============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 62 rings ring int. center anis. iso. PHE 5 1.000 12.179 15.747 -3.435 -99.200 -91.000 TYR 31 0.840 17.507 35.078 12.167 -99.200 -91.000 HIS 32 0.900 20.526 39.455 12.148 -99.200 -91.000 HIS 45 0.900 -1.752 23.716 -8.338 -99.200 -91.000 PHE 48 1.000 5.690 21.909 -7.086 -99.200 -91.000 PHE 49 1.000 15.963 21.614 -3.110 -99.200 -91.000 PHE 61 1.000 10.193 31.359 -4.779 -99.200 -91.000 TRP 64 1.040 3.775 32.576 -4.271 -99.200 -91.000 TRP6 64 1.020 5.053 31.416 -2.649 -99.200 -91.000 PHE 75 1.000 9.861 25.258 13.484 -99.200 -91.000 TRP 86 1.040 20.726 40.526 7.112 -99.200 -91.000 TRP6 86 1.020 22.483 42.076 7.480 -99.200 -91.000 PHE 96 1.000 0.303 27.186 11.575 -99.200 -91.000 TYR 103 0.840 6.955 30.714 23.299 -99.200 -91.000 TYR 123 0.840 3.804 14.479 9.683 -99.200 -91.000 TYR 133 0.840 20.286 20.999 8.053 -99.200 -91.000 HIS 150 0.900 15.414 18.040 7.319 -99.200 -91.000 TRP 159 1.040 -0.478 20.906 2.399 -99.200 -91.000 TRP6 159 1.020 -1.076 23.044 1.582 -99.200 -91.000 PHE 165 1.000 1.136 22.041 16.178 -99.200 -91.000 PHE 194 1.000 17.756 44.449 6.922 -99.200 -91.000 TYR 223 0.840 48.669 37.550 39.960 -99.200 -91.000 PHE 230 1.000 45.275 33.735 42.970 -99.200 -91.000 PHE 243 1.000 36.810 30.475 50.961 -99.200 -91.000 TYR 258 0.840 37.770 25.592 49.782 -99.200 -91.000 TYR 271 0.840 36.624 37.507 58.758 -99.200 -91.000 HIS 272 0.900 44.608 39.306 53.057 -99.200 -91.000 HIS 280 0.900 38.757 47.881 41.037 -99.200 -91.000 TYR 281 0.840 40.989 39.778 37.827 -99.200 -91.000 TYR 291 0.840 28.140 43.340 29.714 -99.200 -91.000 HIS 307 0.900 22.430 44.127 11.967 -99.200 -91.000 PHE 310 1.000 15.215 41.718 20.469 -99.200 -91.000 PHE 344 1.000 25.179 48.939 22.894 -99.200 -91.000 TRP 351 1.040 18.045 60.027 12.440 -99.200 -91.000 TRP6 351 1.020 16.689 58.115 12.101 -99.200 -91.000 PHE 354 1.000 11.033 58.561 23.550 -99.200 -91.000 TYR 358 0.840 4.426 49.272 29.825 -99.200 -91.000 HIS 368 0.900 -6.544 43.738 35.662 -99.200 -91.000 PHE 379 1.000 1.151 49.938 41.846 -99.200 -91.000 HIS 386 0.900 9.656 48.983 45.791 -99.200 -91.000 PHE 394 1.000 9.168 47.156 57.854 -99.200 -91.000 PHE 414 1.000 12.363 43.448 42.838 -99.200 -91.000 TYR 418 0.840 11.629 37.862 41.823 -99.200 -91.000 TYR 423 0.840 8.225 23.985 49.710 -99.200 -91.000 PHE 439 1.000 9.675 41.905 59.273 -99.200 -91.000 TYR 443 0.840 2.476 42.118 50.475 -99.200 -91.000 PHE 444 1.000 0.651 36.734 51.757 -99.200 -91.000 PHE 447 1.000 -0.375 45.688 50.216 -99.200 -91.000 TYR 453 0.840 -2.375 35.894 41.740 -99.200 -91.000 TYR 466 0.840 -4.672 25.479 31.630 -99.200 -91.000 HIS 472 0.900 -7.596 34.714 26.883 -99.200 -91.000 TYR 476 0.840 -0.591 22.671 29.427 -99.200 -91.000 PHE 485 1.000 8.807 21.603 51.866 -99.200 -91.000 PHE 490 1.000 12.913 25.095 42.202 -99.200 -91.000 HIS 527 0.900 14.463 52.935 12.829 -99.200 -91.000 HIS 533 0.900 13.507 41.089 29.590 -99.200 -91.000 TYR 570 0.840 8.513 61.201 28.413 -99.200 -91.000 HIS 571 0.900 14.320 59.234 31.718 -99.200 -91.000 TYR 572 0.840 14.628 63.911 24.449 -99.200 -91.000 TRP 576 1.040 20.274 52.109 25.994 -99.200 -91.000 TRP6 576 1.020 20.668 49.809 25.620 -99.200 -91.000 TYR 577 0.840 26.076 57.425 30.847 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ua0A1 ALA 297 HA -0.01 -0.14 0.20 -0.75 4.34 3.65 1ua0A1 ALA 297 HB3 -0.01 -0.01 0.02 -0.04 1.41 1.37 1ua0A1 ALA 298 H -0.00 0.00 0.05 -0.55 8.40 7.91 1ua0A1 ALA 298 HA 0.03 0.01 0.31 -0.75 4.34 3.93 1ua0A1 ALA 298 HB3 0.01 -0.00 0.03 -0.04 1.41 1.41 1ua0A1 MET 299 H 0.09 0.08 0.15 -0.55 8.47 8.25 1ua0A1 MET 299 HA 0.05 0.15 0.80 -0.75 4.52 4.77 1ua0A1 MET 299 HB2 0.07 0.06 0.08 -0.04 2.15 2.31 1ua0A1 MET 299 HB3 0.12 -0.07 0.11 -0.04 2.03 2.15 1ua0A1 MET 299 HG2 0.11 0.14 -0.21 -0.04 2.63 2.63 1ua0A1 MET 299 HG3 0.07 -0.02 0.06 -0.04 2.56 2.62 1ua0A1 MET 299 HE3 0.10 0.02 0.02 -0.04 2.10 2.19 1ua0A1 ALA 300 H 0.03 0.14 0.13 -0.55 8.40 8.15 1ua0A1 ALA 300 HA -0.08 0.06 0.47 -0.75 4.34 4.03 1ua0A1 ALA 300 HB3 -0.04 0.01 0.07 -0.04 1.41 1.41 1ua0A1 PHE 301 H -0.29 0.26 0.22 -0.55 8.34 7.98 1ua0A1 PHE 301 HA -0.17 0.08 0.46 -0.75 4.62 4.24 1ua0A1 PHE 301 HB2 -0.07 -0.02 -0.18 -0.04 3.15 2.84 1ua0A1 PHE 301 HB3 -0.06 0.19 -0.22 -0.04 3.06 2.93 1ua0A1 PHE 301 HD2 0.00 0.14 -0.49 -0.04 7.28 6.89 1ua0A1 PHE 301 HE2 -0.06 -0.03 -0.11 -0.04 7.38 7.15 1ua0A1 PHE 301 HZ -0.12 -0.02 -0.10 -0.04 7.32 7.04 1ua0A1 THR 302 H -0.03 0.76 0.38 -0.55 8.28 8.84 1ua0A1 THR 302 HA -0.04 0.12 0.86 -0.75 4.39 4.58 1ua0A1 THR 302 HB 0.09 0.00 0.25 -0.04 4.32 4.62 1ua0A1 THR 302 HG23 0.12 -0.01 -0.16 -0.04 1.22 1.12 1ua0A1 LEU 303 H 0.02 0.22 0.12 -0.55 8.37 8.19 1ua0A1 LEU 303 HA 0.43 0.11 0.72 -0.75 4.35 4.85 1ua0A1 LEU 303 HB2 0.09 0.01 0.12 -0.04 1.64 1.81 1ua0A1 LEU 303 HB3 0.09 -0.01 0.23 -0.04 1.64 1.91 1ua0A1 LEU 303 HG 0.31 -0.01 -0.00 -0.04 1.64 1.89 1ua0A1 LEU 303 HD13 0.05 -0.01 -0.03 -0.04 0.93 0.89 1ua0A1 LEU 303 HD23 0.28 0.04 -0.11 -0.04 0.89 1.06 1ua0A1 ALA 304 H 0.21 0.40 0.21 -0.55 8.40 8.67 1ua0A1 ALA 304 HA 0.07 0.00 0.47 -0.75 4.34 4.13 1ua0A1 ALA 304 HB3 0.04 0.04 0.09 -0.04 1.41 1.54 1ua0A1 ASP 305 H 0.01 0.07 0.24 -0.55 8.40 8.17 1ua0A1 ASP 305 HA 0.01 0.16 0.82 -0.75 4.63 4.87 1ua0A1 ASP 305 HB2 0.00 -0.03 0.11 -0.04 2.71 2.75 1ua0A1 ASP 305 HB3 -0.00 0.00 0.08 -0.04 2.70 2.74 1ua0A1 ARG 306 H -0.03 0.09 0.15 -0.55 8.46 8.12 1ua0A1 ARG 306 HA -0.07 0.16 0.61 -0.75 4.34 4.29 1ua0A1 ARG 306 HB2 -0.04 0.04 0.07 -0.04 1.90 1.93 1ua0A1 ARG 306 HB3 -0.03 0.06 -0.19 -0.04 1.80 1.60 1ua0A1 ARG 306 HG2 -0.03 -0.14 -0.04 -0.04 1.67 1.42 1ua0A1 ARG 306 HG3 -0.05 0.07 -0.40 -0.04 1.67 1.26 1ua0A1 ARG 306 HD2 -0.02 -0.02 -0.07 -0.04 3.22 3.06 1ua0A1 ARG 306 HD3 -0.03 0.05 -0.06 -0.04 3.22 3.15 1ua0A1 VAL 307 H -0.09 0.18 0.07 -0.55 8.24 7.85 1ua0A1 VAL 307 HA -0.18 0.08 0.56 -0.75 4.13 3.83 1ua0A1 VAL 307 HB -0.07 -0.03 0.07 -0.04 2.12 2.06 1ua0A1 VAL 307 HG13 -0.07 0.01 -0.20 -0.04 0.97 0.67 1ua0A1 VAL 307 HG23 -0.24 0.02 -0.04 -0.04 0.95 0.65 1ua0A1 THR 308 H -0.22 0.15 0.15 -0.55 8.28 7.81 1ua0A1 THR 308 HA -0.10 0.27 0.90 -0.75 4.39 4.71 1ua0A1 THR 308 HB -0.11 -0.06 0.09 -0.04 4.32 4.20 1ua0A1 THR 308 HG23 -0.06 0.06 -0.15 -0.04 1.22 1.02 1ua0A1 GLU 309 H -0.10 0.19 0.12 -0.55 8.60 8.26 1ua0A1 GLU 309 HA -0.11 0.15 0.33 -0.75 4.29 3.90 1ua0A1 GLU 309 HB2 -0.07 0.03 0.12 -0.04 2.09 2.13 1ua0A1 GLU 309 HB3 -0.10 -0.02 0.06 -0.04 1.99 1.89 1ua0A1 GLU 309 HG2 -0.05 0.02 -0.04 -0.04 2.34 2.24 1ua0A1 GLU 309 HG3 -0.06 0.02 -0.11 -0.04 2.34 2.15 1ua0A1 GLU 310 H -0.19 0.09 -0.15 -0.55 8.60 7.80 1ua0A1 GLU 310 HA -0.27 0.13 0.33 -0.75 4.29 3.73 1ua0A1 GLU 310 HB2 -0.33 0.02 0.06 -0.04 2.09 1.80 1ua0A1 GLU 310 HB3 -0.40 0.02 0.05 -0.04 1.99 1.63 1ua0A1 GLU 310 HG2 -0.13 -0.10 -0.04 -0.04 2.34 2.04 1ua0A1 GLU 310 HG3 -0.20 0.03 -0.26 -0.04 2.34 1.87 1ua0A1 MET 311 H -0.35 0.30 -0.76 -0.55 8.47 7.11 1ua0A1 MET 311 HA -0.69 0.09 0.48 -0.75 4.52 3.64 1ua0A1 MET 311 HB2 -0.41 0.24 0.04 -0.04 2.15 1.98 1ua0A1 MET 311 HB3 -0.53 0.02 -0.01 -0.04 2.03 1.47 1ua0A1 MET 311 HG2 -1.70 0.05 -0.10 -0.04 2.63 0.84 1ua0A1 MET 311 HG3 -0.72 -0.12 -0.08 -0.04 2.56 1.61 1ua0A1 MET 311 HE3 -0.13 0.07 0.06 -0.04 2.10 2.05 1ua0A1 LEU 312 H -0.30 0.45 -0.28 -0.55 8.37 7.70 1ua0A1 LEU 312 HA -1.41 0.24 0.76 -0.75 4.35 3.19 1ua0A1 LEU 312 HB2 -0.14 0.02 0.11 -0.04 1.64 1.59 1ua0A1 LEU 312 HB3 -0.20 0.04 0.12 -0.04 1.64 1.56 1ua0A1 LEU 312 HG -0.27 0.01 -0.13 -0.04 1.64 1.21 1ua0A1 LEU 312 HD13 -0.02 -0.02 -0.17 -0.04 0.93 0.68 1ua0A1 LEU 312 HD23 -0.46 0.02 -0.25 -0.04 0.89 0.16 1ua0A1 ALA 313 H -0.10 0.12 -0.52 -0.55 8.40 7.36 1ua0A1 ALA 313 HA 0.15 0.02 0.35 -0.75 4.34 4.11 1ua0A1 ALA 313 HB3 0.15 0.01 0.09 -0.04 1.41 1.61 1ua0A1 ASP 314 H 0.17 0.05 0.16 -0.55 8.40 8.23 1ua0A1 ASP 314 HA 0.21 0.18 0.51 -0.75 4.63 4.78 1ua0A1 ASP 314 HB2 0.09 0.11 0.22 -0.04 2.71 3.09 1ua0A1 ASP 314 HB3 0.11 -0.02 0.14 -0.04 2.70 2.89 1ua0A1 LYS 315 H 0.23 0.05 -0.29 -0.55 8.42 7.85 1ua0A1 LYS 315 HA 0.21 0.45 0.71 -0.75 4.32 4.94 1ua0A1 LYS 315 HB2 0.14 0.05 -0.06 -0.04 1.87 1.97 1ua0A1 LYS 315 HB3 0.27 -0.13 0.05 -0.04 1.79 1.93 1ua0A1 LYS 315 HG2 0.42 -0.02 -0.22 -0.04 1.46 1.60 1ua0A1 LYS 315 HG3 0.16 0.06 0.02 -0.04 1.46 1.66 1ua0A1 LYS 315 HD2 0.02 0.02 -0.02 -0.04 1.69 1.67 1ua0A1 LYS 315 HD3 0.01 -0.06 -0.05 -0.04 1.68 1.55 1ua0A1 LYS 315 HE2 -0.20 -0.02 -0.05 -0.04 2.99 2.68 1ua0A1 LYS 315 HE3 -0.26 -0.01 -0.08 -0.04 2.99 2.59 1ua0A1 ALA 316 H 0.34 0.54 0.29 -0.55 8.40 9.02 1ua0A1 ALA 316 HA 0.29 0.05 0.70 -0.75 4.34 4.62 1ua0A1 ALA 316 HB3 0.24 0.03 -0.12 -0.04 1.41 1.53 1ua0A1 ALA 317 H 0.11 0.68 0.45 -0.55 8.40 9.09 1ua0A1 ALA 317 HA 0.29 0.15 0.93 -0.75 4.34 4.95 1ua0A1 ALA 317 HB3 0.30 -0.04 0.19 -0.04 1.41 1.82 1ua0A1 LEU 318 H 0.18 0.61 0.36 -0.55 8.37 8.97 1ua0A1 LEU 318 HA 0.18 0.31 1.15 -0.75 4.35 5.23 1ua0A1 LEU 318 HB2 0.37 0.07 -0.13 -0.04 1.64 1.91 1ua0A1 LEU 318 HB3 0.16 -0.05 0.02 -0.04 1.64 1.73 1ua0A1 LEU 318 HG 0.16 -0.12 -0.40 -0.04 1.64 1.25 1ua0A1 LEU 318 HD13 0.41 0.04 -0.06 -0.04 0.93 1.28 1ua0A1 LEU 318 HD23 0.12 0.01 -0.14 -0.04 0.89 0.84 1ua0A1 VAL 319 H 0.11 0.69 0.33 -0.55 8.24 8.82 1ua0A1 VAL 319 HA 0.08 0.11 0.93 -0.75 4.13 4.49 1ua0A1 VAL 319 HB 0.04 -0.03 0.19 -0.04 2.12 2.29 1ua0A1 VAL 319 HG13 0.03 -0.02 -0.12 -0.04 0.97 0.82 1ua0A1 VAL 319 HG23 0.03 0.00 -0.19 -0.04 0.95 0.76 1ua0A1 VAL 320 H 0.06 0.23 -0.00 -0.55 8.24 7.98 1ua0A1 VAL 320 HA 0.06 0.20 0.86 -0.75 4.13 4.49 1ua0A1 VAL 320 HB 0.04 -0.06 0.17 -0.04 2.12 2.22 1ua0A1 VAL 320 HG13 0.05 0.03 -0.09 -0.04 0.97 0.91 1ua0A1 VAL 320 HG23 0.12 0.01 -0.17 -0.04 0.95 0.86 1ua0A1 GLU 321 H 0.05 0.50 0.06 -0.55 8.60 8.65 1ua0A1 GLU 321 HA 0.04 0.04 0.48 -0.75 4.29 4.10 1ua0A1 GLU 321 HB2 0.09 -0.02 -0.03 -0.04 2.09 2.09 1ua0A1 GLU 321 HB3 0.08 -0.06 0.07 -0.04 1.99 2.05 1ua0A1 GLU 321 HG2 0.17 -0.00 -0.14 -0.04 2.34 2.33 1ua0A1 GLU 321 HG3 0.00 0.02 -0.37 -0.04 2.34 1.95 1ua0A1 VAL 322 H 0.02 0.24 0.17 -0.55 8.24 8.11 1ua0A1 VAL 322 HA -0.01 0.27 0.95 -0.75 4.13 4.58 1ua0A1 VAL 322 HB 0.03 -0.06 0.13 -0.04 2.12 2.18 1ua0A1 VAL 322 HG13 0.05 0.06 -0.13 -0.04 0.97 0.91 1ua0A1 VAL 322 HG23 0.01 0.06 -0.17 -0.04 0.95 0.80 1ua0A1 VAL 323 H -0.09 0.16 0.06 -0.55 8.24 7.82 1ua0A1 VAL 323 HA -0.21 0.10 0.54 -0.75 4.13 3.81 1ua0A1 VAL 323 HB -0.19 0.01 0.03 -0.04 2.12 1.93 1ua0A1 VAL 323 HG13 -0.37 0.00 -0.18 -0.04 0.97 0.38 1ua0A1 VAL 323 HG23 -0.60 -0.01 -0.10 -0.04 0.95 0.19 1ua0A1 GLU 324 H -0.06 0.07 -0.06 -0.55 8.60 8.00 1ua0A1 GLU 324 HA -0.05 -0.01 0.34 -0.75 4.29 3.82 1ua0A1 GLU 324 HB2 -0.03 0.04 -0.04 -0.04 2.09 2.01 1ua0A1 GLU 324 HB3 -0.05 0.06 -0.10 -0.04 1.99 1.87 1ua0A1 GLU 324 HG2 -0.05 -0.08 0.05 -0.04 2.34 2.22 1ua0A1 GLU 324 HG3 -0.05 0.10 0.03 -0.04 2.34 2.38 1ua0A1 GLU 325 H -0.03 0.07 0.14 -0.55 8.60 8.24 1ua0A1 GLU 325 HA 0.01 0.09 0.33 -0.75 4.29 3.97 1ua0A1 GLU 325 HB2 -0.03 -0.05 0.11 -0.04 2.09 2.09 1ua0A1 GLU 325 HB3 -0.01 -0.02 0.00 -0.04 1.99 1.92 1ua0A1 GLU 325 HG2 0.01 0.08 0.08 -0.04 2.34 2.46 1ua0A1 GLU 325 HG3 -0.01 -0.01 0.09 -0.04 2.34 2.38 1ua0A1 ASN 326 H -0.06 0.07 -0.16 -0.55 8.53 7.82 1ua0A1 ASN 326 HA -0.26 0.07 0.60 -0.75 4.76 4.42 1ua0A1 ASN 326 HB2 -0.08 -0.05 0.07 -0.04 2.88 2.79 1ua0A1 