 0.04 0.16 0.76 -0.75 4.49 4.69 1r17A1 SER 584 HB2 -0.02 0.04 0.13 -0.04 3.95 4.06 1r17A1 SER 584 HB3 0.02 0.06 -0.03 -0.04 3.93 3.94 1r17A1 THR 585 H 0.06 0.21 0.20 -0.55 8.28 8.21 1r17A1 THR 585 HA 0.08 0.20 0.99 -0.75 4.39 4.91 1r17A1 THR 585 HB 0.08 0.07 0.15 -0.04 4.32 4.58 1r17A1 THR 585 HG23 0.21 -0.01 -0.19 -0.04 1.22 1.19 1r17A1 SER 586 H 0.04 0.22 0.28 -0.55 8.46 8.44 1r17A1 SER 586 HA 0.01 0.31 1.03 -0.75 4.49 5.08 1r17A1 SER 586 HB2 0.02 0.01 0.14 -0.04 3.95 4.07 1r17A1 SER 586 HB3 0.02 0.07 0.25 -0.04 3.93 4.22 1r17A1 SER 587 H 0.02 0.56 0.38 -0.55 8.46 8.88 1r17A1 SER 587 HA 0.03 0.12 0.74 -0.75 4.49 4.63 1r17A1 SER 587 HB2 0.02 0.01 0.06 -0.04 3.95 4.00 1r17A1 SER 587 HB3 0.03 0.06 -0.18 -0.04 3.93 3.79 1r17A1 GLY 588 H 0.01 0.30 0.19 -0.55 8.43 8.39 1r17A1 GLY 588 HA2 -0.04 0.25 1.00 -0.51 4.01 4.71 1r17A1 GLY 588 HA3 -0.03 0.03 0.23 -0.51 4.01 3.73 1r17A1 GLN 589 H -0.04 0.72 0.40 -0.55 8.47 8.99 1r17A1 GLN 589 HA -0.06 0.33 1.12 -0.75 4.36 5.00 1r17A1 GLY 590 H -0.10 0.55 0.31 -0.55 8.43 8.64 1r17A1 GLY 590 HA2 -0.14 0.17 0.80 -0.51 4.01 4.34 1r17A1 GLY 590 HA3 -0.16 -0.02 0.30 -0.51 4.01 3.62 1r17A1 GLN 591 H -0.07 0.56 0.32 -0.55 8.47 8.73 1r17A1 GLN 591 HA -0.02 -0.08 0.55 -0.75 4.36 4.05 1r17A1 GLN 591 HB2 -0.04 0.08 -0.15 -0.04 2.15 2.00 1r17A1 GLN 591 HB3 -0.02 0.03 -0.00 -0.04 2.02 1.98 1r17A1 GLN 591 HG2 -0.01 -0.01 0.03 -0.04 2.40 2.38 1r17A1 GLN 591 HG3 0.01 0.14 -0.04 -0.04 2.39 2.45 1r17A1 GLN 591 HE21 -0.03 -0.10 0.12 -0.04 6.97 6.92 1r17A1 GLN 591 HE22 0.01 0.51 0.23 -0.04 7.69 8.39 1r17A1 GLY 592 H 0.04 0.16 0.20 -0.55 8.43 8.28 1r17A1 GLY 592 HA2 0.08 0.34 0.72 -0.51 4.01 4.64 1r17A1 GLY 592 HA3 0.14 -0.01 0.21 -0.51 4.01 3.84 1r17A1 ASP 593 H 0.10 0.76 0.26 -0.55 8.40 8.97 1r17A1 ASP 593 HA 0.11 0.13 0.90 -0.75 4.63 5.02 1r17A1 ASP 593 HB2 0.04 -0.04 -0.02 -0.04 2.71 2.65 1r17A1 ASP 593 HB3 0.04 0.05 -0.06 -0.04 2.70 2.69 1r17A1 LEU 594 H 0.09 0.13 0.13 -0.55 8.37 8.17 1r17A1 LEU 594 HA -0.23 0.21 0.71 -0.75 4.35 4.29 1r17A1 PRO 595 HA -0.03 0.00 0.32 -0.51 4.44 4.23 1r17A1 PRO 595 HB2 -0.06 -0.00 -0.01 -0.04 2.28 2.16 1r17A1 PRO 595 HB3 -0.04 0.01 0.07 -0.04 2.02 2.02 1r17A1 PRO 595 HG2 -0.09 0.09 0.05 -0.04 2.03 2.04 1r17A1 PRO 595 HG3 -0.06 -0.06 0.06 -0.04 2.03 1.93 1r17A1 PRO 595 HD2 -0.19 0.12 0.28 -0.04 3.68 3.85 1r17A1 PRO 595 HD3 -0.15 0.19 0.54 -0.04 3.65 4.19 1r17A1 PRO 596 HA -0.03 0.23 0.62 -0.51 4.44 4.75