ASN 326 HB3 -0.08 0.01 0.15 -0.04 2.79 2.83 1ua0A1 ASN 326 HD21 0.02 0.21 0.09 -0.04 7.03 7.30 1ua0A1 ASN 326 HD22 -0.04 -0.10 0.05 -0.04 7.74 7.61 1ua0A1 TYR 327 H -0.70 0.17 0.07 -0.55 8.29 7.28 1ua0A1 TYR 327 HA -0.09 0.13 0.37 -0.75 4.56 4.22 1ua0A1 TYR 327 HB2 -0.06 0.01 0.13 -0.04 3.06 3.10 1ua0A1 TYR 327 HB3 -0.06 0.07 0.03 -0.04 2.98 2.99 1ua0A1 TYR 327 HD2 -0.15 0.06 -0.14 -0.04 7.15 6.89 1ua0A1 TYR 327 HE2 -0.13 -0.01 -0.03 -0.04 6.85 6.64 1ua0A1 HIS 328 H -0.21 0.04 -0.44 -0.55 8.41 7.26 1ua0A1 HIS 328 HA -0.14 0.01 0.39 -0.75 4.63 4.14 1ua0A1 HIS 328 HB2 -0.21 -0.01 0.06 -0.04 3.26 3.07 1ua0A1 HIS 328 HB3 -0.49 0.06 -0.04 -0.04 3.20 2.68 1ua0A1 HIS 328 HD2 -0.09 -0.02 -0.01 -0.04 6.97 6.80 1ua0A1 HIS 328 HE1 0.43 -0.10 -0.31 -0.04 7.75 7.72 1ua0A1 ASP 329 H -1.56 0.15 0.21 -0.55 8.40 6.65 1ua0A1 ASP 329 HA -0.44 0.05 0.34 -0.75 4.63 3.83 1ua0A1 ASP 329 HB2 -1.93 -0.06 -0.22 -0.04 2.71 0.46 1ua0A1 ASP 329 HB3 -0.60 0.08 0.13 -0.04 2.70 2.27 1ua0A1 ALA 330 H -0.17 0.30 -0.36 -0.55 8.40 7.63 1ua0A1 ALA 330 HA -0.10 0.13 0.65 -0.75 4.34 4.27 1ua0A1 ALA 330 HB3 -0.04 0.01 -0.05 -0.04 1.41 1.29 1ua0A1 PRO 331 HA -0.00 0.14 0.51 -0.51 4.44 4.58 1ua0A1 PRO 331 HB2 -0.01 -0.08 -0.08 -0.04 2.28 2.07 1ua0A1 PRO 331 HB3 -0.00 0.04 0.03 -0.04 2.02 2.04 1ua0A1 PRO 331 HG2 -0.02 -0.01 0.06 -0.04 2.03 2.02 1ua0A1 PRO 331 HG3 -0.03 0.11 0.04 -0.04 2.03 2.11 1ua0A1 PRO 331 HD2 -0.04 -0.05 0.19 -0.04 3.68 3.75 1ua0A1 PRO 331 HD3 -0.05 0.19 0.23 -0.04 3.65 3.98 1ua0A1 ILE 332 H 0.01 0.21 0.12 -0.55 8.25 8.04 1ua0A1 ILE 332 HA 0.01 0.29 0.81 -0.75 4.18 4.54 1ua0A1 ILE 332 HB 0.02 -0.04 0.13 -0.04 1.89 1.96 1ua0A1 ILE 332 HG12 0.02 0.02 -0.19 -0.04 1.49 1.31 1ua0A1 ILE 332 HG13 0.03 0.09 -0.20 -0.04 1.21 1.08 1ua0A1 ILE 332 HG23 0.02 -0.04 -0.16 -0.04 0.93 0.71 1ua0A1 ILE 332 HD13 0.04 -0.00 -0.15 -0.04 0.88 0.72 1ua0A1 VAL 333 H 0.02 0.46 0.19 -0.55 8.24 8.36 1ua0A1 VAL 333 HA 0.04 0.12 0.61 -0.75 4.13 4.15 1ua0A1 VAL 333 HB 0.07 -0.01 0.11 -0.04 2.12 2.24 1ua0A1 VAL 333 HG13 -0.01 0.01 -0.04 -0.04 0.97 0.90 1ua0A1 VAL 333 HG23 0.06 0.02 -0.15 -0.04 0.95 0.85 1ua0A1 GLY 334 H 0.04 0.26 -0.06 -0.55 8.43 8.12 1ua0A1 GLY 334 HA2 -0.06 0.08 0.46 -0.51 4.01 3.98 1ua0A1 GLY 334 HA3 0.20 0.04 0.37 -0.51 4.01 4.11 1ua0A1 ILE 335 H -0.53 0.52 0.32 -0.55 8.25 8.02 1ua0A1 ILE 335 HA -0.02 0.37 1.14 -0.75 4.18 4.91 1ua0A1 ILE 335 HB -0.31 -0.04 0.00 -0.04 1.89 1.51 1ua0A1 ILE 335 HG12 0.03 0.06 -0.00 -0.04 1.49 1.54 1ua0A1 ILE 335 HG13 -0.08 -0.14 -0.55 -0.04 1.21 0.39 1ua0A1 ILE 335 HG23 0.02 0.01 -0.15 -0.04 0.93 0.77 1ua0A1 ILE 335 HD13 -0.03 0.00 -0.18 -0.04 0.88 0.63 1ua0A1 ALA 336 H 0.03 0.60 0.41 -0.55 8.40 8.90 1ua0A1 ALA 336 HA 0.01 0.28 1.09 -0.75 4.34 4.97 1ua0A1 ALA 336 HB3 0.04 -0.03 -0.10 -0.04 1.41 1.29 1ua0A1 VAL 337 H 0.09 0.68 0.37 -0.55 8.24 8.83 1ua0A1 VAL 337 HA 0.08 0.34 1.12 -0.75 4.13 4.93 1ua0A1 VAL 337 HB 0.04 -0.12 0.08 -0.04 2.12 2.07 1ua0A1 VAL 337 HG13 -0.09 0.05 -0.13 -0.04 0.97 0.77 1ua0A1 VAL 337 HG23 0.02 -0.01 -0.22 -0.04 0.95 0.70 1ua0A1 VAL 338 H -0.02 0.66 0.38 -0.55 8.24 8.72 1ua0A1 VAL 338 HA -0.15 0.28 1.17 -0.75 4.13 4.68 1ua0A1 VAL 338 HB -0.16 -0.03 0.11 -0.04 2.12 1.99 1ua0A1 VAL 338 HG13 -0.65 0.00 -0.08 -0.04 0.97 0.20 1ua0A1 VAL 338 HG23 -0.07 -0.03 -0.15 -0.04 0.95 0.67 1ua0A1 ASN 339 H -0.31 0.63 0.36 -0.55 8.53 8.67 1ua0A1 ASN 339 HA -1.36 0.16 0.70 -0.75 4.76 3.51 1ua0A1 ASN 339 HB2 -0.12 -0.02 0.33 -0.04 2.88 3.02 1ua0A1 ASN 339 HB3 -0.13 0.13 0.04 -0.04 2.79 2.78 1ua0A1 ASN 339 HD21 0.00 0.36 0.14 -0.04 7.03 7.48 1ua0A1 ASN 339 HD22 -0.05 0.02 -0.09 -0.04 7.74 7.58 1ua0A1 GLU 340 H -0.13 0.23 0.21 -0.55 8.60 8.37 1ua0A1 GLU 340 HA 0.03 0.10 0.40 -0.75 4.29 4.07 1ua0A1 GLU 340 HB2 -0.04 0.03 0.12 -0.04 2.09 2.15 1ua0A1 GLU 340 HB3 0.08 0.03 0.17 -0.04 1.99 2.22 1ua0A1 GLU 340 HG2 -0.43 -0.05 0.13 -0.04 2.34 1.95 1ua0A1 GLU 340 HG3 -0.99 0.04 -0.17 -0.04 2.34 1.18 1ua0A1 HIS 341 H -0.18 0.04 -0.32 -0.55 8.41 7.40 1ua0A1 HIS 341 HA 0.04 0.14 0.61 -0.75 4.63 4.67 1ua0A1 HIS 341 HB2 0.18 0.11 -0.02 -0.04 3.26 3.49 1ua0A1 HIS 341 HB3 0.14 -0.05 0.07 -0.04 3.20 3.31 1ua0A1 HIS 341 HD2 -0.01 0.26 0.12 -0.04 6.97 7.29 1ua0A1 HIS 341 HE1 0.04 0.02 -0.02 -0.04 7.75 7.74 1ua0A1 GLY 342 H -0.05 0.40 -0.13 -0.55 8.43 8.10 1ua0A1 GLY 342 HA2 -0.16 0.06 0.26 -0.51 4.01 3.66 1ua0A1 GLY 342 HA3 -0.30 0.14 0.81 -0.51 4.01 4.16 1ua0A1 ARG 343 H -0.44 0.17 0.21 -0.55 8.46 7.85 1ua0A1 ARG 343 HA -0.19 0.29 1.19 -0.75 4.34 4.88 1ua0A1 ARG 343 HB2 -0.04 -0.01 0.26 -0.04 1.90 2.06 1ua0A1 ARG 343 HB3 -0.06 0.02 0.10 -0.04 1.80 1.82 1ua0A1 ARG 343 HG2 -0.14 0.01 -0.12 -0.04 1.67 1.37 1ua0A1 ARG 343 HG3 -0.10 -0.05 0.02 -0.04 1.67 1.50 1ua0A1 ARG 343 HD2 0.03 0.24 0.03 -0.04 3.22 3.48 1ua0A1 ARG 343 HD3 -0.02 -0.02 -0.02 -0.04 3.22 3.12 1ua0A1 PHE 344 H 0.14 0.84 0.47 -0.55 8.34 9.25 1ua0A1 PHE 344 HA 0.13 0.18 1.16 -0.75 4.62 5.34 1ua0A1 PHE 344 HB2 -0.06 -0.03 0.01 -0.04 3.15 3.03 1ua0A1 PHE 344 HB3 -0.02 0.01 0.09 -0.04 3.06 3.10 1ua0A1 PHE 344 HD2 -0.05 0.12 -0.08 -0.04 7.28 7.23 1ua0A1 PHE 344 HE2 -0.05 -0.00 -0.23 -0.04 7.38 7.06 1ua0A1 PHE 344 HZ 0.00 0.03 -0.36 -0.04 7.32 6.95 1ua0A1 PHE 345 H 0.34 0.57 0.41 -0.55 8.34 9.10 1ua0A1 PHE 345 HA -0.02 0.29 1.13 -0.75 4.62 5.26 1ua0A1 PHE 345 HB2 -0.22 0.02 -0.00 -0.04 3.15 2.91 1ua0A1 PHE 345 HB3 0.12 -0.07 0.13 -0.04 3.06 3.21 1ua0A1 PHE 345 HD2 -0.02 -0.02 -0.10 -0.04 7.28 7.10 1ua0A1 PHE 345 HE2 0.01 -0.04 -0.12 -0.04 7.38 7.19 1ua0A1 PHE 345 HZ 0.01 0.06 0.02 -0.04 7.32 7.37 1ua0A1 LEU 346 H -0.70 0.76 0.30 -0.55 8.37 8.19 1ua0A1 LEU 346 HA -0.29 0.22 0.92 -0.75 4.35 4.45 1ua0A1 LEU 346 HB2 -0.44 -0.00 -0.07 -0.04 1.64 1.08 1ua0A1 LEU 346 HB3 -0.41 0.02 -0.11 -0.04 1.64 1.11 1ua0A1 LEU 346 HG -0.21 -0.05 -0.42 -0.04 1.64 0.91 1ua0A1 LEU 346 HD13 -0.57 0.00 -0.16 -0.04 0.93 0.16 1ua0A1 LEU 346 HD23 -0.21 0.01 -0.22 -0.04 0.89 0.43 1ua0A1 ARG 347 H -0.21 0.21 0.11 -0.55 8.46 8.01 1ua0A1 ARG 347 HA -0.20 0.19 0.64 -0.75 4.34 4.22 1ua0A1 ARG 347 HB2 -0.06 -0.08 0.12 -0.04 1.90 1.85 1ua0A1 ARG 347 HB3 -0.01 0.02 0.08 -0.04 1.80 1.85 1ua0A1 ARG 347 HG2 0.20 0.04 0.02 -0.04 1.67 1.89 1ua0A1 ARG 347 HG3 0.06 0.09 0.06 -0.04 1.67 1.84 1ua0A1 ARG 347 HD2 0.03 0.00 0.05 -0.04 3.22 3.27 1ua0A1 ARG 347 HD3 0.06 0.00 0.04 -0.04 3.22 3.29 1ua0A1 PRO 348 HA -0.10 0.03 0.30 -0.51 4.44 4.16 1ua0A1 PRO 348 HB2 -0.01 0.02 0.06 -0.04 2.28 2.31 1ua0A1 PRO 348 HB3 -0.01 0.08 0.01 -0.04 2.02 2.05 1ua0A1 PRO 348 HG2 0.00 0.29 -0.21 -0.04 2.03 2.07 1ua0A1 PRO 348 HG3 -0.06 -0.08 -0.19 -0.04 2.03 1.66 1ua0A1 PRO 348 HD2 -0.01 0.10 0.14 -0.04 3.68 3.86 1ua0A1 PRO 348 HD3 -0.09 0.15 0.23 -0.04 3.65 3.90 1ua0A1 GLU 349 H -0.03 0.14 -0.13 -0.55 8.60 8.03 1ua0A1 GLU 349 HA -0.01 0.13 0.27 -0.75 4.29 3.92 1ua0A1 GLU 349 HB2 -0.02 -0.05 0.00 -0.04 2.09 1.98 1ua0A1 GLU 349 HB3 -0.01 0.07 0.00 -0.04 1.99 2.01 1ua0A1 GLU 349 HG2 0.00 0.04 0.02 -0.04 2.34 2.37 1ua0A1 GLU 349 HG3 0.00 0.05 0.05 -0.04 2.34 2.40 1ua0A1 THR 350 H -0.06 0.07 -0.28 -0.55 8.28 7.46 1ua0A1 THR 350 HA -0.04 0.15 0.52 -0.75 4.39 4.26 1ua0A1 THR 350 HB -0.07 -0.01 0.01 -0.04 4.32 4.22 1ua0A1 THR 350 HG23 -0.03 0.01 0.02 -0.04 1.22 1.18 1ua0A1 ALA 351 H -0.18 0.53 -0.06 -0.55 8.40 8.14 1ua0A1 ALA 351 HA -0.36 -0.05 0.35 -0.75 4.34 3.53 1ua0A1 ALA 351 HB3 -0.63 -0.01 -0.08 -0.04 1.41 0.65 1ua0A1 LEU 352 H -0.05 0.73 -0.09 -0.55 8.37 8.42 1ua0A1 LEU 352 HA 0.17 0.06 0.41 -0.75 4.35 4.25 1ua0A1 LEU 352 HB2 0.03 0.11 -0.03 -0.04 1.64 1.70 1ua0A1 LEU 352 HB3 0.06 0.04 0.05 -0.04 1.64 1.76 1ua0A1 LEU 352 HG 0.03 -0.09 -0.00 -0.04 1.64 1.53 1ua0A1 LEU 352 HD13 0.05 -0.00 -0.06 -0.04 0.93 0.87 1ua0A1 LEU 352 HD23 0.22 -0.00 -0.15 -0.04 0.89 0.91 1ua0A1 ALA 353 H -0.00 0.20 -0.69 -0.55 8.40 7.37 1ua0A1 ALA 353 HA 0.03 0.16 0.76 -0.75 4.34 4.54 1ua0A1 ALA 353 HB3 0.00 -0.02 0.12 -0.04 1.41 1.48 1ua0A1 ASP 354 H 0.04 0.32 -0.28 -0.55 8.40 7.94 1ua0A1 ASP 354 HA 0.02 0.14 0.76 -0.75 4.63 4.80 1ua0A1 ASP 354 HB2 -0.02 0.14 0.15 -0.04 2.71 2.94 1ua0A1 ASP 354 HB3 0.06 0.14 0.30 -0.04 2.70 3.16 1ua0A1 PRO 355 HA 0.05 0.13 0.33 -0.51 4.44 4.44 1ua0A1 PRO 355 HB2 0.03 -0.05 0.06 -0.04 2.28 2.28 1ua0A1 PRO 355 HB3 0.02 0.06 0.06 -0.04 2.02 2.13 1ua0A1 PRO 355 HG2 0.02 0.01 0.11 -0.04 2.03 2.13 1ua0A1 PRO 355 HG3 0.02 0.12 0.09 -0.04 2.03 2.22 1ua0A1 PRO 355 HD2 0.02 -0.01 0.25 -0.04 3.68 3.90 1ua0A1 PRO 355 HD3 0.02 0.52 0.44 -0.04 3.65 4.59 1ua0A1 GLN 356 H 0.05 0.10 -0.21 -0.55 8.47 7.87 1ua0A1 GLN 356 HA 0.06 0.12 0.43 -0.75 4.36 4.21 1ua0A1 GLN 356 HB2 0.04 -0.03 -0.00 -0.04 2.15 2.11 1ua0A1 GLN 356 HB3 0.04 0.04 -0.09 -0.04 2.02 1.97 1ua0A1 GLN 356 HG2 0.01 0.00 -0.03 -0.04 2.40 2.34 1ua0A1 GLN 356 HG3 0.02 0.05 -0.01 -0.04 2.39 2.41 1ua0A1 GLN 356 HE21 0.01 0.03 -0.03 -0.04 6.97 6.95 1ua0A1 GLN 356 HE22 0.02 0.03 -0.05 -0.04 7.69 7.65 1ua0A1 PHE 357 H 0.19 0.16 -0.21 -0.55 8.34 7.93 1ua0A1 PHE 357 HA 0.06 0.05 0.41 -0.75 4.62 4.39 1ua0A1 PHE 357 HB2 -0.05 -0.15 0.09 -0.04 3.15 3.00 1ua0A1 PHE 357 HB3 0.01 0.36 0.18 -0.04 3.06 3.56 1ua0A1 PHE 357 HD2 -0.10 0.06 -0.22 -0.04 7.28 6.98 1ua0A1 PHE 357 HE2 -0.14 0.02 -0.17 -0.04 7.38 7.04 1ua0A1 PHE 357 HZ 0.09 -0.01 -0.15 -0.04 7.32 7.21 1ua0A1 VAL 358 H 0.18 0.59 -0.08 -0.55 8.24 8.38 1ua0A1 VAL 358 HA 0.03 0.03 0.29 -0.75 4.13 3.73 1ua0A1 VAL 358 HB 0.06 0.03 0.02 -0.04 2.12 2.18 1ua0A1 VAL 358 HG13 0.02 -0.00 -0.11 -0.04 0.97 0.83 1ua0A1 VAL 358 HG23 0.11 0.05 -0.12 -0.04 0.95 0.96 1ua0A1 ALA 359 H 0.05 0.41 -0.34 -0.55 8.40 7.97 1ua0A1 ALA 359 HA -0.01 0.04 0.42 -0.75 4.34 4.03 1ua0A1 ALA 359 HB3 0.03 0.01 0.07 -0.04 1.41 1.48 1ua0A1 TRP 360 H 0.15 0.44 -0.20 -0.55 7.97 7.81 1ua0A1 TRP 360 HA -0.10 -0.03 0.39 -0.75 4.62 4.13 1ua0A1 TRP 360 HB2 -0.10 -0.04 0.13 -0.04 3.23 3.17 1ua0A1 TRP 360 HB3 -0.33 0.10 0.19 -0.04 3.23 3.15 1ua0A1 TRP 360 HD1 -0.05 -0.01 -0.01 -0.04 7.22 7.11 1ua0A1 TRP 360 HE1 -0.02 0.52 -0.22 -0.04 10.20 10.45 1ua0A1 TRP 360 HE3 -0.83 0.04 -0.16 -0.04 7.59 6.61 1ua0A1 TRP 360 HZ2 0.00 -0.01 -0.25 -0.04 7.44 7.14 1ua0A1 TRP 360 HZ3 -0.20 -0.09 -0.14 -0.04 7.13 6.66 1ua0A1 TRP 360 HH2 0.00 -0.10 -0.18 -0.04 7.19 6.87 1ua0A1 LEU 361 H -0.10 0.58 -0.18 -0.55 8.37 8.13 1ua0A1 LEU 361 HA -0.57 -0.01 0.35 -0.75 4.35 3.36 1ua0A1 LEU 361 HB2 -0.14 0.20 0.10 -0.04 1.64 1.76 1ua0A1 LEU 361 HB3 -0.16 -0.03 -0.06 -0.04 1.64 1.34 1ua0A1 LEU 361 HG -0.61 0.09 -0.10 -0.04 1.64 0.97 1ua0A1 LEU 361 HD13 0.07 -0.03 -0.16 -0.04 0.93 0.76 1ua0A1 LEU 361 HD23 -0.08 -0.03 -0.10 -0.04 0.89 0.64 1ua0A1 GLY 362 H -0.14 0.33 -0.31 -0.55 8.43 7.76 1ua0A1 GLY 362 HA2 -0.15 0.02 0.45 -0.51 4.01 3.82 1ua0A1 GLY 362 HA3 -0.10 -0.05 0.29 -0.51 4.01 3.64 1ua0A1 ASP 363 H -0.24 0.45 -0.37 -0.55 8.40 7.69 1ua0A1 ASP 363 HA -0.10 -0.03 0.60 -0.75 4.63 4.35 1ua0A1 ASP 363 HB2 -0.09 0.14 0.09 -0.04 2.71 2.81 1ua0A1 ASP 363 HB3 -0.22 0.12 0.21 -0.04 2.70 2.76 1ua0A1 GLU 364 H -0.10 0.20 0.18 -0.55 8.60 8.33 1ua0A1 GLU 364 HA -0.13 0.06 0.20 -0.75 4.29 3.67 1ua0A1 GLU 364 HB2 -0.08 0.06 0.11 -0.04 2.09 2.14 1ua0A1 GLU 364 HB3 -0.06 -0.02 0.06 -0.04 1.99 1.93 1ua0A1 GLU 364 HG2 -0.05 0.02 -0.07 -0.04 2.34 2.20 1ua0A1 GLU 364 HG3 -0.07 -0.11 0.11 -0.04 2.34 2.23 1ua0A1 THR 365 H -0.08 0.02 -0.40 -0.55 8.28 7.27 1ua0A1 THR 365 HA -0.04 0.13 0.57 -0.75 4.39 4.29 1ua0A1 THR 365 HB -0.01 -0.01 0.10 -0.04 4.32 4.36 1ua0A1 THR 365 HG23 -0.03 -0.02 -0.03 -0.04 1.22 1.11 1ua0A1 LYS 366 H -0.17 0.43 -0.42 -0.55 8.42 7.71 1ua0A1 LYS 366 HA -0.02 0.04 0.77 -0.75 4.32 4.36 1ua0A1 LYS 366 HB2 -0.65 0.28 0.20 -0.04 1.87 1.65 1ua0A1 LYS 366 HB3 -0.40 0.04 -0.02 -0.04 1.79 1.37 1ua0A1 LYS 366 HG2 -0.12 -0.19 -0.03 -0.04 1.46 1.08 1ua0A1 LYS 366 HG3 -0.11 -0.01 0.04 -0.04 1.46 1.34 1ua0A1 LYS 366 HD2 0.28 0.15 -0.15 -0.04 1.69 1.93 1ua0A1 LYS 366 HD3 0.06 0.01 -0.17 -0.04 1.68 1.55 1ua0A1 LYS 366 HE2 0.04 -0.09 -0.10 -0.04 2.99 2.81 1ua0A1 LYS 366 HE3 0.15 0.00 -0.05 -0.04 2.99 3.05 1ua0A1 LYS 367 H 0.01 0.48 0.22 -0.55 8.42 8.57 1ua0A1 LYS 367 HA -0.07 0.33 0.66 -0.75 4.32 4.49 1ua0A1 LYS 367 HB2 0.06 -0.06 0.26 -0.04 1.87 2.08 1ua0A1 LYS 367 HB3 0.03 -0.11 0.09 -0.04 1.79 1.75 1ua0A1 LYS 367 HG2 0.01 0.16 0.10 -0.04 1.46 1.68 1ua0A1 LYS 367 HG3 0.01 -0.11 0.06 -0.04 1.46 1.39 1ua0A1 LYS 367 HD2 -0.02 -0.08 0.00 -0.04 1.69 1.55 1ua0A1 LYS 367 HD3 -0.05 0.13 -0.19 -0.04 1.68 1.53 1ua0A1 LYS 367 HE2 -0.02 0.02 0.03 -0.04 2.99 2.98 1ua0A1 LYS 367 HE3 -0.01 -0.10 0.01 -0.04 2.99 2.86 1ua0A1 LYS 368 H -0.04 0.58 0.41 -0.55 8.42 8.81 1ua0A1 LYS 368 HA 0.13 0.34 1.13 -0.75 4.32 5.16 1ua0A1 LYS 368 HB2 -0.08 -0.09 -0.05 -0.04 1.87 1.61 1ua0A1 LYS 368 HB3 0.04 -0.10 -0.05 -0.04 1.79 1.64 1ua0A1 LYS 368 HG2 -0.27 -0.10 -0.14 -0.04 1.46 0.91 1ua0A1 LYS 368 HG3 -0.23 0.06 -0.32 -0.04 1.46 0.93 1ua0A1 LYS 368 HD2 -0.36 0.15 -0.05 -0.04 1.69 1.39 1ua0A1 LYS 368 HD3 -0.35 -0.04 -0.08 -0.04 1.68 1.17 1ua0A1 LYS 368 HE2 -1.32 -0.22 -0.08 -0.04 2.99 1.33 1ua0A1 LYS 368 HE3 -1.81 -0.11 -0.20 -0.04 2.99 0.82 1ua0A1 SER 369 H 0.21 0.68 0.53 -0.55 8.46 9.33 1ua0A1 SER 369 HA 0.22 0.16 1.05 -0.75 4.49 5.17 1ua0A1 SER 369 HB2 0.27 -0.01 0.11 -0.04 3.95 4.28 1ua0A1 SER 369 HB3 0.35 -0.03 0.01 -0.04 3.93 4.23 1ua0A1 MET 370 H 0.07 0.70 0.44 -0.55 8.47 9.14 1ua0A1 MET 370 HA 0.12 0.29 0.95 -0.75 4.52 5.12 1ua0A1 MET 370 HB2 -0.01 -0.15 -0.07 -0.04 2.15 1.89 1ua0A1 MET 370 HB3 0.05 -0.03 0.09 -0.04 2.03 2.10 1ua0A1 MET 370 HG2 0.08 0.24 -0.10 -0.04 2.63 2.81 1ua0A1 MET 370 HG3 0.05 -0.08 -0.60 -0.04 2.56 1.89 1ua0A1 MET 370 HE3 0.03 0.02 -0.10 -0.04 2.10 2.00 1ua0A1 PHE 371 H 0.15 0.43 0.11 -0.55 8.34 8.47 1ua0A1 PHE 371 HA -0.10 -0.20 0.86 -0.75 4.62 4.42 1ua0A1 PHE 371 HB2 -0.04 0.07 -0.06 -0.04 3.15 3.08 1ua0A1 PHE 371 HB3 -0.02 0.09 0.12 -0.04 3.06 3.21 1ua0A1 PHE 371 HD2 -0.05 0.07 -0.23 -0.04 7.28 7.03 1ua0A1 PHE 371 HE2 -0.00 0.15 -0.29 -0.04 7.38 7.20 1ua0A1 PHE 371 HZ 0.02 0.01 -0.50 -0.04 7.32 6.81 1ua0A1 ASP 372 H -0.44 -0.04 0.10 -0.55 8.40 7.48 1ua0A1 ASP 372 HA -0.23 0.02 0.37 -0.75 4.63 4.04 1ua0A1 ASP 372 HB2 -0.12 -0.01 -0.13 -0.04 2.71 2.41 1ua0A1 ASP 372 HB3 0.08 0.28 0.32 -0.04 2.70 3.34 1ua0A1 SER 373 H -0.14 0.07 -0.02 -0.55 8.46 7.83 1ua0A1 SER 373 HA -0.06 0.15 0.36 -0.75 4.49 4.18 1ua0A1 SER 373 HB2 -0.07 0.14 -0.01 -0.04 3.95 3.96 1ua0A1 SER 373 HB3 -0.07 -0.03 -0.03 -0.04 3.93 3.76 1ua0A1 LYS 374 H -0.12 -0.00 -0.22 -0.55 8.42 7.52 1ua0A1 LYS 374 HA -0.11 0.15 0.38 -0.75 4.32 3.99 1ua0A1 LYS 374 HB2 -0.05 0.03 0.09 -0.04 1.87 1.90 1ua0A1 LYS 374 HB3 -0.08 -0.09 0.06 -0.04 1.79 1.65 1ua0A1 LYS 374 HG2 -0.01 0.01 -0.18 -0.04 1.46 1.24 1ua0A1 LYS 374 HG3 -0.02 0.02 0.06 -0.04 1.46 1.47 1ua0A1 LYS 374 HD2 0.15 0.03 -0.16 -0.04 1.69 1.67 1ua0A1 LYS 374 HD3 0.04 0.17 0.10 -0.04 1.68 1.95 1ua0A1 LYS 374 HE2 0.10 0.05 0.07 -0.04 2.99 3.17 1ua0A1 LYS 374 HE3 0.03 -0.14 0.05 -0.04 2.99 2.89 1ua0A1 ARG 375 H -0.22 0.09 -0.26 -0.55 8.46 7.52 1ua0A1 ARG 375 HA -1.45 0.06 0.39 -0.75 4.34 2.59 1ua0A1 ARG 375 HB2 -0.17 -0.06 0.14 -0.04 1.90 1.77 1ua0A1 ARG 375 HB3 -0.13 0.21 0.22 -0.04 1.80 2.07 1ua0A1 ARG 375 HG2 -0.09 0.03 -0.16 -0.04 1.67 1.41 1ua0A1 ARG 375 HG3 -0.08 0.01 0.05 -0.04 1.67 1.61 1ua0A1 ARG 375 HD2 0.06 -0.05 0.09 -0.04 3.22 3.28 1ua0A1 ARG 375 HD3 0.06 0.16 0.09 -0.04 3.22 3.49 1ua0A1 ALA 376 H -0.14 0.18 -0.18 -0.55 8.40 7.70 1ua0A1 ALA 376 HA -0.07 0.11 0.46 -0.75 4.34 4.09 1ua0A1 ALA 376 HB3 -0.03 0.01 0.10 -0.04 1.41 1.44 1ua0A1 ALA 377 H -0.12 0.59 -0.01 -0.55 8.40 8.31 1ua0A1 ALA 377 HA -0.09 0.03 0.38 -0.75 4.34 3.90 1ua0A1 ALA 377 HB3 -0.10 0.00 0.11 -0.04 1.41 1.38 1ua0A1 VAL 378 H -0.18 0.60 -0.13 -0.55 8.24 7.97 1ua0A1 VAL 378 HA -0.05 0.07 0.50 -0.75 4.13 3.89 1ua0A1 VAL 378 HB -0.24 0.04 0.11 -0.04 2.12 1.99 1ua0A1 VAL 378 HG13 0.50 -0.00 -0.15 -0.04 0.97 1.28 1ua0A1 VAL 378 HG23 0.10 0.04 0.09 -0.04 0.95 1.14 1ua0A1 ALA 379 H -0.07 0.50 -0.04 -0.55 8.40 8.24 1ua0A1 ALA 379 HA 0.23 0.00 0.45 -0.75 4.34 4.27 1ua0A1 ALA 379 HB3 0.03 0.02 0.09 -0.04 1.41 1.50 1ua0A1 LEU 380 H -0.01 0.50 -0.39 -0.55 8.37 7.92 1ua0A1 LEU 380 HA 0.03 0.00 0.51 -0.75 4.35 4.13 1ua0A1 LEU 380 HB2 -0.06 0.10 0.12 -0.04 1.64 1.76 1ua0A1 LEU 380 HB3 -0.04 0.08 -0.06 -0.04 1.64 1.58 1ua0A1 LEU 380 HG 0.00 0.04 -0.04 -0.04 1.64 1.60 1ua0A1 LEU 380 HD13 -0.01 -0.04 -0.22 -0.04 0.93 0.62 1ua0A1 LEU 380 HD23 0.05 -0.02 -0.09 -0.04 0.89 0.78 1ua0A1 LYS 381 H -0.14 0.45 -0.02 -0.55 8.42 8.16 1ua0A1 LYS 381 HA -0.35 0.01 0.41 -0.75 4.32 3.64 1ua0A1 LYS 381 HB2 -0.64 0.12 0.28 -0.04 1.87 1.59 1ua0A1 LYS 381 HB3 -1.93 -0.04 0.01 -0.04 1.79 -0.21 1ua0A1 LYS 381 HG2 -0.44 -0.07 0.02 -0.04 1.46 0.93 1ua0A1 LYS 381 HG3 -0.29 0.21 0.09 -0.04 1.46 1.43 1ua0A1 LYS 381 HD2 -0.28 -0.02 -0.05 -0.04 1.69 1.30 1ua0A1 LYS 381 HD3 -0.60 0.00 -0.03 -0.04 1.68 1.01 1ua0A1 LYS 381 HE2 -0.13 -0.05 -0.12 -0.04 2.99 2.66 1ua0A1 LYS 381 HE3 -0.05 -0.06 -0.30 -0.04 2.99 2.53 1ua0A1 TRP 382 H 0.17 0.49 -0.19 -0.55 7.97 7.90 1ua0A1 TRP 382 HA 0.24 0.05 0.44 -0.75 4.62 4.59 1ua0A1 TRP 382 HB2 0.06 0.17 0.17 -0.04 3.23 3.59 1ua0A1 TRP 382 HB3 0.09 -0.03 0.13 -0.04 3.23 3.38 1ua0A1 TRP 382 HD1 0.16 0.26 -0.06 -0.04 7.22 7.54 1ua0A1 TRP 382 HE1 0.74 0.01 -0.02 -0.04 10.20 10.89 1ua0A1 TRP 382 HE3 0.10 0.01 0.09 -0.04 7.59 7.74 1ua0A1 TRP 382 HZ2 -1.05 0.06 -0.02 -0.04 7.44 6.38 1ua0A1 TRP 382 HZ3 -0.06 -0.05 0.00 -0.04 7.13 6.99 1ua0A1 TRP 382 HH2 -0.50 -0.02 -0.03 -0.04 7.19 6.59 1ua0A1 LYS 383 H 0.09 0.33 -0.70 -0.55 8.42 7.59 1ua0A1 LYS 383 HA 0.12 0.11 0.78 -0.75 4.32 4.57 1ua0A1 LYS 383 HB2 0.06 0.09 0.12 -0.04 1.87 2.09 1ua0A1 LYS 383 HB3 0.06 -0.07 0.14 -0.04 1.79 1.88 1ua0A1 LYS 383 HG2 0.08 -0.05 -0.02 -0.04 1.46 1.42 1ua0A1 LYS 383 HG3 0.12 0.09 -0.11 -0.04 1.46 1.53 1ua0A1 LYS 383 HD2 0.06 0.03 -0.05 -0.04 1.69 1.69 1ua0A1 LYS 383 HD3 0.05 -0.07 -0.02 -0.04 1.68 1.60 1ua0A1 LYS 383 HE2 0.05 0.18 -0.03 -0.04 2.99 3.15 1ua0A1 LYS 383 HE3 0.04 -0.15 -0.01 -0.04 2.99 2.82 1ua0A1 GLY 384 H -0.01 0.53 -0.30 -0.55 8.43 8.10 1ua0A1 GLY 384 HA2 -0.04 0.02 0.30 -0.51 4.01 3.78 1ua0A1 GLY 384 HA3 0.01 -0.02 0.40 -0.51 4.01 3.89 1ua0A1 ILE 385 H -0.06 0.62 -0.11 -0.55 8.25 8.15 1ua0A1 ILE 385 HA -0.03 0.12 0.90 -0.75 4.18 4.42 1ua0A1 ILE 385 HB -0.00 -0.02 -0.02 -0.04 1.89 1.81 1ua0A1 ILE 385 HG12 0.02 -0.01 -0.09 -0.04 1.49 1.37 1ua0A1 ILE 385 HG13 0.02 0.18 -0.51 -0.04 1.21 0.85 1ua0A1 ILE 385 HG23 -0.01 -0.03 -0.27 -0.04 0.93 0.58 1ua0A1 ILE 385 HD13 0.06 -0.01 -0.04 -0.04 0.88 0.84 1ua0A1 GLU 386 H -0.06 0.16 0.04 -0.55 8.60 8.20 1ua0A1 GLU 386 HA -0.11 0.11 0.64 -0.75 4.29 4.17 1ua0A1 GLU 386 HB2 -0.08 0.00 -0.03 -0.04 2.09 1.95 1ua0A1 GLU 386 HB3 -0.07 -0.01 0.07 -0.04 1.99 1.94 1ua0A1 GLU 386 HG2 -0.09 0.03 -0.49 -0.04 2.34 1.74 1ua0A1 GLU 386 HG3 -0.09 -0.00 -0.07 -0.04 2.34 2.14 1ua0A1 LEU 387 H -0.11 0.16 0.13 -0.55 8.37 8.00 1ua0A1 LEU 387 HA -0.14 0.29 0.71 -0.75 4.35 4.45 1ua0A1 LEU 387 HB2 -0.09 0.01 -0.09 -0.04 1.64 1.43 1ua0A1 LEU 387 HB3 -0.10 -0.08 0.13 -0.04 1.64 1.55 1ua0A1 LEU 387 HG -0.12 -0.01 -0.34 -0.04 1.64 1.13 1ua0A1 LEU 387 HD13 -0.15 0.05 -0.03 -0.04 0.93 0.75 1ua0A1 LEU 387 HD23 -0.07 -0.05 -0.10 -0.04 0.89 0.63 1ua0A1 CYS 388 H -0.20 0.91 0.27 -0.55 8.50 8.93 1ua0A1 CYS 388 HA -0.11 0.06 0.80 -0.75 4.58 4.58 1ua0A1 CYS 388 HB2 -0.16 0.12 -0.44 -0.04 2.97 2.45 1ua0A1 CYS 388 HB3 -0.11 -0.16 0.00 -0.04 2.97 2.66 1ua0A1 GLY 389 H -0.10 0.08 0.10 -0.55 8.43 7.96 1ua0A1 GLY 389 HA2 -0.10 0.07 0.30 -0.51 4.01 3.78 1ua0A1 GLY 389 HA3 -0.18 0.42 0.40 -0.51 4.01 4.14 1ua0A1 VAL 390 H -0.09 0.07 -0.26 -0.55 8.24 7.41 1ua0A1 VAL 390 HA -0.04 0.17 0.62 -0.75 4.13 4.13 1ua0A1 VAL 390 HB -0.06 -0.00 0.07 -0.04 2.12 2.09 1ua0A1 VAL 390 HG13 -0.04 -0.05 -0.19 -0.04 0.97 0.65 1ua0A1 VAL 390 HG23 -0.08 0.01 -0.15 -0.04 0.95 0.69 1ua0A1 SER 391 H 0.03 0.44 0.41 -0.55 8.46 8.79 1ua0A1 SER 391 HA 0.02 0.18 0.74 -0.75 4.49 4.67 1ua0A1 SER 391 HB2 0.04 -0.04 0.11 -0.04 3.95 4.02 1ua0A1 SER 391 HB3 0.01 0.07 0.04 -0.04 3.93 4.02 1ua0A1 PHE 392 H 0.11 0.28 0.09 -0.55 8.34 8.26 1ua0A1 PHE 392 HA -0.01 0.13 0.68 -0.75 4.62 4.66 1ua0A1 PHE 392 HB2 -0.01 0.16 -0.19 -0.04 3.15 3.07 1ua0A1 PHE 392 HB3 -0.00 -0.05 0.07 -0.04 3.06 3.04 1ua0A1 PHE 392 HD2 -0.00 0.01 -0.05 -0.04 7.28 7.20 1ua0A1 PHE 392 HE2 -0.02 0.01 -0.11 -0.04 7.38 7.23 1ua0A1 PHE 392 HZ -0.09 0.03 -0.10 -0.04 7.32 7.12 1ua0A1 ASP 393 H -0.55 0.28 0.06 -0.55 8.40 7.64 1ua0A1 ASP 393 HA -0.30 0.28 0.98 -0.75 4.63 4.83 1ua0A1 ASP 393 HB2 -0.19 0.16 -0.05 -0.04 2.71 2.59 1ua0A1 ASP 393 HB3 -0.27 0.03 0.18 -0.04 2.70 2.60 1ua0A1 LEU 394 H -0.35 0.91 0.36 -0.55 8.37 8.74 1ua0A1 LEU 394 HA -0.55 0.12 0.37 -0.75 4.35 3.53 1ua0A1 LEU 394 HB2 0.05 0.12 0.05 -0.04 1.64 1.82 1ua0A1 LEU 394 HB3 0.16 -0.10 0.09 -0.04 1.64 1.74 1ua0A1 LEU 394 HG 0.00 -0.05 -0.19 -0.04 1.64 1.36 1ua0A1 LEU 394 HD13 -0.79 0.02 -0.05 -0.04 0.93 0.07 1ua0A1 LEU 394 HD23 -0.01 0.01 -0.12 -0.04 0.89 0.73 1ua0A1 LEU 395 H -0.59 -0.08 -0.06 -0.55 8.37 7.09 1ua0A1 LEU 395 HA -0.49 0.15 0.38 -0.75 4.35 3.65 1ua0A1 LEU 395 HB2 -1.92 0.01 0.02 -0.04 1.64 -0.28 1ua0A1 LEU 395 HB3 -0.64 -0.26 0.14 -0.04 1.64 0.83 1ua0A1 LEU 395 HG -0.29 0.06 -0.32 -0.04 1.64 1.05 1ua0A1 LEU 395 HD13 -0.17 0.02 -0.02 -0.04 0.93 0.72 1ua0A1 LEU 395 HD23 -0.27 -0.01 -0.02 -0.04 0.89 0.55 1ua0A1 LEU 396 H -0.29 -0.02 -0.15 -0.55 8.37 7.36 1ua0A1 LEU 396 HA -0.03 0.13 0.39 -0.75 4.35 4.09 1ua0A1 LEU 396 HB2 -0.16 0.05 0.10 -0.04 1.64 1.59 1ua0A1 LEU 396 HB3 -0.04 0.09 0.01 -0.04 1.64 1.66 1ua0A1 LEU 396 HG -0.19 -0.24 0.03 -0.04 1.64 1.20 1ua0A1 LEU 396 HD13 -0.09 0.01 -0.11 -0.04 0.93 0.70 1ua0A1 LEU 396 HD23 -0.12 0.03 -0.08 -0.04 0.89 0.68 1ua0A1 ALA 397 H -0.21 0.37 -0.20 -0.55 8.40 7.82 1ua0A1 ALA 397 HA 0.09 0.07 0.38 -0.75 4.34 4.12 1ua0A1 ALA 397 HB3 0.09 0.01 0.02 -0.04 1.41 1.49 1ua0A1 ALA 398 H 0.07 0.55 -0.09 -0.55 8.40 8.40 1ua0A1 ALA 398 HA 0.44 0.05 0.39 -0.75 4.34 4.47 1ua0A1 ALA 398 HB3 0.21 0.00 0.10 -0.04 1.41 1.68 1ua0A1 TYR 399 H 0.18 0.48 -0.19 -0.55 8.29 8.22 1ua0A1 TYR 399 HA 0.05 0.01 0.22 -0.75 4.56 4.09 1ua0A1 TYR 399 HB2 -0.01 -0.01 0.10 -0.04 3.06 3.10 1ua0A1 TYR 399 HB3 -0.01 0.07 0.15 -0.04 2.98 3.15 1ua0A1 TYR 399 HD2 0.02 0.03 -0.08 -0.04 7.15 7.07 1ua0A1 TYR 399 HE2 0.02 0.05 -0.26 -0.04 6.85 6.63 1ua0A1 LEU 400 H 0.12 0.45 -0.20 -0.55 8.37 8.19 1ua0A1 LEU 400 HA -0.17 0.02 0.44 -0.75 4.35 3.89 1ua0A1 LEU 400 HB2 0.06 0.07 0.14 -0.04 1.64 1.86 1ua0A1 LEU 400 HB3 0.01 -0.01 0.03 -0.04 1.64 1.62 1ua0A1 LEU 400 HG 0.13 0.15 0.08 -0.04 1.64 1.96 1ua0A1 LEU 400 HD13 0.05 -0.03 -0.11 -0.04 0.93 0.80 1ua0A1 LEU 400 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.84 1ua0A1 LEU 401 H 0.08 0.42 -0.19 -0.55 8.37 8.13 1ua0A1 LEU 401 HA 0.01 0.02 0.43 -0.75 4.35 4.06 1ua0A1 LEU 401 HB2 0.08 0.06 0.16 -0.04 1.64 1.90 1ua0A1 LEU 401 HB3 -0.02 -0.05 0.01 -0.04 1.64 1.54 1ua0A1 LEU 401 HG 0.09 0.12 0.04 -0.04 1.64 1.84 1ua0A1 LEU 401 HD13 -0.21 -0.03 -0.04 -0.04 0.93 0.61 1ua0A1 LEU 401 HD23 -0.03 -0.02 -0.11 -0.04 0.89 0.70 1ua0A1 ASP 402 H 0.04 0.49 -0.27 -0.55 8.40 8.11 1ua0A1 ASP 402 HA 0.11 0.13 0.49 -0.75 4.63 4.60 1ua0A1 ASP 402 HB2 0.07 0.21 -0.14 -0.04 2.71 2.81 1ua0A1 ASP 402 HB3 0.06 -0.07 0.10 -0.04 2.70 2.74 1ua0A1 PRO 403 HA 0.06 0.02 0.50 -0.51 4.44 4.52 1ua0A1 PRO 403 HB2 -0.02 -0.03 -0.04 -0.04 2.28 2.15 1ua0A1 PRO 403 HB3 -0.59 0.07 0.08 -0.04 2.02 1.54 1ua0A1 PRO 403 HG2 -0.04 -0.11 0.17 -0.04 2.03 2.01 1ua0A1 PRO 403 HG3 -0.17 0.17 0.15 -0.04 2.03 2.13 1ua0A1 PRO 403 HD2 -0.02 0.04 0.24 -0.04 3.68 3.89 1ua0A1 PRO 403 HD3 -0.20 0.38 0.17 -0.04 3.65 3.96 1ua0A1 ALA 404 H 0.06 0.14 -0.25 -0.55 8.40 7.81 1ua0A1 ALA 404 HA 0.05 0.09 0.44 -0.75 4.34 4.17 1ua0A1 ALA 404 HB3 0.06 0.01 0.08 -0.04 1.41 1.52 1ua0A1 GLN 405 H 0.07 0.38 -0.36 -0.55 8.47 8.01 1ua0A1 GLN 405 HA 0.05 0.06 0.36 -0.75 4.36 4.08 1ua0A1 GLN 405 HB2 0.06 0.04 0.09 -0.04 2.15 2.30 1ua0A1 GLN 405 HB3 0.10 -0.01 0.00 -0.04 2.02 2.07 1ua0A1 GLN 405 HG2 0.08 0.03 -0.00 -0.04 2.40 2.47 1ua0A1 GLN 405 HG3 0.09 -0.09 -0.05 -0.04 2.39 2.30 1ua0A1 GLN 405 HE21 0.04 -0.01 0.01 -0.04 6.97 6.96 1ua0A1 GLN 405 HE22 0.06 -0.06 0.02 -0.04 7.69 7.67 1ua0A1 GLY 406 H 0.10 0.36 -0.48 -0.55 8.43 7.87 1ua0A1 GLY 406 HA2 0.11 0.11 0.24 -0.51 4.01 3.96 1ua0A1 GLY 406 HA3 0.08 0.01 0.31 -0.51 4.01 3.91 1ua0A1 VAL 407 H 0.14 0.11 -0.31 -0.55 8.24 7.63 1ua0A1 VAL 407 HA 0.14 -0.04 0.30 -0.75 4.13 3.78 1ua0A1 VAL 407 HB 0.18 0.06 0.02 -0.04 2.12 2.33 1ua0A1 VAL 407 HG13 0.28 -0.05 -0.19 -0.04 0.97 0.96 1ua0A1 VAL 407 HG23 0.17 0.02 -0.19 -0.04 0.95 0.91 1ua0A1 ASP 408 H 0.15 0.04 0.24 -0.55 8.40 8.28 1ua0A1 ASP 408 HA 0.24 0.19 0.79 -0.75 4.63 5.09 1ua0A1 ASP 408 HB2 0.12 -0.04 0.17 -0.04 2.71 2.92 1ua0A1 ASP 408 HB3 0.11 0.18 -0.16 -0.04 2.70 2.78 1ua0A1 ASP 409 H 0.19 0.20 0.16 -0.55 8.40 8.40 1ua0A1 ASP 409 HA -0.34 0.19 0.41 -0.75 4.63 4.14 1ua0A1 ASP 409 HB2 -0.08 -0.02 0.25 -0.04 2.71 2.81 1ua0A1 ASP 409 HB3 0.03 0.28 0.00 -0.04 2.70 2.98 1ua0A1 VAL 410 H -0.73 0.24 0.12 -0.55 8.24 7.31 1ua0A1 VAL 410 HA -0.50 0.07 0.35 -0.75 4.13 3.29 1ua0A1 VAL 410 HB -0.26 0.02 0.08 -0.04 2.12 1.93 1ua0A1 VAL 410 HG13 -0.11 0.04 -0.13 -0.04 0.97 0.73 1ua0A1 VAL 410 HG23 -0.51 0.01 0.02 -0.04 0.95 0.42 1ua0A1 ALA 411 H -0.09 0.04 -0.25 -0.55 8.40 7.56 1ua0A1 ALA 411 HA 0.05 0.16 0.21 -0.75 4.34 4.00 1ua0A1 ALA 411 HB3 0.03 0.04 -0.25 -0.04 1.41 1.20 1ua0A1 ALA 412 H 0.02 -0.01 -0.24 -0.55 8.40 7.62 1ua0A1 ALA 412 HA 0.07 0.13 0.36 -0.75 4.34 4.15 1ua0A1 ALA 412 HB3 0.09 0.01 0.09 -0.04 1.41 1.56 1ua0A1 ALA 413 H 0.10 0.29 -0.19 -0.55 8.40 8.05 1ua0A1 ALA 413 HA 0.24 0.09 0.44 -0.75 4.34 4.36 1ua0A1 ALA 413 HB3 0.12 0.00 0.02 -0.04 1.41 1.50 1ua0A1 ALA 414 H 0.06 0.67 -0.03 -0.55 8.40 8.55 1ua0A1 ALA 414 HA 0.14 -0.00 0.36 -0.75 4.34 4.09 1ua0A1 ALA 414 HB3 0.12 -0.02 0.01 -0.04 1.41 1.48 1ua0A1 LYS 415 H 0.13 0.47 -0.29 -0.55 8.42 8.18 1ua0A1 LYS 415 HA 0.12 0.03 0.34 -0.75 4.32 4.05 1ua0A1 LYS 415 HB2 0.08 0.04 0.09 -0.04 1.87 2.05 1ua0A1 LYS 415 HB3 0.09 0.12 0.06 -0.04 1.79 2.02 1ua0A1 LYS 415 HG2 0.06 0.01 -0.04 -0.04 1.46 1.45 1ua0A1 LYS 415 HG3 0.06 -0.04 0.03 -0.04 1.46 1.47 1ua0A1 LYS 415 HD2 0.05 -0.00 -0.02 -0.04 1.69 1.67 1ua0A1 LYS 415 HD3 0.04 -0.02 -0.02 -0.04 1.68 1.63 1ua0A1 LYS 415 HE2 0.04 0.00 -0.03 -0.04 2.99 2.97 1ua0A1 LYS 415 HE3 0.05 0.02 -0.05 -0.04 2.99 2.97 1ua0A1 MET 416 H 0.18 0.43 -0.51 -0.55 8.47 8.03 1ua0A1 MET 416 HA 0.06 0.03 0.42 -0.75 4.52 4.28 1ua0A1 MET 416 HB2 0.29 0.25 0.15 -0.04 2.15 2.80 1ua0A1 MET 416 HB3 -0.00 -0.04 0.03 -0.04 2.03 1.97 1ua0A1 MET 416 HG2 0.07 -0.03 0.05 -0.04 2.63 2.68 1ua0A1 MET 416 HG3 0.15 0.09 0.10 -0.04 2.56 2.86 1ua0A1 MET 416 HE3 0.02 0.00 -0.01 -0.04 2.10 2.07 1ua0A1 LYS 417 H 0.18 0.42 -0.30 -0.55 8.42 8.16 1ua0A1 LYS 417 HA 0.03 0.21 0.84 -0.75 4.32 4.65 1ua0A1 LYS 417 HB2 0.22 0.02 0.09 -0.04 1.87 2.15 1ua0A1 LYS 417 HB3 0.11 -0.02 0.16 -0.04 1.79 1.99 1ua0A1 LYS 417 HG2 0.02 -0.02 -0.18 -0.04 1.46 1.24 1ua0A1 LYS 417 HG3 0.13 -0.06 -0.05 -0.04 1.46 1.44 1ua0A1 LYS 417 HD2 -0.05 -0.03 -0.02 -0.04 1.69 1.55 1ua0A1 LYS 417 HD3 -0.09 0.18 -0.09 -0.04 1.68 1.64 1ua0A1 LYS 417 HE2 -0.64 -0.01 -0.14 -0.04 2.99 2.16 1ua0A1 LYS 417 HE3 -0.35 -0.06 -0.25 -0.04 2.99 2.28 1ua0A1 GLN 418 H 0.09 0.42 -0.41 -0.55 8.47 8.02 1ua0A1 GLN 418 HA 0.06 0.05 0.25 -0.75 4.36 3.96 1ua0A1 GLN 418 HB2 0.05 0.15 0.01 -0.04 2.15 2.33 1ua0A1 GLN 418 HB3 0.03 -0.07 0.15 -0.04 2.02 2.09 1ua0A1 GLN 418 HG2 0.03 0.01 -0.34 -0.04 2.40 2.05 1ua0A1 GLN 418 HG3 0.02 -0.04 -0.08 -0.04 2.39 2.25 1ua0A1 GLN 418 HE21 0.02 -0.03 0.01 -0.04 6.97 6.94 1ua0A1 GLN 418 HE22 0.03 0.08 -0.12 -0.04 7.69 7.64 1ua0A1 TYR 419 H 0.22 0.46 -0.28 -0.55 8.29 8.14 1ua0A1 TYR 419 HA 0.04 0.10 0.76 -0.75 4.56 4.71 1ua0A1 TYR 419 HB2 0.07 0.11 -0.07 -0.04 3.06 3.13 1ua0A1 TYR 419 HB3 0.08 -0.00 0.05 -0.04 2.98 3.07 1ua0A1 TYR 419 HD2 0.05 0.03 -0.25 -0.04 7.15 6.94 1ua0A1 TYR 419 HE2 0.05 0.05 -0.17 -0.04 6.85 6.73 1ua0A1 GLU 420 H -0.22 0.19 0.04 -0.55 8.60 8.05 1ua0A1 GLU 420 HA 0.09 0.23 0.81 -0.75 4.29 4.66 1ua0A1 GLU 420 HB2 -0.03 0.03 -0.01 -0.04 2.09 2.03 1ua0A1 GLU 420 HB3 0.01 -0.01 0.12 -0.04 1.99 2.07 1ua0A1 GLU 420 HG2 0.06 0.11 -0.38 -0.04 2.34 2.08 1ua0A1 GLU 420 HG3 0.02 0.02 -0.57 -0.04 2.34 1.77 1ua0A1 ALA 421 H -0.52 0.11 -0.11 -0.55 8.40 7.34 1ua0A1 ALA 421 HA -0.07 0.18 0.54 -0.75 4.34 4.23 1ua0A1 ALA 421 HB3 -0.27 0.02 0.10 -0.04 1.41 1.22 1ua0A1 VAL 422 H 0.06 0.46 -0.81 -0.55 8.24 7.41 1ua0A1 VAL 422 HA 0.09 0.07 0.44 -0.75 4.13 3.98 1ua0A1 VAL 422 HB 0.18 0.19 -0.32 -0.04 2.12 2.12 1ua0A1 VAL 422 HG13 0.18 -0.05 -0.33 -0.04 0.97 0.73 1ua0A1 VAL 422 HG23 0.04 0.01 -0.21 -0.04 0.95 0.75 1ua0A1 ARG 423 H 0.12 0.13 0.04 -0.55 8.46 8.20 1ua0A1 ARG 423 HA 0.02 0.22 0.66 -0.75 4.34 4.48 1ua0A1 ARG 423 HB2 -0.12 -0.04 -0.02 -0.04 1.90 1.68 1ua0A1 ARG 423 HB3 -0.09 0.06 0.01 -0.04 1.80 1.74 1ua0A1 ARG 423 HG2 -0.02 0.06 -0.08 -0.04 1.67 1.59 1ua0A1 ARG 423 HG3 0.01 -0.07 -0.07 -0.04 1.67 1.50 1ua0A1 ARG 423 HD2 -0.04 0.02 -0.07 -0.04 3.22 3.09 1ua0A1 ARG 423 HD3 -0.11 -0.03 -0.05 -0.04 3.22 2.99 1ua0A1 PRO 424 HA 0.03 -0.07 0.47 -0.51 4.44 4.36 1ua0A1 PRO 424 HB2 -0.00 -0.12 0.04 -0.04 2.28 2.15 1ua0A1 PRO 424 HB3 0.02 0.04 0.10 -0.04 2.02 2.14 1ua0A1 PRO 424 HG2 0.01 0.11 0.06 -0.04 2.03 2.16 1ua0A1 PRO 424 HG3 0.02 0.10 0.04 -0.04 2.03 2.15 1ua0A1 PRO 424 HD2 -0.03 0.08 0.19 -0.04 3.68 3.88 1ua0A1 PRO 424 HD3 0.00 0.26 0.24 -0.04 3.65 4.11 1ua0A1 ASP 425 H 0.06 0.08 0.18 -0.55 8.40 8.18 1ua0A1 ASP 425 HA -0.02 0.13 0.38 -0.75 4.63 4.36 1ua0A1 ASP 425 HB2 0.14 0.00 0.14 -0.04 2.71 2.95 1ua0A1 ASP 425 HB3 0.37 0.11 0.03 -0.04 2.70 3.17 1ua0A1 GLU 426 H 0.04 0.04 -0.20 -0.55 8.60 7.94 1ua0A1 GLU 426 HA 0.07 0.26 0.36 -0.75 4.29 4.23 1ua0A1 GLU 426 HB2 0.04 -0.01 0.05 -0.04 2.09 2.13 1ua0A1 GLU 426 HB3 0.02 -0.02 -0.03 -0.04 1.99 1.91 1ua0A1 GLU 426 HG2 0.02 -0.00 -0.21 -0.04 2.34 2.10 1ua0A1 GLU 426 HG3 0.04 0.12 -0.11 -0.04 2.34 2.34 1ua0A1 ALA 427 H -0.05 0.11 -0.39 -0.55 8.40 7.52 1ua0A1 ALA 427 HA -0.05 0.07 0.36 -0.75 4.34 3.97 1ua0A1 ALA 427 HB3 -0.07 0.03 0.04 -0.04 1.41 1.36 1ua0A1 VAL 428 H -0.27 0.20 -0.34 -0.55 8.24 7.27 1ua0A1 VAL 428 HA -0.29 0.11 0.64 -0.75 4.13 3.83 1ua0A1 VAL 428 HB -1.07 0.02 0.13 -0.04 2.12 1.15 1ua0A1 VAL 428 HG13 -0.68 -0.01 -0.11 -0.04 0.97 0.13 1ua0A1 VAL 428 HG23 -0.95 0.01 -0.09 -0.04 0.95 -0.12 1ua0A1 TYR 429 H -0.22 0.64 0.15 -0.55 8.29 8.31 1ua0A1 TYR 429 HA -0.03 0.29 0.75 -0.75 4.56 4.82 1ua0A1 TYR 429 HB2 -0.00 0.05 0.02 -0.04 3.06 3.08 1ua0A1 TYR 429 HB3 0.00 -0.08 0.04 -0.04 2.98 2.89 1ua0A1 TYR 429 HD2 0.02 0.09 0.00 -0.04 7.15 7.22 1ua0A1 TYR 429 HE2 0.11 -0.05 -0.02 -0.04 6.85 6.84 1ua0A1 GLY 430 H 0.02 0.40 -0.16 -0.55 8.43 8.14 1ua0A1 GLY 430 HA2 0.02 0.04 0.25 -0.51 4.01 3.81 1ua0A1 GLY 430 HA3 0.03 0.14 0.39 -0.51 4.01 4.05 1ua0A1 LYS 431 H 0.02 0.20 0.05 -0.55 8.42 8.14 1ua0A1 LYS 431 HA 0.03 0.17 0.63 -0.75 4.32 4.40 1ua0A1 LYS 431 HB2 0.02 -0.03 0.03 -0.04 1.87 1.85 1ua0A1 LYS 431 HB3 0.03 0.08 -0.18 -0.04 1.79 1.68 1ua0A1 LYS 431 HG2 0.02 -0.01 -0.07 -0.04 1.46 1.35 1ua0A1 LYS 431 HG3 0.01 -0.03 -0.12 -0.04 1.46 1.28 1ua0A1 LYS 431 HD2 0.02 -0.00 -0.07 -0.04 1.69 1.60 1ua0A1 LYS 431 HD3 0.02 0.01 -0.09 -0.04 1.68 1.57 1ua0A1 LYS 431 HE2 0.01 0.02 -0.05 -0.04 2.99 2.92 1ua0A1 LYS 431 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.89 1ua0A1 GLY 432 H 0.02 0.16 0.11 -0.55 8.43 8.17 1ua0A1 GLY 432 HA2 0.01 0.07 0.34 -0.51 4.01 3.92 1ua0A1 GLY 432 HA3 0.01 0.00 0.46 -0.51 4.01 3.98 1ua0A1 ALA 433 H 0.01 0.10 0.23 -0.55 8.40 8.19 1ua0A1 ALA 433 HA 0.00 0.10 0.44 -0.75 4.34 4.13 1ua0A1 ALA 433 HB3 0.00 -0.00 0.12 -0.04 1.41 1.49 1ua0A1 LYS 434 H 0.01 0.09 -0.03 -0.55 8.42 7.93 1ua0A1 LYS 434 HA 0.01 0.05 0.33 -0.75 4.32 3.96 1ua0A1 LYS 434 HB2 0.01 -0.05 0.10 -0.04 1.87 1.89 1ua0A1 LYS 434 HB3 0.01 0.09 0.14 -0.04 1.79 2.00 1ua0A1 LYS 434 HG2 0.02 -0.01 -0.24 -0.04 1.46 1.19 1ua0A1 LYS 434 HG3 0.01 0.04 0.03 -0.04 1.46 1.50 1ua0A1 LYS 434 HD2 0.00 0.04 -0.02 -0.04 1.69 1.67 1ua0A1 LYS 434 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 1ua0A1 LYS 434 HE2 0.00 0.00 0.00 -0.04 2.99 2.96 1ua0A1 LYS 434 HE3 0.01 0.03 0.05 -0.04 2.99 3.03 1ua0A1 ARG 435 H 0.02 0.14 -1.00 -0.55 8.46 7.06 1ua0A1 ARG 435 HA 0.05 0.38 0.29 -0.75 4.34 4.31 1ua0A1 ARG 435 HB2 0.03 -0.28 -0.26 -0.04 1.90 1.34 1ua0A1 ARG 435 HB3 0.01 0.07 -0.08 -0.04 1.80 1.75 1ua0A1 ARG 435 HG2 0.01 -0.05 -0.25 -0.04 1.67 1.33 1ua0A1 ARG 435 HG3 0.07 0.14 -0.21 -0.04 1.67 1.63 1ua0A1 ARG 435 HD2 0.02 -0.13 -0.07 -0.04 3.22 3.00 1ua0A1 ARG 435 HD3 -0.01 -0.05 -0.08 -0.04 3.22 3.04 1ua0A1 ALA 436 H 0.09 0.56 0.30 -0.55 8.40 8.80 1ua0A1 ALA 436 HA 0.03 -0.06 0.41 -0.75 4.34 3.97 1ua0A1 ALA 436 HB3 0.03 0.06 -0.06 -0.04 1.41 1.40 1ua0A1 VAL 437 H 0.04 0.10 0.13 -0.55 8.24 7.97 1ua0A1 VAL 437 HA 0.24 0.09 0.61 -0.75 4.13 4.32 1ua0A1 VAL 437 HB 0.05 -0.01 0.13 -0.04 2.12 2.25 1ua0A1 VAL 437 HG13 0.12 0.04 -0.02 -0.04 0.97 1.08 1ua0A1 VAL 437 HG23 -0.01 -0.02 0.02 -0.04 0.95 0.90 1ua0A1 PRO 438 HA 0.03 0.11 0.49 -0.51 4.44 4.56 1ua0A1 PRO 438 HB2 -0.02 -0.11 0.10 -0.04 2.28 2.21 1ua0A1 PRO 438 HB3 -0.02 0.18 0.09 -0.04 2.02 2.23 1ua0A1 PRO 438 HG2 0.03 -0.07 -0.11 -0.04 2.03 1.83 1ua0A1 PRO 438 HG3 -0.09 0.05 -0.08 -0.04 2.03 1.87 1ua0A1 PRO 438 HD2 0.30 -0.02 0.17 -0.04 3.68 4.10 1ua0A1 PRO 438 HD3 0.19 0.35 0.18 -0.04 3.65 4.33 1ua0A1 ASP 439 H 0.00 0.10 0.15 -0.55 8.40 8.10 1ua0A1 ASP 439 HA 0.01 0.15 0.49 -0.75 4.63 4.53 1ua0A1 ASP 439 HB2 -0.01 -0.06 0.12 -0.04 2.71 2.71 1ua0A1 ASP 439 HB3 -0.00 -0.01 0.12 -0.04 2.70 2.77 1ua0A1 GLU 440 H 0.00 0.17 0.18 -0.55 8.60 8.40 1ua0A1 GLU 440 HA -0.05 0.08 0.33 -0.75 4.29 3.89 1ua0A1 GLU 440 HB2 0.02 0.04 0.18 -0.04 2.09 2.29 1ua0A1 GLU 440 HB3 -0.02 0.04 0.12 -0.04 1.99 2.09 1ua0A1 GLU 440 HG2 -0.15 -0.03 -0.15 -0.04 2.34 1.97 1ua0A1 GLU 440 HG3 -0.04 0.01 0.05 -0.04 2.34 2.33 1ua0A1 PRO 441 HA -0.02 0.07 0.44 -0.51 4.44 4.43 1ua0A1 PRO 441 HB2 -0.01 0.07 -0.02 -0.04 2.28 2.28 1ua0A1 PRO 441 HB3 -0.01 0.05 0.09 -0.04 2.02 2.11 1ua0A1 PRO 441 HG2 -0.02 -0.03 -0.01 -0.04 2.03 1.94 1ua0A1 PRO 441 HG3 -0.01 0.09 0.03 -0.04 2.03 2.09 1ua0A1 PRO 441 HD2 -0.02 -0.05 -0.22 -0.04 3.68 3.36 1ua0A1 PRO 441 HD3 -0.02 0.15 0.09 -0.04 3.65 3.83 1ua0A1 VAL 442 H -0.03 0.20 -0.22 -0.55 8.24 7.64 1ua0A1 VAL 442 HA -0.03 0.06 0.43 -0.75 4.13 3.84 1ua0A1 VAL 442 HB -0.04 0.08 0.09 -0.04 2.12 2.21 1ua0A1 VAL 442 HG13 -0.08 0.01 -0.09 -0.04 0.97 0.77 1ua0A1 VAL 442 HG23 -0.03 -0.01 0.02 -0.04 0.95 0.90 1ua0A1 LEU 443 H -0.05 0.57 -0.17 -0.55 8.37 8.18 1ua0A1 LEU 443 HA 0.02 0.02 0.33 -0.75 4.35 3.97 1ua0A1 LEU 443 HB2 0.02 0.16 -0.17 -0.04 1.64 1.61 1ua0A1 LEU 443 HB3 -0.06 0.01 0.00 -0.04 1.64 1.55 1ua0A1 LEU 443 HG 0.20 0.02 -0.05 -0.04 1.64 1.77 1ua0A1 LEU 443 HD13 0.17 0.00 -0.09 -0.04 0.93 0.97 1ua0A1 LEU 443 HD23 0.23 -0.04 -0.13 -0.04 0.89 0.91 1ua0A1 ALA 444 H -0.31 0.87 -0.04 -0.55 8.40 8.37 1ua0A1 ALA 444 HA -0.68 -0.02 0.31 -0.75 4.34 3.20 1ua0A1 ALA 444 HB3 -0.79 0.01 0.03 -0.04 1.41 0.62 1ua0A1 GLU 445 H -0.11 0.51 -0.18 -0.55 8.60 8.27 1ua0A1 GLU 445 HA -0.37 0.05 0.40 -0.75 4.29 3.61 1ua0A1 GLU 445 HB2 0.17 0.04 0.12 -0.04 2.09 2.38 1ua0A1 GLU 445 HB3 0.02 0.09 0.10 -0.04 1.99 2.16 1ua0A1 GLU 445 HG2 0.03 -0.02 -0.15 -0.04 2.34 2.16 1ua0A1 GLU 445 HG3 0.12 0.00 0.10 -0.04 2.34 2.52 1ua0A1 HIS 446 H 0.00 0.47 -0.31 -0.55 8.41 8.02 1ua0A1 HIS 446 HA -0.07 -0.00 0.46 -0.75 4.63 4.26 1ua0A1 HIS 446 HB2 -0.12 0.08 0.11 -0.04 3.26 3.29 1ua0A1 HIS 446 HB3 -0.09 0.16 0.19 -0.04 3.20 3.42 1ua0A1 HIS 446 HD2 -0.11 0.03 -0.07 -0.04 6.97 6.78 1ua0A1 HIS 446 HE1 -0.07 0.29 -0.09 -0.04 7.75 7.83 1ua0A1 LEU 447 H -0.03 0.63 -0.03 -0.55 8.37 8.40 1ua0A1 LEU 447 HA -0.18 -0.04 0.34 -0.75 4.35 3.71 1ua0A1 LEU 447 HB2 0.11 0.13 -0.03 -0.04 1.64 1.79 1ua0A1 LEU 447 HB3 0.05 -0.07 -0.09 -0.04 1.64 1.50 1ua0A1 LEU 447 HG 0.14 0.26 -0.06 -0.04 1.64 1.94 1ua0A1 LEU 447 HD13 0.24 -0.00 -0.28 -0.04 0.93 0.85 1ua0A1 LEU 447 HD23 0.09 -0.04 -0.10 -0.04 0.89 0.79 1ua0A1 VAL 448 H -0.20 0.53 -0.34 -0.55 8.24 7.68 1ua0A1 VAL 448 HA -0.09 0.01 0.44 -0.75 4.13 3.74 1ua0A1 VAL 448 HB -0.44 0.11 0.09 -0.04 2.12 1.84 1ua0A1 VAL 448 HG13 -0.07 -0.00 -0.20 -0.04 0.97 0.66 1ua0A1 VAL 448 HG23 -0.58 0.02 -0.13 -0.04 0.95 0.22 1ua0A1 ARG 449 H -0.09 0.61 -0.11 -0.55 8.46 8.32 1ua0A1 ARG 449 HA 0.04 0.04 0.45 -0.75 4.34 4.10 1ua0A1 ARG 449 HB2 0.01 0.10 0.26 -0.04 1.90 2.23 1ua0A1 ARG 449 HB3 0.06 -0.02 0.12 -0.04 1.80 1.92 1ua0A1 ARG 449 HG2 0.06 0.02 0.10 -0.04 1.67 1.81 1ua0A1 ARG 449 HG3 0.03 0.04 0.10 -0.04 1.67 1.79 1ua0A1 ARG 449 HD2 0.05 -0.06 -0.05 -0.04 3.22 3.12 1ua0A1 ARG 449 HD3 0.06 0.02 -0.08 -0.04 3.22 3.18 1ua0A1 LYS 450 H -0.15 0.57 -0.19 -0.55 8.42 8.10 1ua0A1 LYS 450 HA -0.08 -0.02 0.39 -0.75 4.32 3.86 1ua0A1 LYS 450 HB2 -0.17 0.13 0.11 -0.04 1.87 1.90 1ua0A1 LYS 450 HB3 -0.15 -0.11 -0.01 -0.04 1.79 1.48 1ua0A1 LYS 450 HG2 -0.25 -0.05 -0.02 -0.04 1.46 1.09 1ua0A1 LYS 450 HG3 -0.74 0.23 -0.06 -0.04 1.46 0.85 1ua0A1 LYS 450 HD2 -0.24 -0.17 0.03 -0.04 1.69 1.26 1ua0A1 LYS 450 HD3 -0.24 -0.01 -0.01 -0.04 1.68 1.37 1ua0A1 LYS 450 HE2 -0.32 0.05 -0.10 -0.04 2.99 2.59 1ua0A1 LYS 450 HE3 -0.13 0.02 -0.03 -0.04 2.99 2.81 1ua0A1 ALA 451 H -0.04 0.58 -0.22 -0.55 8.40 8.17 1ua0A1 ALA 451 HA 0.06 -0.03 0.29 -0.75 4.34 3.90 1ua0A1 ALA 451 HB3 0.02 0.04 -0.03 -0.04 1.41 1.40 1ua0A1 ALA 452 H 0.02 0.67 -0.21 -0.55 8.40 8.34 1ua0A1 ALA 452 HA 0.11 -0.01 0.41 -0.75 4.34 4.09 1ua0A1 ALA 452 HB3 0.10 0.04 0.08 -0.04 1.41 1.58 1ua0A1 ALA 453 H 0.01 0.58 -0.25 -0.55 8.40 8.19 1ua0A1 ALA 453 HA -0.55 0.03 0.37 -0.75 4.34 3.44 1ua0A1 ALA 453 HB3 -0.18 0.02 0.01 -0.04 1.41 1.22 1ua0A1 ILE 454 H 0.01 0.55 -0.18 -0.55 8.25 8.08 1ua0A1 ILE 454 HA 0.04 -0.05 0.30 -0.75 4.18 3.71 1ua0A1 ILE 454 HB 0.14 0.16 0.12 -0.04 1.89 2.27 1ua0A1 ILE 454 HG12 0.12 -0.13 -0.13 -0.04 1.49 1.32 1ua0A1 ILE 454 HG13 0.03 0.12 0.00 -0.04 1.21 1.32 1ua0A1 ILE 454 HG23 0.23 0.01 -0.31 -0.04 0.93 0.82 1ua0A1 ILE 454 HD13 0.11 -0.04 -0.16 -0.04 0.88 0.75 1ua0A1 TRP 455 H 0.28 0.65 -0.13 -0.55 7.97 8.23 1ua0A1 TRP 455 HA -0.00 -0.04 0.34 -0.75 4.62 4.17 1ua0A1 TRP 455 HB2 0.03 0.02 0.14 -0.04 3.23 3.37 1ua0A1 TRP 455 HB3 0.00 0.15 0.15 -0.04 3.23 3.49 1ua0A1 TRP 455 HD1 0.02 0.03 -0.13 -0.04 7.22 7.10 1ua0A1 TRP 455 HE1 0.01 -0.00 -0.12 -0.04 10.20 10.05 1ua0A1 TRP 455 HE3 0.05 -0.04 -0.04 -0.04 7.59 7.52 1ua0A1 TRP 455 HZ2 -0.00 -0.02 -0.11 -0.04 7.44 7.27 1ua0A1 TRP 455 HZ3 0.06 -0.04 -0.29 -0.04 7.13 6.82 1ua0A1 TRP 455 HH2 0.02 0.00 -0.06 -0.04 7.19 7.11 1ua0A1 GLU 456 H 0.11 0.51 -0.25 -0.55 8.60 8.43 1ua0A1 GLU 456 HA -0.07 0.02 0.47 -0.75 4.29 3.95 1ua0A1 GLU 456 HB2 0.14 -0.02 0.09 -0.04 2.09 2.26 1ua0A1 GLU 456 HB3 -0.13 0.08 0.17 -0.04 1.99 2.06 1ua0A1 GLU 456 HG2 0.27 -0.04 -0.03 -0.04 2.34 2.49 1ua0A1 GLU 456 HG3 0.02 0.01 -0.29 -0.04 2.34 2.04 1ua0A1 LEU 457 H -0.10 0.70 -0.03 -0.55 8.37 8.39 1ua0A1 LEU 457 HA 0.03 0.12 0.60 -0.75 4.35 4.34 1ua0A1 LEU 457 HB2 -0.11 0.01 0.01 -0.04 1.64 1.51 1ua0A1 LEU 457 HB3 0.05 -0.09 0.03 -0.04 1.64 1.59 1ua0A1 LEU 457 HG -0.31 0.08 0.03 -0.04 1.64 1.40 1ua0A1 LEU 457 HD13 -0.17 -0.04 -0.13 -0.04 0.93 0.55 1ua0A1 LEU 457 HD23 0.14 0.01 -0.02 -0.04 0.89 0.97 1ua0A1 GLU 458 H -0.19 0.49 -0.24 -0.55 8.60 8.10 1ua0A1 GLU 458 HA -0.85 -0.06 0.32 -0.75 4.29 2.94 1ua0A1 GLU 458 HB2 -0.44 0.10 0.07 -0.04 2.09 1.78 1ua0A1 GLU 458 HB3 -0.44 0.05 0.07 -0.04 1.99 1.63 1ua0A1 GLU 458 HG2 -0.69 -0.02 -0.26 -0.04 2.34 1.33 1ua0A1 GLU 458 HG3 -1.93 -0.09 -0.03 -0.04 2.34 0.24 1ua0A1 ARG 459 H -0.24 0.25 -0.15 -0.55 8.46 7.77 1ua0A1 ARG 459 HA -0.17 0.01 0.38 -0.75 4.34 3.81 1ua0A1 ARG 459 HB2 -0.18 -0.00 0.09 -0.04 1.90 1.77 1ua0A1 ARG 459 HB3 -0.12 0.14 0.10 -0.04 1.80 1.88 1ua0A1 ARG 459 HG2 -0.08 0.02 -0.02 -0.04 1.67 1.54 1ua0A1 ARG 459 HG3 -0.06 -0.01 -0.26 -0.04 1.67 1.30 1ua0A1 ARG 459 HD2 -0.07 -0.00 -0.01 -0.04 3.22 3.10 1ua0A1 ARG 459 HD3 -0.10 -0.05 0.07 -0.04 3.22 3.10 1ua0A1 PRO 460 HA -0.02 0.03 0.45 -0.51 4.44 4.39 1ua0A1 PRO 460 HB2 0.14 0.06 0.07 -0.04 2.28 2.50 1ua0A1 PRO 460 HB3 0.02 0.03 0.08 -0.04 2.02 2.10 1ua0A1 PRO 460 HG2 0.05 0.09 0.08 -0.04 2.03 2.21 1ua0A1 PRO 460 HG3 0.01 -0.00 0.06 -0.04 2.03 2.05 1ua0A1 PRO 460 HD2 0.01 0.09 -0.24 -0.04 3.68 3.50 1ua0A1 PRO 460 HD3 -0.06 0.07 0.11 -0.04 3.65 3.73 1ua0A1 PHE 461 H 0.31 0.64 -0.15 -0.55 8.34 8.59 1ua0A1 PHE 461 HA 0.05 0.05 0.44 -0.75 4.62 4.42 1ua0A1 PHE 461 HB2 0.17 0.17 0.10 -0.04 3.15 3.55 1ua0A1 PHE 461 HB3 0.27 -0.09 -0.07 -0.04 3.06 3.13 1ua0A1 PHE 461 HD2 0.09 0.05 -0.09 -0.04 7.28 7.30 1ua0A1 PHE 461 HE2 0.08 -0.02 -0.06 -0.04 7.38 7.34 1ua0A1 PHE 461 HZ 0.09 0.21 0.00 -0.04 7.32 7.58 1ua0A1 LEU 462 H 0.03 0.67 -0.05 -0.55 8.37 8.48 1ua0A1 LEU 462 HA 0.13 -0.02 0.46 -0.75 4.35 4.16 1ua0A1 LEU 462 HB2 -0.08 0.12 0.17 -0.04 1.64 1.82 1ua0A1 LEU 462 HB3 -0.01 -0.06 0.02 -0.04 1.64 1.55 1ua0A1 LEU 462 HG -0.30 0.12 0.06 -0.04 1.64 1.47 1ua0A1 LEU 462 HD13 -0.15 -0.01 -0.06 -0.04 0.93 0.67 1ua0A1 LEU 462 HD23 0.22 -0.02 0.03 -0.04 0.89 1.08 1ua0A1 ASP 463 H -0.01 0.63 -0.12 -0.55 8.40 8.35 1ua0A1 ASP 463 HA -0.02 -0.00 0.46 -0.75 4.63 4.32 1ua0A1 ASP 463 HB2 -0.03 0.13 0.17 -0.04 2.71 2.94 1ua0A1 ASP 463 HB3 -0.03 -0.04 0.01 -0.04 2.70 2.60 1ua0A1 GLU 464 H -0.04 0.50 -0.14 -0.55 8.60 8.38 1ua0A1 GLU 464 HA -0.04 0.04 0.47 -0.75 4.29 4.01 1ua0A1 GLU 464 HB2 -0.12 0.06 0.13 -0.04 2.09 2.11 1ua0A1 GLU 464 HB3 -0.12 0.07 0.09 -0.04 1.99 1.98 1ua0A1 GLU 464 HG2 -0.06 -0.01 -0.07 -0.04 2.34 2.16 1ua0A1 GLU 464 HG3 -0.07 -0.03 0.06 -0.04 2.34 2.27 1ua0A1 LEU 465 H 0.02 0.50 -0.19 -0.55 8.37 8.16 1ua0A1 LEU 465 HA 0.01 0.10 0.37 -0.75 4.35 4.07 1ua0A1 LEU 465 HB2 0.07 0.12 0.14 -0.04 1.64 1.93 1ua0A1 LEU 465 HB3 0.05 -0.13 -0.28 -0.04 1.64 1.25 1ua0A1 LEU 465 HG 0.11 0.17 0.05 -0.04 1.64 1.93 1ua0A1 LEU 465 HD13 0.19 -0.05 -0.06 -0.04 0.93 0.97 1ua0A1 LEU 465 HD23 0.07 0.04 -0.04 -0.04 0.89 0.91 1ua0A1 ARG 466 H 0.01 0.59 -0.19 -0.55 8.46 8.31 1ua0A1 ARG 466 HA -0.00 -0.15 0.41 -0.75 4.34 3.84 1ua0A1 ARG 466 HB2 -0.00 0.04 0.17 -0.04 1.90 2.06 1ua0A1 ARG 466 HB3 -0.01 0.21 0.21 -0.04 1.80 2.17 1ua0A1 ARG 466 HG2 -0.01 -0.01 0.01 -0.04 1.67 1.62 1ua0A1 ARG 466 HG3 -0.01 0.03 -0.13 -0.04 1.67 1.52 1ua0A1 ARG 466 HD2 -0.00 -0.10 0.10 -0.04 3.22 3.17 1ua0A1 ARG 466 HD3 -0.00 -0.00 0.04 -0.04 3.22 3.21 1ua0A1 ARG 467 H -0.02 0.52 -0.13 -0.55 8.46 8.27 1ua0A1 ARG 467 HA -0.02 -0.02 0.42 -0.75 4.34 3.97 1ua0A1 ARG 467 HB2 -0.03 0.09 0.25 -0.04 1.90 2.17 1ua0A1 ARG 467 HB3 -0.02 0.05 -0.00 -0.04 1.80 1.78 1ua0A1 ARG 467 HG2 -0.01 -0.01 0.03 -0.04 1.67 1.64 1ua0A1 ARG 467 HG3 -0.01 -0.05 0.09 -0.04 1.67 1.65 1ua0A1 ARG 467 HD2 -0.02 -0.06 0.01 -0.04 3.22 3.12 1ua0A1 ARG 467 HD3 -0.02 0.03 0.01 -0.04 3.22 3.20 1ua0A1 ASN 468 H -0.03 0.47 -0.24 -0.55 8.53 8.19 1ua0A1 ASN 468 HA -0.05 0.07 0.52 -0.75 4.76 4.55 1ua0A1 ASN 468 HB2 -0.03 -0.02 0.13 -0.04 2.88 2.92 1ua0A1 ASN 468 HB3 -0.07 0.02 0.09 -0.04 2.79 2.79 1ua0A1 ASN 468 HD21 -0.03 -0.02 0.02 -0.04 7.03 6.96 1ua0A1 ASN 468 HD22 -0.05 0.00 0.00 -0.04 7.74 7.65 1ua0A1 GLU 469 H -0.04 0.41 -0.55 -0.55 8.60 7.88 1ua0A1 GLU 469 HA -0.07 -0.05 0.38 -0.75 4.29 3.80 1ua0A1 GLU 469 HB2 -0.21 0.34 0.12 -0.04 2.09 2.31 1ua0A1 GLU 469 HB3 -0.36 -0.12 0.28 -0.04 1.99 1.74 1ua0A1 GLU 469 HG2 -0.10 -0.06 0.06 -0.04 2.34 2.20 1ua0A1 GLU 469 HG3 -0.08 0.13 -0.18 -0.04 2.34 2.16 1ua0A1 GLN 470 H -0.01 0.77 -0.04 -0.55 8.47 8.65 1ua0A1 GLN 470 HA 0.06 0.25 0.90 -0.75 4.36 4.81 1ua0A1 GLN 470 HB2 0.02 -0.04 0.02 -0.04 2.15 2.11 1ua0A1 GLN 470 HB3 0.03 -0.13 0.12 -0.04 2.02 2.00 1ua0A1 GLN 470 HG2 0.04 0.26 -0.04 -0.04 2.40 2.62 1ua0A1 GLN 470 HG3 -0.01 0.13 -0.33 -0.04 2.39 2.14 1ua0A1 GLN 470 HE21 -0.07 0.26 0.11 -0.04 6.97 7.23 1ua0A1 GLN 470 HE22 -0.02 0.11 0.18 -0.04 7.69 7.91 1ua0A1 ASP 471 H 0.02 0.21 -0.19 -0.55 8.40 7.90 1ua0A1 ASP 471 HA 0.05 0.08 0.43 -0.75 4.63 4.43 1ua0A1 ASP 471 HB2 0.03 0.02 0.02 -0.04 2.71 2.74 1ua0A1 ASP 471 HB3 0.02 0.05 0.01 -0.04 2.70 2.74 1ua0A1 ARG 472 H 0.04 0.21 -0.15 -0.55 8.46 8.01 1ua0A1 ARG 472 HA 0.03 0.06 0.45 -0.75 4.34 4.13 1ua0A1 ARG 472 HB2 0.06 0.11 0.01 -0.04 1.90 2.04 1ua0A1 ARG 472 HB3 0.04 0.04 0.01 -0.04 1.80 1.84 1ua0A1 ARG 472 HG2 0.03 -0.00 -0.02 -0.04 1.67 1.63 1ua0A1 ARG 472 HG3 0.03 -0.04 0.02 -0.04 1.67 1.64 1ua0A1 ARG 472 HD2 0.03 0.00 -0.00 -0.04 3.22 3.20 1ua0A1 ARG 472 HD3 0.05 0.07 -0.00 -0.04 3.22 3.29 1ua0A1 LEU 473 H 0.06 0.13 -0.41 -0.55 8.37 7.60 1ua0A1 LEU 473 HA 0.04 0.06 0.36 -0.75 4.35 4.05 1ua0A1 LEU 473 HB2 0.07 0.13 0.13 -0.04 1.64 1.93 1ua0A1 LEU 473 HB3 0.05 0.11 0.05 -0.04 1.64 1.81 1ua0A1 LEU 473 HG 0.03 0.08 0.01 -0.04 1.64 1.72 1ua0A1 LEU 473 HD13 0.03 0.02 -0.17 -0.04 0.93 0.78 1ua0A1 LEU 473 HD23 0.04 -0.05 -0.02 -0.04 0.89 0.82 1ua0A1 LEU 474 H 0.05 0.41 -0.32 -0.55 8.37 7.95 1ua0A1 LEU 474 HA 0.03 0.01 0.58 -0.75 4.35 4.21 1ua0A1 LEU 474 HB2 0.06 0.06 0.07 -0.04 1.64 1.79 1ua0A1 LEU 474 HB3 0.07 0.12 0.20 -0.04 1.64 1.98 1ua0A1 LEU 474 HG 0.02 0.03 -0.36 -0.04 1.64 1.29 1ua0A1 LEU 474 HD13 -0.04 -0.03 -0.10 -0.04 0.93 0.72 1ua0A1 LEU 474 HD23 0.12 -0.01 -0.01 -0.04 0.89 0.94 1ua0A1 VAL 475 H 0.04 0.56 0.12 -0.55 8.24 8.41 1ua0A1 VAL 475 HA 0.02 0.04 0.46 -0.75 4.13 3.89 1ua0A1 VAL 475 HB 0.03 0.01 0.12 -0.04 2.12 2.24 1ua0A1 VAL 475 HG13 0.02 0.01 -0.05 -0.04 0.97 0.90 1ua0A1 VAL 475 HG23 0.06 0.02 0.09 -0.04 0.95 1.08 1ua0A1 GLU 476 H 0.02 0.59 -0.06 -0.55 8.60 8.60 1ua0A1 GLU 476 HA 0.00 0.19 0.91 -0.75 4.29 4.64 1ua0A1 GLU 476 HB2 0.02 0.15 0.08 -0.04 2.09 2.30 1ua0A1 GLU 476 HB3 0.01 -0.01 0.08 -0.04 1.99 2.03 1ua0A1 GLU 476 HG2 0.01 0.03 -0.05 -0.04 2.34 2.29 1ua0A1 GLU 476 HG3 0.02 -0.11 -0.10 -0.04 2.34 2.11 1ua0A1 LEU 477 H 0.01 0.15 -0.27 -0.55 8.37 7.72 1ua0A1 LEU 477 HA 0.00 0.24 1.08 -0.75 4.35 4.91 1ua0A1 LEU 477 HB2 0.01 -0.01 -0.02 -0.04 1.64 1.58 1ua0A1 LEU 477 HB3 0.02 0.19 0.30 -0.04 1.64 2.11 1ua0A1 LEU 477 HG 0.01 -0.05 -0.19 -0.04 1.64 1.36 1ua0A1 LEU 477 HD13 -0.00 0.01 -0.04 -0.04 0.93 0.86 1ua0A1 LEU 477 HD23 0.01 -0.01 0.02 -0.04 0.89 0.88 1ua0A1 GLU 478 H 0.02 0.61 0.31 -0.55 8.60 8.99 1ua0A1 GLU 478 HA 0.01 0.03 0.40 -0.75 4.29 3.98 1ua0A1 GLU 478 HB2 0.01 0.02 0.21 -0.04 2.09 2.29 1ua0A1 GLU 478 HB3 0.01 -0.10 0.06 -0.04 1.99 1.92 1ua0A1 GLU 478 HG2 0.05 0.16 0.13 -0.04 2.34 2.63 1ua0A1 GLU 478 HG3 0.09 0.00 0.02 -0.04 2.34 2.42 1ua0A1 GLN 479 H -0.01 0.66 0.02 -0.55 8.47 8.60 1ua0A1 GLN 479 HA -0.05 -0.11 0.49 -0.75 4.36 3.94 1ua0A1 GLN 479 HB2 -0.02 0.23 0.10 -0.04 2.15 2.42 1ua0A1 GLN 479 HB3 -0.04 -0.01 -0.02 -0.04 2.02 1.90 1ua0A1 GLN 479 HG2 -0.08 -0.21 -0.02 -0.04 2.40 2.04 1ua0A1 GLN 479 HG3 -0.03 0.26 0.01 -0.04 2.39 2.59 1ua0A1 GLN 479 HE21 0.04 0.36 -0.27 -0.04 6.97 7.06 1ua0A1 GLN 479 HE22 0.00 0.13 -0.05 -0.04 7.69 7.73 1ua0A1 PRO 480 HA -0.02 0.03 0.43 -0.51 4.44 4.36 1ua0A1 PRO 480 HB2 -0.01 0.11 -0.04 -0.04 2.28 2.30 1ua0A1 PRO 480 HB3 -0.02 -0.00 0.06 -0.04 2.02 2.02 1ua0A1 PRO 480 HG2 -0.01 0.14 -0.07 -0.04 2.03 2.06 1ua0A1 PRO 480 HG3 -0.01 0.02 0.03 -0.04 2.03 2.03 1ua0A1 PRO 480 HD2 -0.01 0.04 -0.67 -0.04 3.68 3.00 1ua0A1 PRO 480 HD3 -0.01 0.19 -0.13 -0.04 3.65 3.66 1ua0A1 LEU 481 H -0.02 0.58 -0.37 -0.55 8.37 8.02 1ua0A1 LEU 481 HA -0.02 0.00 0.37 -0.75 4.35 3.94 1ua0A1 LEU 481 HB2 -0.01 0.13 0.08 -0.04 1.64 1.80 1ua0A1 LEU 481 HB3 -0.02 0.10 0.15 -0.04 1.64 1.84 1ua0A1 LEU 481 HG -0.03 -0.10 -0.19 -0.04 1.64 1.27 1ua0A1 LEU 481 HD13 -0.04 -0.00 0.04 -0.04 0.93 0.89 1ua0A1 LEU 481 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.80 1ua0A1 SER 482 H -0.03 0.54 -0.20 -0.55 8.46 8.22 1ua0A1 SER 482 HA -0.02 -0.05 0.42 -0.75 4.49 4.08 1ua0A1 SER 482 HB2 -0.06 0.04 0.18 -0.04 3.95 4.07 1ua0A1 SER 482 HB3 -0.05 0.25 0.18 -0.04 3.93 4.26 1ua0A1 SER 483 H -0.03 0.45 -0.24 -0.55 8.46 8.09 1ua0A1 SER 483 HA -0.03 -0.02 0.44 -0.75 4.49 4.12 1ua0A1 SER 483 HB2 -0.03 0.21 0.14 -0.04 3.95 4.23 1ua0A1 SER 483 HB3 -0.04 -0.01 0.04 -0.04 3.93 3.89 1ua0A1 ILE 484 H -0.02 0.41 -0.15 -0.55 8.25 7.94 1ua0A1 ILE 484 HA -0.00 0.06 0.48 -0.75 4.18 3.96 1ua0A1 ILE 484 HB -0.02 0.10 0.15 -0.04 1.89 2.08 1ua0A1 ILE 484 HG12 -0.01 -0.02 0.02 -0.04 1.49 1.43 1ua0A1 ILE 484 HG13 -0.02 0.18 0.07 -0.04 1.21 1.40 1ua0A1 ILE 484 HG23 -0.02 -0.02 -0.11 -0.04 0.93 0.74 1ua0A1 ILE 484 HD13 -0.02 0.01 -0.11 -0.04 0.88 0.72 1ua0A1 LEU 485 H -0.00 0.66 -0.04 -0.55 8.37 8.45 1ua0A1 LEU 485 HA 0.02 0.02 0.39 -0.75 4.35 4.02 1ua0A1 LEU 485 HB2 0.04 0.11 0.17 -0.04 1.64 1.92 1ua0A1 LEU 485 HB3 0.15 -0.09 0.05 -0.04 1.64 1.71 1ua0A1 LEU 485 HG -0.05 0.18 0.03 -0.04 1.64 1.75 1ua0A1 LEU 485 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.82 1ua0A1 LEU 485 HD23 -0.30 -0.02 -0.03 -0.04 0.89 0.50 1ua0A1 ALA 486 H 0.04 0.47 -0.25 -0.55 8.40 8.12 1ua0A1 ALA 486 HA 0.15 -0.04 0.43 -0.75 4.34 4.13 1ua0A1 ALA 486 HB3 -0.00 0.04 0.12 -0.04 1.41 1.53 1ua0A1 GLU 487 H 0.04 0.44 -0.17 -0.55 8.60 8.37 1ua0A1 GLU 487 HA 0.10 0.02 0.44 -0.75 4.29 4.10 1ua0A1 GLU 487 HB2 0.02 0.10 0.16 -0.04 2.09 2.32 1ua0A1 GLU 487 HB3 0.01 -0.02 0.06 -0.04 1.99 2.01 1ua0A1 GLU 487 HG2 -0.01 -0.05 0.05 -0.04 2.34 2.29 1ua0A1 GLU 487 HG3 -0.00 0.32 0.17 -0.04 2.34 2.79 1ua0A1 MET 488 H 0.09 0.45 -0.18 -0.55 8.47 8.28 1ua0A1 MET 488 HA 0.06 0.15 0.44 -0.75 4.52 4.42 1ua0A1 MET 488 HB2 0.14 0.01 0.17 -0.04 2.15 2.42 1ua0A1 MET 488 HB3 0.19 0.08 -0.09 -0.04 2.03 2.17 1ua0A1 MET 488 HG2 0.04 0.01 -0.41 -0.04 2.63 2.23 1ua0A1 MET 488 HG3 0.03 0.05 -0.03 -0.04 2.56 2.57 1ua0A1 MET 488 HE3 -0.16 -0.02 -0.38 -0.04 2.10 1.49 1ua0A1 GLU 489 H 0.27 0.59 -0.03 -0.55 8.60 8.88 1ua0A1 GLU 489 HA 0.26 -0.01 0.47 -0.75 4.29 4.25 1ua0A1 GLU 489 HB2 0.46 0.01 0.15 -0.04 2.09 2.67 1ua0A1 GLU 489 HB3 0.59 0.14 0.09 -0.04 1.99 2.76 1ua0A1 GLU 489 HG2 0.35 -0.09 -0.03 -0.04 2.34 2.53 1ua0A1 GLU 489 HG3 0.40 0.38 0.15 -0.04 2.34 3.24 1ua0A1 PHE 490 H 0.36 0.54 -0.11 -0.55 8.34 8.58 1ua0A1 PHE 490 HA 0.14 -0.04 0.38 -0.75 4.62 4.35 1ua0A1 PHE 490 HB2 -0.01 -0.05 0.13 -0.04 3.15 3.18 1ua0A1 PHE 490 HB3 -0.06 0.07 0.15 -0.04 3.06 3.18 1ua0A1 PHE 490 HD2 -0.64 -0.02 -0.03 -0.04 7.28 6.56 1ua0A1 PHE 490 HE2 -0.97 -0.04 -0.08 -0.04 7.38 6.25 1ua0A1 PHE 490 HZ -0.39 0.01 -0.07 -0.04 7.32 6.83 1ua0A1 ALA 491 H 0.05 0.50 -0.20 -0.55 8.40 8.21 1ua0A1 ALA 491 HA -0.32 -0.06 0.43 -0.75 4.34 3.63 1ua0A1 ALA 491 HB3 -0.17 -0.00 0.16 -0.04 1.41 1.36 1ua0A1 GLY 492 H -0.02 0.37 -0.10 -0.55 8.43 8.14 1ua0A1 GLY 492 HA2 -0.23 0.00 0.49 -0.51 4.01 3.76 1ua0A1 GLY 492 HA3 -0.71 0.03 0.39 -0.51 4.01 3.22 1ua0A1 VAL 493 H -0.18 0.48 0.35 -0.55 8.24 8.34 1ua0A1 VAL 493 HA -0.02 0.14 0.92 -0.75 4.13 4.42 1ua0A1 VAL 493 HB 0.14 -0.06 0.11 -0.04 2.12 2.27 1ua0A1 VAL 493 HG13 0.23 0.04 -0.09 -0.04 0.97 1.10 1ua0A1 VAL 493 HG23 -0.02 -0.01 -0.15 -0.04 0.95 0.73 1ua0A1 LYS 494 H -0.01 0.16 0.13 -0.55 8.42 8.14 1ua0A1 LYS 494 HA -0.07 0.15 0.55 -0.75 4.32 4.20 1ua0A1 LYS 494 HB2 -0.05 -0.07 -0.02 -0.04 1.87 1.69 1ua0A1 LYS 494 HB3 -0.01 0.20 -0.17 -0.04 1.79 1.77 1ua0A1 LYS 494 HG2 -0.04 0.02 -0.11 -0.04 1.46 1.28 1ua0A1 LYS 494 HG3 -0.05 -0.02 -0.10 -0.04 1.46 1.25 1ua0A1 LYS 494 HD2 -0.06 0.10 -0.02 -0.04 1.69 1.67 1ua0A1 LYS 494 HD3 -0.07 -0.04 0.03 -0.04 1.68 1.56 1ua0A1 LYS 494 HE2 -0.04 -0.08 0.05 -0.04 2.99 2.87 1ua0A1 LYS 494 HE3 -0.05 0.11 0.07 -0.04 2.99 3.08 1ua0A1 VAL 495 H -0.08 0.81 0.47 -0.55 8.24 8.89 1ua0A1 VAL 495 HA -0.23 0.30 1.16 -0.75 4.13 4.62 1ua0A1 VAL 495 HB -0.13 0.02 0.07 -0.04 2.12 2.04 1ua0A1 VAL 495 HG13 -0.26 -0.05 -0.25 -0.04 0.97 0.37 1ua0A1 VAL 495 HG23 -0.32 0.02 -0.18 -0.04 0.95 0.43 1ua0A1 ASP 496 H -0.11 0.84 0.31 -0.55 8.40 8.89 1ua0A1 ASP 496 HA -0.04 0.12 0.66 -0.75 4.63 4.61 1ua0A1 ASP 496 HB2 -0.02 0.14 0.13 -0.04 2.71 2.92 1ua0A1 ASP 496 HB3 -0.04 -0.03 0.33 -0.04 2.70 2.92 1ua0A1 THR 497 H -0.05 0.51 0.09 -0.55 8.28 8.28 1ua0A1 THR 497 HA -0.06 0.06 0.30 -0.75 4.39 3.94 1ua0A1 THR 497 HB -0.03 -0.01 0.00 -0.04 4.32 4.24 1ua0A1 THR 497 HG23 -0.05 0.07 0.01 -0.04 1.22 1.21 1ua0A1 LYS 498 H -0.03 0.16 -0.17 -0.55 8.42 7.83 1ua0A1 LYS 498 HA -0.02 0.09 0.41 -0.75 4.32 4.05 1ua0A1 LYS 498 HB2 -0.02 -0.01 0.06 -0.04 1.87 1.86 1ua0A1 LYS 498 HB3 -0.02 0.02 -0.00 -0.04 1.79 1.75 1ua0A1 LYS 498 HG2 -0.02 -0.02 0.05 -0.04 1.46 1.44 1ua0A1 LYS 498 HG3 -0.01 0.05 0.03 -0.04 1.46 1.48 1ua0A1 LYS 498 HD2 -0.01 0.00 0.01 -0.04 1.69 1.65 1ua0A1 LYS 498 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.61 1ua0A1 LYS 498 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1ua0A1 LYS 498 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 1ua0A1 ARG 499 H -0.03 0.18 -0.20 -0.55 8.46 7.86 1ua0A1 ARG 499 HA -0.02 0.02 0.40 -0.75 4.34 3.99 1ua0A1 ARG 499 HB2 -0.02 -0.02 0.09 -0.04 1.90 1.91 1ua0A1 ARG 499 HB3 -0.03 0.21 0.16 -0.04 1.80 2.10 1ua0A1 ARG 499 HG2 -0.03 0.08 -0.16 -0.04 1.67 1.52 1ua0A1 ARG 499 HG3 -0.03 -0.02 -0.26 -0.04 1.67 1.32 1ua0A1 ARG 499 HD2 -0.03 -0.08 0.05 -0.04 3.22 3.12 1ua0A1 ARG 499 HD3 -0.03 0.01 -0.01 -0.04 3.22 3.16 1ua0A1 LEU 500 H -0.04 0.49 -0.11 -0.55 8.37 8.17 1ua0A1 LEU 500 HA -0.02 0.01 0.38 -0.75 4.35 3.97 1ua0A1 LEU 500 HB2 -0.06 0.09 0.09 -0.04 1.64 1.72 1ua0A1 LEU 500 HB3 -0.03 0.08 0.05 -0.04 1.64 1.69 1ua0A1 LEU 500 HG -0.00 -0.04 0.09 -0.04 1.64 1.65 1ua0A1 LEU 500 HD13 0.01 0.01 0.08 -0.04 0.93 0.98 1ua0A1 LEU 500 HD23 -0.07 0.02 -0.04 -0.04 0.89 0.75 1ua0A1 GLU 501 H -0.02 0.60 -0.19 -0.55 8.60 8.45 1ua0A1 GLU 501 HA -0.01 0.01 0.49 -0.75 4.29 4.02 1ua0A1 GLU 501 HB2 -0.02 0.10 0.17 -0.04 2.09 2.31 1ua0A1 GLU 501 HB3 -0.01 -0.06 0.01 -0.04 1.99 1.89 1ua0A1 GLU 501 HG2 -0.01 -0.05 0.02 -0.04 2.34 2.25 1ua0A1 GLU 501 HG3 -0.02 0.04 0.03 -0.04 2.34 2.36 1ua0A1 GLN 502 H -0.02 0.55 -0.15 -0.55 8.47 8.31 1ua0A1 GLN 502 HA -0.01 0.01 0.46 -0.75 4.36 4.06 1ua0A1 GLN 502 HB2 -0.02 0.09 0.14 -0.04 2.15 2.32 1ua0A1 GLN 502 HB3 -0.02 0.11 0.16 -0.04 2.02 2.23 1ua0A1 GLN 502 HG2 -0.02 -0.00 -0.00 -0.04 2.40 2.34 1ua0A1 GLN 502 HG3 -0.02 -0.04 -0.10 -0.04 2.39 2.19 1ua0A1 GLN 502 HE21 -0.01 -0.01 0.00 -0.04 6.97 6.92 1ua0A1 GLN 502 HE22 -0.01 0.02 -0.00 -0.04 7.69 7.65 1ua0A1 MET 503 H -0.02 0.59 -0.13 -0.55 8.47 8.36 1ua0A1 MET 503 HA -0.02 -0.01 0.41 -0.75 4.52 4.15 1ua0A1 MET 503 HB2 -0.01 0.21 0.13 -0.04 2.15 2.44 1ua0A1 MET 503 HB3 -0.01 -0.08 -0.03 -0.04 2.03 1.87 1ua0A1 MET 503 HG2 -0.03 -0.07 -0.01 -0.04 2.63 2.47 1ua0A1 MET 503 HG3 -0.03 0.17 0.03 -0.04 2.56 2.69 1ua0A1 MET 503 HE3 -0.02 -0.03 -0.13 -0.04 2.10 1.87 1ua0A1 GLY 504 H -0.01 0.47 -0.29 -0.55 8.43 8.05 1ua0A1 GLY 504 HA2 -0.01 -0.06 0.37 -0.51 4.01 3.80 1ua0A1 GLY 504 HA3 -0.01 0.11 0.31 -0.51 4.01 3.91 1ua0A1 LYS 505 H -0.01 0.53 -0.17 -0.55 8.42 8.21 1ua0A1 LYS 505 HA -0.01 0.01 0.43 -0.75 4.32 3.99 1ua0A1 LYS 505 HB2 -0.01 0.13 0.17 -0.04 1.87 2.13 1ua0A1 LYS 505 HB3 -0.01 -0.06 0.03 -0.04 1.79 1.71 1ua0A1 LYS 505 HG2 -0.01 -0.05 0.04 -0.04 1.46 1.40 1ua0A1 LYS 505 HG3 -0.01 0.25 0.09 -0.04 1.46 1.75 1ua0A1 LYS 505 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.66 1ua0A1 LYS 505 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.61 1ua0A1 LYS 505 HE2 -0.01 0.01 -0.07 -0.04 2.99 2.88 1ua0A1 LYS 505 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1ua0A1 GLU 506 H -0.01 0.53 -0.11 -0.55 8.60 8.46 1ua0A1 GLU 506 HA -0.01 -0.00 0.46 -0.75 4.29 3.99 1ua0A1 GLU 506 HB2 -0.01 0.14 0.21 -0.04 2.09 2.39 1ua0A1 GLU 506 HB3 -0.01 -0.07 0.01 -0.04 1.99 1.88 1ua0A1 GLU 506 HG2 -0.01 -0.05 0.05 -0.04 2.34 2.29 1ua0A1 GLU 506 HG3 -0.01 0.04 0.06 -0.04 2.34 2.39 1ua0A1 LEU 507 H -0.02 0.76 -0.06 -0.55 8.37 8.51 1ua0A1 LEU 507 HA -0.04 -0.03 0.44 -0.75 4.35 3.96 1ua0A1 LEU 507 HB2 -0.03 0.15 0.14 -0.04 1.64 1.86 1ua0A1 LEU 507 HB3 -0.05 -0.08 -0.00 -0.04 1.64 1.47 1ua0A1 LEU 507 HG -0.02 0.15 -0.00 -0.04 1.64 1.72 1ua0A1 LEU 507 HD13 -0.02 -0.00 -0.10 -0.04 0.93 0.77 1ua0A1 LEU 507 HD23 -0.05 -0.03 0.01 -0.04 0.89 0.79 1ua0A1 ALA 508 H -0.02 0.60 -0.21 -0.55 8.40 8.22 1ua0A1 ALA 508 HA -0.02 -0.04 0.39 -0.75 4.34 3.92 1ua0A1 ALA 508 HB3 -0.01 0.06 0.13 -0.04 1.41 1.55 1ua0A1 GLU 509 H -0.01 0.44 -0.26 -0.55 8.60 8.23 1ua0A1 GLU 509 HA 0.01 0.04 0.50 -0.75 4.29 4.08 1ua0A1 GLU 509 HB2 0.00 0.11 0.22 -0.04 2.09 2.37 1ua0A1 GLU 509 HB3 0.01 -0.05 0.04 -0.04 1.99 1.94 1ua0A1 GLU 509 HG2 0.00 -0.05 0.03 -0.04 2.34 2.28 1ua0A1 GLU 509 HG3 -0.00 0.36 0.11 -0.04 2.34 2.76 1ua0A1 GLN 510 H -0.00 0.62 0.08 -0.55 8.47 8.62 1ua0A1 GLN 510 HA 0.02 0.01 0.41 -0.75 4.36 4.05 1ua0A1 GLN 510 HB2 -0.03 0.06 0.15 -0.04 2.15 2.29 1ua0A1 GLN 510 HB3 0.03 -0.06 0.04 -0.04 2.02 1.99 1ua0A1 GLN 510 HG2 0.03 -0.04 0.05 -0.04 2.40 2.40 1ua0A1 GLN 510 HG3 0.00 0.26 0.12 -0.04 2.39 2.73 1ua0A1 GLN 510 HE21 0.05 -0.02 -0.02 -0.04 6.97 6.93 1ua0A1 GLN 510 HE22 0.04 0.00 -0.00 -0.04 7.69 7.69 1ua0A1 LEU 511 H -0.03 0.82 -0.18 -0.55 8.37 8.42 1ua0A1 LEU 511 HA -0.04 -0.05 0.42 -0.75 4.35 3.93 1ua0A1 LEU 511 HB2 -0.08 0.29 0.11 -0.04 1.64 1.92 1ua0A1 LEU 511 HB3 -0.02 0.08 0.07 -0.04 1.64 1.74 1ua0A1 LEU 511 HG -0.01 -0.04 -0.03 -0.04 1.64 1.51 1ua0A1 LEU 511 HD13 -0.39 -0.03 0.02 -0.04 0.93 0.50 1ua0A1 LEU 511 HD23 -0.13 -0.00 -0.08 -0.04 0.89 0.63 1ua0A1 GLY 512 H 0.01 0.58 -0.20 -0.55 8.43 8.28 1ua0A1 GLY 512 HA2 0.04 -0.03 0.41 -0.51 4.01 3.92 1ua0A1 GLY 512 HA3 0.02 0.11 0.36 -0.51 4.01 3.99 1ua0A1 THR 513 H 0.02 0.55 -0.15 -0.55 8.28 8.15 1ua0A1 THR 513 HA 0.02 0.02 0.45 -0.75 4.39 4.13 1ua0A1 THR 513 HB 0.04 0.11 0.17 -0.04 4.32 4.60 1ua0A1 THR 513 HG23 0.03 -0.02 -0.06 -0.04 1.22 1.12 1ua0A1 VAL 514 H 0.04 0.62 -0.07 -0.55 8.24 8.28 1ua0A1 VAL 514 HA 0.05 0.01 0.46 -0.75 4.13 3.89 1ua0A1 VAL 514 HB 0.09 0.08 0.17 -0.04 2.12 2.41 1ua0A1 VAL 514 HG13 0.11 -0.05 -0.07 -0.04 0.97 0.93 1ua0A1 VAL 514 HG23 0.12 0.09 0.04 -0.04 0.95 1.15 1ua0A1 GLU 515 H 0.01 0.74 -0.00 -0.55 8.60 8.80 1ua0A1 GLU 515 HA -0.47 -0.00 0.44 -0.75 4.29 3.50 1ua0A1 GLU 515 HB2 -0.45 -0.08 0.12 -0.04 2.09 1.64 1ua0A1 GLU 515 HB3 -0.02 0.01 0.14 -0.04 1.99 2.07 1ua0A1 GLU 515 HG2 0.01 0.18 0.23 -0.04 2.34 2.73 1ua0A1 GLU 515 HG3 -0.02 0.02 -0.10 -0.04 2.34 2.20 1ua0A1 GLN 516 H -0.06 0.40 -0.44 -0.55 8.47 7.83 1ua0A1 GLN 516 HA 0.08 0.02 0.52 -0.75 4.36 4.24 1ua0A1 GLN 516 HB2 0.03 0.25 0.19 -0.04 2.15 2.57 1ua0A1 GLN 516 HB3 0.02 0.07 0.11 -0.04 2.02 2.19 1ua0A1 GLN 516 HG2 0.05 -0.00 0.01 -0.04 2.40 2.42 1ua0A1 GLN 516 HG3 0.07 -0.04 -0.02 -0.04 2.39 2.36 1ua0A1 GLN 516 HE21 0.15 -0.02 -0.00 -0.04 6.97 7.06 1ua0A1 GLN 516 HE22 0.13 -0.01 0.01 -0.04 7.69 7.78 1ua0A1 ARG 517 H -0.03 0.53 -0.00 -0.55 8.46 8.40 1ua0A1 ARG 517 HA 0.01 0.02 0.43 -0.75 4.34 4.05 1ua0A1 ARG 517 HB2 0.01 0.03 0.15 -0.04 1.90 2.05 1ua0A1 ARG 517 HB3 -0.00 0.12 0.20 -0.04 1.80 2.07 1ua0A1 ARG 517 HG2 0.02 -0.02 0.00 -0.04 1.67 1.63 1ua0A1 ARG 517 HG3 0.02 -0.03 -0.17 -0.04 1.67 1.45 1ua0A1 ARG 517 HD2 0.02 -0.03 0.13 -0.04 3.22 3.30 1ua0A1 ARG 517 HD3 0.02 0.01 0.04 -0.04 3.22 3.25 1ua0A1 ILE 518 H -0.17 0.40 -0.42 -0.55 8.25 7.52 1ua0A1 ILE 518 HA -0.03 0.01 0.44 -0.75 4.18 3.85 1ua0A1 ILE 518 HB -0.52 0.14 0.15 -0.04 1.89 1.63 1ua0A1 ILE 518 HG12 -0.07 -0.07 -0.08 -0.04 1.49 1.24 1ua0A1 ILE 518 HG13 -0.12 0.28 0.02 -0.04 1.21 1.35 1ua0A1 ILE 518 HG23 -0.16 -0.02 -0.16 -0.04 0.93 0.56 1ua0A1 ILE 518 HD13 -0.26 0.01 -0.19 -0.04 0.88 0.41 1ua0A1 TYR 519 H -0.29 0.45 -0.06 -0.55 8.29 7.83 1ua0A1 TYR 519 HA 0.12 0.19 0.48 -0.75 4.56 4.60 1ua0A1 TYR 519 HB2 0.00 0.09 0.10 -0.04 3.06 3.22 1ua0A1 TYR 519 HB3 0.03 -0.07 -0.14 -0.04 2.98 2.76 1ua0A1 TYR 519 HD2 -0.02 0.07 0.11 -0.04 7.15 7.28 1ua0A1 TYR 519 HE2 -0.36 0.06 0.10 -0.04 6.85 6.60 1ua0A1 GLU 520 H 0.09 0.39 -0.40 -0.55 8.60 8.13 1ua0A1 GLU 520 HA 0.08 0.02 0.42 -0.75 4.29 4.06 1ua0A1 GLU 520 HB2 0.06 0.02 0.09 -0.04 2.09 2.22 1ua0A1 GLU 520 HB3 0.05 0.18 0.18 -0.04 1.99 2.35 1ua0A1 GLU 520 HG2 0.05 0.02 -0.21 -0.04 2.34 2.15 1ua0A1 GLU 520 HG3 0.04 -0.03 0.02 -0.04 2.34 2.33 1ua0A1 LEU 521 H 0.07 0.44 -0.09 -0.55 8.37 8.24 1ua0A1 LEU 521 HA 0.11 0.06 0.47 -0.75 4.35 4.23 1ua0A1 LEU 521 HB2 0.09 0.08 0.13 -0.04 1.64 1.89 1ua0A1 LEU 521 HB3 0.26 -0.12 0.05 -0.04 1.64 1.78 1ua0A1 LEU 521 HG 0.06 0.26 0.09 -0.04 1.64 2.01 1ua0A1 LEU 521 HD13 0.09 -0.07 -0.22 -0.04 0.93 0.68 1ua0A1 LEU 521 HD23 0.06 -0.02 -0.01 -0.04 0.89 0.88 1ua0A1 ALA 522 H 0.11 0.34 -0.35 -0.55 8.40 7.95 1ua0A1 ALA 522 HA -0.04 0.10 0.65 -0.75 4.34 4.30 1ua0A1 ALA 522 HB3 0.11 -0.01 0.04 -0.04 1.41 1.51 1ua0A1 GLY 523 H 0.08 0.26 -0.33 -0.55 8.43 7.90 1ua0A1 GLY 523 HA2 0.05 0.00 0.32 -0.51 4.01 3.87 1ua0A1 GLY 523 HA3 0.03 0.03 0.42 -0.51 4.01 3.97 1ua0A1 GLN 524 H 0.13 0.48 0.00 -0.55 8.47 8.53 1ua0A1 GLN 524 HA 0.03 -0.03 0.32 -0.75 4.36 3.92 1ua0A1 GLN 524 HB2 0.02 -0.09 0.14 -0.04 2.15 2.18 1ua0A1 GLN 524 HB3 0.01 0.33 0.18 -0.04 2.02 2.50 1ua0A1 GLN 524 HG2 -0.02 0.20 -0.43 -0.04 2.40 2.11 1ua0A1 GLN 524 HG3 0.08 -0.09 -0.49 -0.04 2.39 1.85 1ua0A1 GLN 524 HE21 -0.03 -0.08 -0.04 -0.04 6.97 6.79 1ua0A1 GLN 524 HE22 0.03 0.17 -0.05 -0.04 7.69 7.80 1ua0A1 GLU 525 H -0.04 0.13 0.15 -0.55 8.60 8.29 1ua0A1 GLU 525 HA -0.38 0.15 0.84 -0.75 4.29 4.15 1ua0A1 GLU 525 HB2 -0.26 -0.00 0.04 -0.04 2.09 1.83 1ua0A1 GLU 525 HB3 -0.89 -0.01 0.08 -0.04 1.99 1.13 1ua0A1 GLU 525 HG2 -0.56 0.03 -0.08 -0.04 2.34 1.69 1ua0A1 GLU 525 HG3 -0.20 -0.01 -0.00 -0.04 2.34 2.08 1ua0A1 PHE 526 H -0.07 0.31 0.22 -0.55 8.34 8.24 1ua0A1 PHE 526 HA -0.02 0.09 0.39 -0.75 4.62 4.33 1ua0A1 PHE 526 HB2 0.02 -0.09 -0.00 -0.04 3.15 3.04 1ua0A1 PHE 526 HB3 0.01 0.24 -0.20 -0.04 3.06 3.07 1ua0A1 PHE 526 HD2 0.08 0.01 -0.50 -0.04 7.28 6.83 1ua0A1 PHE 526 HE2 0.01 0.04 -0.16 -0.04 7.38 7.23 1ua0A1 PHE 526 HZ -0.08 0.01 -0.11 -0.04 7.32 7.10 1ua0A1 ASN 527 H 0.17 0.19 0.07 -0.55 8.53 8.40 1ua0A1 ASN 527 HA -0.05 0.14 0.65 -0.75 4.76 4.75 1ua0A1 ASN 527 HB2 0.05 0.08 0.10 -0.04 2.88 3.07 1ua0A1 ASN 527 HB3 0.08 -0.04 0.21 -0.04 2.79 3.00 1ua0A1 ASN 527 HD21 0.03 0.05 -0.04 -0.04 7.03 7.04 1ua0A1 ASN 527 HD22 0.03 0.05 -0.01 -0.04 7.74 7.77 1ua0A1 ILE 528 H -0.35 0.35 0.21 -0.55 8.25 7.90 1ua0A1 ILE 528 HA -0.18 0.08 0.28 -0.75 4.18 3.61 1ua0A1 ILE 528 HB -0.64 -0.01 0.03 -0.04 1.89 1.23 1ua0A1 ILE 528 HG12 -1.12 0.02 -0.01 -0.04 1.49 0.34 1ua0A1 ILE 528 HG13 -0.73 0.10 0.17 -0.04 1.21 0.71 1ua0A1 ILE 528 HG23 -0.36 0.01 -0.02 -0.04 0.93 0.52 1ua0A1 ILE 528 HD13 -1.10 0.02 0.06 -0.04 0.88 -0.18 1ua0A1 ASN 529 H 0.02 0.03 -0.39 -0.55 8.53 7.65 1ua0A1 ASN 529 HA 0.12 0.14 0.42 -0.75 4.76 4.68 1ua0A1 ASN 529 HB2 0.07 -0.03 -0.01 -0.04 2.88 2.87 1ua0A1 ASN 529 HB3 0.07 0.03 0.09 -0.04 2.79 2.94 1ua0A1 ASN 529 HD21 0.06 0.01 -0.04 -0.04 7.03 7.02 1ua0A1 ASN 529 HD22 0.08 0.02 0.01 -0.04 7.74 7.80 1ua0A1 SER 530 H 0.09 0.49 -0.60 -0.55 8.46 7.90 1ua0A1 SER 530 HA 0.07 0.26 0.91 -0.75 4.49 4.98 1ua0A1 SER 530 HB2 0.07 0.06 0.04 -0.04 3.95 4.08 1ua0A1 SER 530 HB3 0.12 0.16 0.24 -0.04 3.93 4.41 1ua0A1 PRO 531 HA 0.12 0.09 0.32 -0.51 4.44 4.46 1ua0A1 PRO 531 HB2 0.08 0.03 -0.02 -0.04 2.28 2.33 1ua0A1 PRO 531 HB3 0.10 -0.00 0.04 -0.04 2.02 2.12 1ua0A1 PRO 531 HG2 0.06 0.05 0.04 -0.04 2.03 2.14 1ua0A1 PRO 531 HG3 0.08 0.06 -0.00 -0.04 2.03 2.13 1ua0A1 PRO 531 HD2 0.06 0.06 0.20 -0.04 3.68 3.97 1ua0A1 PRO 531 HD3 0.07 0.48 0.18 -0.04 3.65 4.35 1ua0A1 LYS 532 H 0.09 0.07 -0.42 -0.55 8.42 7.61 1ua0A1 LYS 532 HA 0.11 0.14 0.49 -0.75 4.32 4.31 1ua0A1 LYS 532 HB2 0.05 0.03 0.02 -0.04 1.87 1.93 1ua0A1 LYS 532 HB3 0.06 -0.05 0.04 -0.04 1.79 1.80 1ua0A1 LYS 532 HG2 0.06 0.00 -0.23 -0.04 1.46 1.25 1ua0A1 LYS 532 HG3 0.02 0.03 -0.01 -0.04 1.46 1.46 1ua0A1 LYS 532 HD2 0.04 -0.02 -0.06 -0.04 1.69 1.60 1ua0A1 LYS 532 HD3 0.02 0.04 -0.05 -0.04 1.68 1.65 1ua0A1 LYS 532 HE2 0.03 -0.04 -0.02 -0.04 2.99 2.91 1ua0A1 LYS 532 HE3 0.02 0.02 -0.02 -0.04 2.99 2.97 1ua0A1 GLN 533 H 0.11 0.09 -0.06 -0.55 8.47 8.06 1ua0A1 GLN 533 HA 0.07 0.11 0.47 -0.75 4.36 4.26 1ua0A1 GLN 533 HB2 0.21 0.16 0.14 -0.04 2.15 2.62 1ua0A1 GLN 533 HB3 0.20 -0.01 0.02 -0.04 2.02 2.19 1ua0A1 GLN 533 HG2 0.08 0.06 0.02 -0.04 2.40 2.52 1ua0A1 GLN 533 HG3 0.09 -0.06 0.08 -0.04 2.39 2.45 1ua0A1 GLN 533 HE21 0.06 0.01 0.04 -0.04 6.97 7.04 1ua0A1 GLN 533 HE22 0.06 0.03 0.02 -0.04 7.69 7.76 1ua0A1 LEU 534 H 0.16 0.74 -0.09 -0.55 8.37 8.64 1ua0A1 LEU 534 HA 0.13 0.04 0.38 -0.75 4.35 4.15 1ua0A1 LEU 534 HB2 0.24 0.07 0.01 -0.04 1.64 1.92 1ua0A1 LEU 534 HB3 0.14 0.02 -0.03 -0.04 1.64 1.73 1ua0A1 LEU 534 HG 0.11 0.06 -0.05 -0.04 1.64 1.73 1ua0A1 LEU 534 HD13 0.02 -0.02 -0.29 -0.04 0.93 0.61 1ua0A1 LEU 534 HD23 0.17 -0.03 -0.00 -0.04 0.89 0.99 1ua0A1 GLY 535 H 0.14 0.29 -0.55 -0.55 8.43 7.77 1ua0A1 GLY 535 HA2 0.05 0.02 0.35 -0.51 4.01 3.92 1ua0A1 GLY 535 HA3 0.40 0.12 0.27 -0.51 4.01 4.29 1ua0A1 VAL 536 H 0.06 0.28 -0.52 -0.55 8.24 7.51 1ua0A1 VAL 536 HA 0.13 0.08 0.50 -0.75 4.13 4.09 1ua0A1 VAL 536 HB -0.02 0.16 0.14 -0.04 2.12 2.35 1ua0A1 VAL 536 HG13 -0.01 -0.01 -0.11 -0.04 0.97 0.80 1ua0A1 VAL 536 HG23 0.11 0.07 0.03 -0.04 0.95 1.12 1ua0A1 ILE 537 H -0.23 0.33 -0.16 -0.55 8.25 7.64 1ua0A1 ILE 537 HA -0.26 0.08 0.48 -0.75 4.18 3.73 1ua0A1 ILE 537 HB -0.51 0.05 0.11 -0.04 1.89 1.51 1ua0A1 ILE 537 HG12 -0.69 0.10 0.02 -0.04 1.49 0.89 1ua0A1 ILE 537 HG13 -2.22 -0.05 -0.10 -0.04 1.21 -1.20 1ua0A1 ILE 537 HG23 -0.35 0.02 -0.13 -0.04 0.93 0.42 1ua0A1 ILE 537 HD13 -0.39 0.02 -0.08 -0.04 0.88 0.38 1ua0A1 LEU 538 H -0.34 0.44 -0.17 -0.55 8.37 7.75 1ua0A1 LEU 538 HA -0.38 0.09 0.45 -0.75 4.35 3.75 1ua0A1 LEU 538 HB2 -1.06 -0.01 0.10 -0.04 1.64 0.63 1ua0A1 LEU 538 HB3 -0.95 0.01 -0.08 -0.04 1.64 0.58 1ua0A1 LEU 538 HG -0.27 0.25 0.04 -0.04 1.64 1.62 1ua0A1 LEU 538 HD13 -0.27 -0.02 -0.10 -0.04 0.93 0.50 1ua0A1 LEU 538 HD23 -0.22 -0.02 -0.12 -0.04 0.89 0.49 1ua0A1 PHE 539 H -0.62 0.42 -0.04 -0.55 8.34 7.55 1ua0A1 PHE 539 HA -0.24 0.28 0.56 -0.75 4.62 4.46 1ua0A1 PHE 539 HB2 -1.24 0.07 0.06 -0.04 3.15 2.00 1ua0A1 PHE 539 HB3 -0.54 0.01 0.08 -0.04 3.06 2.56 1ua0A1 PHE 539 HD2 -0.46 0.25 -0.17 -0.04 7.28 6.86 1ua0A1 PHE 539 HE2 -0.04 0.07 -0.13 -0.04 7.38 7.24 1ua0A1 PHE 539 HZ -0.02 0.01 0.01 -0.04 7.32 7.28 1ua0A1 GLU 540 H -0.15 0.09 -0.47 -0.55 8.60 7.52 1ua0A1 GLU 540 HA -0.02 0.22 0.98 -0.75 4.29 4.72 1ua0A1 GLU 540 HB2 -0.01 0.30 0.24 -0.04 2.09 2.57 1ua0A1 GLU 540 HB3 0.01 -0.02 0.01 -0.04 1.99 1.94 1ua0A1 GLU 540 HG2 0.09 0.03 0.00 -0.04 2.34 2.42 1ua0A1 GLU 540 HG3 0.12 -0.04 -0.25 -0.04 2.34 2.13 1ua0A1 LYS 541 H -0.11 0.40 0.16 -0.55 8.42 8.31 1ua0A1 LYS 541 HA -0.06 0.07 0.52 -0.75 4.32 4.09 1ua0A1 LYS 541 HB2 -0.11 -0.07 0.15 -0.04 1.87 1.80 1ua0A1 LYS 541 HB3 -0.16 0.17 0.29 -0.04 1.79 2.05 1ua0A1 LYS 541 HG2 -0.08 0.03 -0.11 -0.04 1.46 1.26 1ua0A1 LYS 541 HG3 -0.06 -0.06 0.07 -0.04 1.46 1.38 1ua0A1 LYS 541 HD2 -0.10 -0.11 0.01 -0.04 1.69 1.44 1ua0A1 LYS 541 HD3 -0.13 0.04 0.05 -0.04 1.68 1.59 1ua0A1 LYS 541 HE2 -0.04 -0.11 0.02 -0.04 2.99 2.82 1ua0A1 LYS 541 HE3 -0.04 0.10 0.01 -0.04 2.99 3.02 1ua0A1 LEU 542 H -0.17 0.41 0.05 -0.55 8.37 8.12 1ua0A1 LEU 542 HA -0.07 0.16 0.74 -0.75 4.35 4.42 1ua0A1 LEU 542 HB2 -0.24 0.05 0.17 -0.04 1.64 1.59 1ua0A1 LEU 542 HB3 -0.20 -0.06 0.15 -0.04 1.64 1.49 1ua0A1 LEU 542 HG -0.24 0.15 0.04 -0.04 1.64 1.55 1ua0A1 LEU 542 HD13 -0.60 -0.05 -0.06 -0.04 0.93 0.18 1ua0A1 LEU 542 HD23 -0.13 0.03 -0.04 -0.04 0.89 0.71 1ua0A1 GLN 543 H -0.09 0.00 -0.71 -0.55 8.47 7.13 1ua0A1 GLN 543 HA -0.05 0.09 0.04 -0.75 4.36 3.69 1ua0A1 GLN 543 HB2 -0.03 0.20 -0.18 -0.04 2.15 2.10 1ua0A1 GLN 543 HB3 -0.03 -0.09 0.12 -0.04 2.02 1.97 1ua0A1 GLN 543 HG2 -0.03 0.10 -0.36 -0.04 2.40 2.07 1ua0A1 GLN 543 HG3 -0.01 -0.07 -0.11 -0.04 2.39 2.15 1ua0A1 GLN 543 HE21 -0.01 -0.06 0.01 -0.04 6.97 6.87 1ua0A1 GLN 543 HE22 -0.01 -0.05 -0.01 -0.04 7.69 7.57 1ua0A1 LEU 544 H -0.14 0.42 -0.25 -0.55 8.37 7.85 1ua0A1 LEU 544 HA -0.15 0.07 0.37 -0.75 4.35 3.89 1ua0A1 LEU 544 HB2 -0.28 -0.12 -0.24 -0.04 1.64 0.96 1ua0A1 LEU 544 HB3 -0.05 -0.01 -0.02 -0.04 1.64 1.52 1ua0A1 LEU 544 HG -0.19 0.10 -0.04 -0.04 1.64 1.47 1ua0A1 LEU 544 HD13 -0.17 -0.06 -0.07 -0.04 0.93 0.59 1ua0A1 LEU 544 HD23 0.02 0.01 -0.09 -0.04 0.89 0.79 1ua0A1 PRO 545 HA -0.05 0.08 0.48 -0.51 4.44 4.44 1ua0A1 PRO 545 HB2 -0.07 -0.02 -0.09 -0.04 2.28 2.06 1ua0A1 PRO 545 HB3 -0.16 0.05 0.09 -0.04 2.02 1.96 1ua0A1 PRO 545 HG2 -0.13 -0.05 0.05 -0.04 2.03 1.86 1ua0A1 PRO 545 HG3 -0.60 0.04 0.06 -0.04 2.03 1.49 1ua0A1 PRO 545 HD2 -0.40 0.03 0.22 -0.04 3.68 3.49 1ua0A1 PRO 545 HD3 -0.55 0.20 0.20 -0.04 3.65 3.46 1ua0A1 VAL 546 H -0.08 0.18 0.11 -0.55 8.24 7.89 1ua0A1 VAL 546 HA -0.51 0.10 0.73 -0.75 4.13 3.70 1ua0A1 VAL 546 HB -0.12 0.00 0.18 -0.04 2.12 2.13 1ua0A1 VAL 546 HG13 -0.22 -0.02 -0.16 -0.04 0.97 0.54 1ua0A1 VAL 546 HG23 -0.40 0.03 0.01 -0.04 0.95 0.54 1ua0A1 LEU 547 H -0.08 0.21 0.11 -0.55 8.37 8.07 1ua0A1 LEU 547 HA -0.01 0.16 0.63 -0.75 4.35 4.37 1ua0A1 LEU 547 HB2 0.04 -0.05 0.03 -0.04 1.64 1.62 1ua0A1 LEU 547 HB3 0.03 -0.01 0.03 -0.04 1.64 1.65 1ua0A1 LEU 547 HG 0.05 0.13 -0.14 -0.04 1.64 1.64 1ua0A1 LEU 547 HD13 0.11 0.02 -0.06 -0.04 0.93 0.95 1ua0A1 LEU 547 HD23 0.04 0.01 -0.16 -0.04 0.89 0.74 1ua0A1 LYS 548 H -0.08 0.14 0.09 -0.55 8.42 8.02 1ua0A1 LYS 548 HA -0.01 0.22 0.86 -0.75 4.32 4.63 1ua0A1 LYS 548 HB2 0.02 0.06 -0.13 -0.04 1.87 1.78 1ua0A1 LYS 548 HB3 0.02 -0.09 0.02 -0.04 1.79 1.70 1ua0A1 LYS 548 HG2 0.02 0.09 -0.27 -0.04 1.46 1.26 1ua0A1 LYS 548 HG3 0.02 0.06 0.06 -0.04 1.46 1.56 1ua0A1 LYS 548 HD2 0.04 -0.16 -0.09 -0.04 1.69 1.44 1ua0A1 LYS 548 HD3 0.04 0.03 -0.06 -0.04 1.68 1.65 1ua0A1 LYS 548 HE2 0.03 0.07 -0.03 -0.04 2.99 3.03 1ua0A1 LYS 548 HE3 0.04 0.01 -0.09 -0.04 2.99 2.91 1ua0A1 LYS 549 H -0.01 0.22 0.16 -0.55 8.42 8.24 1ua0A1 LYS 549 HA -0.02 0.15 1.02 -0.75 4.32 4.72 1ua0A1 LYS 549 HB2 -0.01 -0.01 0.00 -0.04 1.87 1.81 1ua0A1 LYS 549 HB3 -0.02 0.09 0.06 -0.04 1.79 1.88 1ua0A1 LYS 549 HG2 -0.04 0.04 -0.20 -0.04 1.46 1.22 1ua0A1 LYS 549 HG3 -0.03 -0.03 -0.24 -0.04 1.46 1.12 1ua0A1 LYS 549 HD2 -0.02 0.04 -0.08 -0.04 1.69 1.59 1ua0A1 LYS 549 HD3 -0.01 -0.01 -0.06 -0.04 1.68 1.55 1ua0A1 LYS 549 HE2 -0.02 0.01 -0.05 -0.04 2.99 2.89 1ua0A1 LYS 549 HE3 -0.03 0.01 -0.05 -0.04 2.99 2.89 1ua0A1 THR 550 H -0.00 0.73 0.33 -0.55 8.28 8.79 1ua0A1 THR 550 HA 0.02 0.21 0.91 -0.75 4.39 4.77 1ua0A1 THR 550 HB 0.03 -0.03 -0.18 -0.04 4.32 4.10 1ua0A1 THR 550 HG23 0.02 0.10 -0.27 -0.04 1.22 1.03 1ua0A1 LYS 551 H 0.01 0.18 0.07 -0.55 8.42 8.13 1ua0A1 LYS 551 HA -0.00 0.13 0.41 -0.75 4.32 4.11 1ua0A1 LYS 551 HB2 0.01 -0.02 0.16 -0.04 1.87 1.98 1ua0A1 LYS 551 HB3 0.01 0.05 0.21 -0.04 1.79 2.02 1ua0A1 LYS 551 HG2 0.01 0.04 0.01 -0.04 1.46 1.49 1ua0A1 LYS 551 HG3 0.02 -0.04 0.05 -0.04 1.46 1.45 1ua0A1 LYS 551 HD2 0.02 -0.01 0.04 -0.04 1.69 1.70 1ua0A1 LYS 551 HD3 0.02 0.02 0.04 -0.04 1.68 1.72 1ua0A1 LYS 551 HE2 0.04 -0.01 0.01 -0.04 2.99 2.98 1ua0A1 LYS 551 HE3 0.04 0.01 0.01 -0.04 2.99 3.00 1ua0A1 THR 552 H -0.02 0.63 -0.44 -0.55 8.28 7.90 1ua0A1 THR 552 HA -0.02 0.12 0.51 -0.75 4.39 4.25 1ua0A1 THR 552 HB 0.00 -0.08 -0.18 -0.04 4.32 4.02 1ua0A1 THR 552 HG23 -0.00 -0.00 -0.05 -0.04 1.22 1.12 1ua0A1 GLY 553 H -0.03 0.08 0.03 -0.55 8.43 7.97 1ua0A1 GLY 553 HA2 -0.18 0.12 0.36 -0.51 4.01 3.79 1ua0A1 GLY 553 HA3 -0.17 0.06 0.47 -0.51 4.01 3.87 1ua0A1 TYR 554 H -0.21 0.17 0.12 -0.55 8.29 7.81 1ua0A1 TYR 554 HA -0.13 0.10 0.59 -0.75 4.56 4.36 1ua0A1 TYR 554 HB2 0.21 -0.03 0.09 -0.04 3.06 3.29 1ua0A1 TYR 554 HB3 0.00 0.10 0.04 -0.04 2.98 3.08 1ua0A1 TYR 554 HD2 -0.03 -0.06 -0.06 -0.04 7.15 6.95 1ua0A1 TYR 554 HE2 0.02 0.00 -0.09 -0.04 6.85 6.74 1ua0A1 SER 555 H 0.01 0.41 0.30 -0.55 8.46 8.63 1ua0A1 SER 555 HA 0.10 0.04 0.56 -0.75 4.49 4.44 1ua0A1 SER 555 HB2 0.04 0.01 -0.30 -0.04 3.95 3.66 1ua0A1 SER 555 HB3 0.03 0.23 -0.04 -0.04 3.93 4.11 1ua0A1 THR 556 H 0.13 0.11 0.09 -0.55 8.28 8.06 1ua0A1 THR 556 HA 0.21 0.27 0.81 -0.75 4.39 4.92 1ua0A1 THR 556 HB 0.12 0.01 0.08 -0.04 4.32 4.48 1ua0A1 THR 556 HG23 0.23 0.05 -0.29 -0.04 1.22 1.16 1ua0A1 SER 557 H 0.10 0.06 -0.07 -0.55 8.46 8.00 1ua0A1 SER 557 HA 0.07 0.13 0.39 -0.75 4.49 4.32 1ua0A1 SER 557 HB2 0.06 -0.10 -0.00 -0.04 3.95 3.87 1ua0A1 SER 557 HB3 0.05 0.02 0.09 -0.04 3.93 4.05 1ua0A1 ALA 558 H 0.06 0.19 0.17 -0.55 8.40 8.27 1ua0A1 ALA 558 HA 0.06 0.13 0.36 -0.75 4.34 4.15 1ua0A1 ALA 558 HB3 0.05 0.03 0.09 -0.04 1.41 1.54 1ua0A1 ASP 559 H 0.05 0.06 -0.24 -0.55 8.40 7.73 1ua0A1 ASP 559 HA 0.05 0.12 0.38 -0.75 4.63 4.42 1ua0A1 ASP 559 HB2 0.04 0.09 -0.01 -0.04 2.71 2.79 1ua0A1 ASP 559 HB3 0.04 0.01 0.03 -0.04 2.70 2.74 1ua0A1 VAL 560 H 0.07 0.11 -0.41 -0.55 8.24 7.46 1ua0A1 VAL 560 HA 0.08 0.11 0.43 -0.75 4.13 3.99 1ua0A1 VAL 560 HB 0.12 0.09 -0.10 -0.04 2.12 2.18 1ua0A1 VAL 560 HG13 0.15 0.04 -0.12 -0.04 0.97 1.01 1ua0A1 VAL 560 HG23 0.07 -0.03 -0.09 -0.04 0.95 0.86 1ua0A1 LEU 561 H 0.09 0.52 -0.17 -0.55 8.37 8.25 1ua0A1 LEU 561 HA 0.09 0.06 0.34 -0.75 4.35 4.08 1ua0A1 LEU 561 HB2 0.07 0.05 0.06 -0.04 1.64 1.78 1ua0A1 LEU 561 HB3 0.06 -0.03 -0.05 -0.04 1.64 1.59 1ua0A1 LEU 561 HG 0.09 0.17 -0.25 -0.04 1.64 1.60 1ua0A1 LEU 561 HD13 0.07 -0.02 -0.10 -0.04 0.93 0.83 1ua0A1 LEU 561 HD23 0.05 -0.01 -0.07 -0.04 0.89 0.82 1ua0A1 GLU 562 H 0.06 0.49 -0.31 -0.55 8.60 8.29 1ua0A1 GLU 562 HA 0.04 -0.02 0.34 -0.75 4.29 3.90 1ua0A1 GLU 562 HB2 0.05 0.10 0.17 -0.04 2.09 2.37 1ua0A1 GLU 562 HB3 0.04 0.08 -0.02 -0.04 1.99 2.05 1ua0A1 GLU 562 HG2 0.03 -0.02 -0.02 -0.04 2.34 2.29 1ua0A1 GLU 562 HG3 0.03 -0.01 0.04 -0.04 2.34 2.36 1ua0A1 LYS 563 H 0.08 0.29 -0.41 -0.55 8.42 7.83 1ua0A1 LYS 563 HA 0.06 0.07 0.51 -0.75 4.32 4.21 1ua0A1 LYS 563 HB2 0.10 0.12 0.10 -0.04 1.87 2.15 1ua0A1 LYS 563 HB3 0.10 -0.03 0.06 -0.04 1.79 1.88 1ua0A1 LYS 563 HG2 0.05 -0.03 -0.01 -0.04 1.46 1.43 1ua0A1 LYS 563 HG3 0.06 0.15 0.06 -0.04 1.46 1.69 1ua0A1 LYS 563 HD2 0.06 -0.03 -0.01 -0.04 1.69 1.67 1ua0A1 LYS 563 HD3 0.06 -0.01 -0.00 -0.04 1.68 1.70 1ua0A1 LYS 563 HE2 0.05 -0.01 -0.02 -0.04 2.99 2.96 1ua0A1 LYS 563 HE3 0.04 -0.02 -0.03 -0.04 2.99 2.95 1ua0A1 LEU 564 H 0.12 0.27 -0.29 -0.55 8.37 7.92 1ua0A1 LEU 564 HA 0.39 0.14 0.70 -0.75 4.35 4.83 1ua0A1 LEU 564 HB2 0.11 -0.01 0.07 -0.04 1.64 1.77 1ua0A1 LEU 564 HB3 0.15 -0.05 0.07 -0.04 1.64 1.78 1ua0A1 LEU 564 HG 0.17 0.17 -0.01 -0.04 1.64 1.93 1ua0A1 LEU 564 HD13 0.23 -0.04 -0.10 -0.04 0.93 0.98 1ua0A1 LEU 564 HD23 0.17 0.01 -0.04 -0.04 0.89 0.99 1ua0A1 ALA 565 H 0.07 0.36 -0.22 -0.55 8.40 8.06 1ua0A1 ALA 565 HA 0.06 -0.10 0.35 -0.75 4.34 3.89 1ua0A1 ALA 565 HB3 0.02 0.01 0.05 -0.04 1.41 1.46 1ua0A1 PRO 566 HA -0.08 0.02 0.38 -0.51 4.44 4.25 1ua0A1 PRO 566 HB2 -0.45 0.07 -0.04 -0.04 2.28 1.82 1ua0A1 PRO 566 HB3 -0.18 -0.02 0.07 -0.04 2.02 1.85 1ua0A1 PRO 566 HG2 -0.12 0.05 0.02 -0.04 2.03 1.94 1ua0A1 PRO 566 HG3 -0.07 -0.03 0.01 -0.04 2.03 1.89 1ua0A1 PRO 566 HD2 -0.06 0.29 -0.36 -0.04 3.68 3.50 1ua0A1 PRO 566 HD3 -0.01 0.12 -0.05 -0.04 3.65 3.66 1ua0A1 TYR 567 H 0.05 0.53 -0.32 -0.55 8.29 7.99 1ua0A1 TYR 567 HA 0.03 0.08 0.58 -0.75 4.56 4.49 1ua0A1 TYR 567 HB2 0.04 0.13 0.15 -0.04 3.06 3.34 1ua0A1 TYR 567 HB3 0.05 -0.00 0.07 -0.04 2.98 3.06 1ua0A1 TYR 567 HD2 0.03 0.02 0.11 -0.04 7.15 7.27 1ua0A1 TYR 567 HE2 0.03 0.00 0.02 -0.04 6.85 6.86 1ua0A1 HIS 568 H 0.15 0.42 -0.06 -0.55 8.41 8.37 1ua0A1 HIS 568 HA 0.03 0.10 0.56 -0.75 4.63 4.57 1ua0A1 HIS 568 HB2 0.04 0.25 -0.29 -0.04 3.26 3.23 1ua0A1 HIS 568 HB3 0.02 -0.14 -0.02 -0.04 3.20 3.02 1ua0A1 HIS 568 HD2 0.00 0.13 0.10 -0.04 6.97 7.16 1ua0A1 HIS 568 HE1 0.00 0.04 0.06 -0.04 7.75 7.81 1ua0A1 GLU 569 H -0.30 0.24 0.15 -0.55 8.60 8.15 1ua0A1 GLU 569 HA 0.03 0.10 0.41 -0.75 4.29 4.07 1ua0A1 GLU 569 HB2 -0.10 0.06 0.15 -0.04 2.09 2.17 1ua0A1 GLU 569 HB3 -0.01 0.04 0.04 -0.04 1.99 2.03 1ua0A1 GLU 569 HG2 0.02 -0.07 0.07 -0.04 2.34 2.32 1ua0A1 GLU 569 HG3 -0.01 0.01 0.08 -0.04 2.34 2.38 1ua0A1 ILE 570 H 0.80 0.15 -0.35 -0.55 8.25 8.30 1ua0A1 ILE 570 HA 0.10 0.07 0.37 -0.75 4.18 3.96 1ua0A1 ILE 570 HB 0.00 0.09 -0.01 -0.04 1.89 1.94 1ua0A1 ILE 570 HG12 0.01 -0.09 -0.12 -0.04 1.49 1.25 1ua0A1 ILE 570 HG13 0.03 -0.01 0.04 -0.04 1.21 1.22 1ua0A1 ILE 570 HG23 -0.16 0.01 -0.18 -0.04 0.93 0.57 1ua0A1 ILE 570 HD13 -0.02 0.03 -0.15 -0.04 0.88 0.69 1ua0A1 VAL 571 H 0.10 0.40 -0.23 -0.55 8.24 7.96 1ua0A1 VAL 571 HA 0.03 0.02 0.29 -0.75 4.13 3.72 1ua0A1 VAL 571 HB 0.06 0.08 0.10 -0.04 2.12 2.33 1ua0A1 VAL 571 HG13 0.05 0.00 -0.13 -0.04 0.97 0.85 1ua0A1 VAL 571 HG23 0.06 0.04 -0.14 -0.04 0.95 0.87 1ua0A1 GLU 572 H 0.05 0.31 -0.11 -0.55 8.60 8.30 1ua0A1 GLU 572 HA 0.04 0.02 0.39 -0.75 4.29 3.99 1ua0A1 GLU 572 HB2 0.01 -0.03 0.04 -0.04 2.09 2.07 1ua0A1 GLU 572 HB3 0.02 0.06 0.10 -0.04 1.99 2.13 1ua0A1 GLU 572 HG2 0.03 0.30 0.14 -0.04 2.34 2.78 1ua0A1 GLU 572 HG3 0.02 -0.03 -0.08 -0.04 2.34 2.21 1ua0A1 ASN 573 H 0.05 0.36 -0.27 -0.55 8.53 8.13 1ua0A1 ASN 573 HA 0.11 -0.01 0.41 -0.75 4.76 4.51 1ua0A1 ASN 573 HB2 0.04 0.18 0.11 -0.04 2.88 3.17 1ua0A1 ASN 573 HB3 0.03 -0.02 -0.00 -0.04 2.79 2.76 1ua0A1 ASN 573 HD21 0.03 -0.04 -0.03 -0.04 7.03 6.95 1ua0A1 ASN 573 HD22 0.05 0.13 -0.02 -0.04 7.74 7.86 1ua0A1 ILE 574 H 0.06 0.51 -0.24 -0.55 8.25 8.02 1ua0A1 ILE 574 HA 0.05 0.01 0.43 -0.75 4.18 3.93 1ua0A1 ILE 574 HB 0.05 0.18 0.15 -0.04 1.89 2.23 1ua0A1 ILE 574 HG12 0.02 0.42 -0.02 -0.04 1.49 1.87 1ua0A1 ILE 574 HG13 0.01 -0.04 -0.09 -0.04 1.21 1.05 1ua0A1 ILE 574 HG23 0.07 -0.03 -0.12 -0.04 0.93 0.82 1ua0A1 ILE 574 HD13 0.01 -0.02 -0.06 -0.04 0.88 0.78 1ua0A1 LEU 575 H 0.08 0.58 -0.06 -0.55 8.37 8.42 1ua0A1 LEU 575 HA 0.08 -0.02 0.41 -0.75 4.35 4.07 1ua0A1 LEU 575 HB2 0.07 0.19 0.20 -0.04 1.64 2.06 1ua0A1 LEU 575 HB3 0.07 -0.07 0.00 -0.04 1.64 1.60 1ua0A1 LEU 575 HG 0.06 0.09 -0.01 -0.04 1.64 1.75 1ua0A1 LEU 575 HD13 0.05 -0.01 -0.15 -0.04 0.93 0.77 1ua0A1 LEU 575 HD23 0.06 -0.02 0.01 -0.04 0.89 0.90 1ua0A1 HIS 576 H 0.18 0.65 -0.11 -0.55 8.41 8.59 1ua0A1 HIS 576 HA 0.02 -0.03 0.40 -0.75 4.63 4.27 1ua0A1 HIS 576 HB2 0.03 0.08 0.10 -0.04 3.26 3.43 1ua0A1 HIS 576 HB3 0.04 0.12 0.12 -0.04 3.20 3.44 1ua0A1 HIS 576 HD2 0.01 -0.05 0.06 -0.04 6.97 6.94 1ua0A1 HIS 576 HE1 0.00 0.01 -0.03 -0.04 7.75 7.70 1ua0A1 TYR 577 H 0.19 0.61 -0.25 -0.55 8.29 8.28 1ua0A1 TYR 577 HA -0.14 -0.03 0.39 -0.75 4.56 4.03 1ua0A1 TYR 577 HB2 -0.07 0.09 0.10 -0.04 3.06 3.14 1ua0A1 TYR 577 HB3 -0.04 0.17 0.17 -0.04 2.98 3.23 1ua0A1 TYR 577 HD2 -0.08 0.05 -0.10 -0.04 7.15 6.98 1ua0A1 TYR 577 HE2 -0.08 0.00 -0.09 -0.04 6.85 6.65 1ua0A1 ARG 578 H 0.10 0.61 -0.20 -0.55 8.46 8.41 1ua0A1 ARG 578 HA -0.03 -0.00 0.40 -0.75 4.34 3.95 1ua0A1 ARG 578 HB2 0.06 0.16 0.22 -0.04 1.90 2.30 1ua0A1 ARG 578 HB3 0.03 -0.09 -0.01 -0.04 1.80 1.69 1ua0A1 ARG 578 HG2 0.14 0.10 0.01 -0.04 1.67 1.87 1ua0A1 ARG 578 HG3 0.08 -0.04 -0.04 -0.04 1.67 1.63 1ua0A1 ARG 578 HD2 0.06 -0.07 -0.01 -0.04 3.22 3.16 1ua0A1 ARG 578 HD3 0.07 -0.03 0.00 -0.04 3.22 3.22 1ua0A1 GLN 579 H -0.01 0.59 -0.10 -0.55 8.47 8.41 1ua0A1 GLN 579 HA -0.01 -0.01 0.41 -0.75 4.36 4.00 1ua0A1 GLN 579 HB2 0.04 0.08 0.13 -0.04 2.15 2.36 1ua0A1 GLN 579 HB3 -0.01 0.09 0.15 -0.04 2.02 2.21 1ua0A1 GLN 579 HG2 -0.00 -0.03 -0.14 -0.04 2.40 2.19 1ua0A1 GLN 579 HG3 0.01 -0.04 0.03 -0.04 2.39 2.35 1ua0A1 GLN 579 HE21 0.04 -0.02 -0.03 -0.04 6.97 6.93 1ua0A1 GLN 579 HE22 0.02 -0.04 -0.07 -0.04 7.69 7.56 1ua0A1 LEU 580 H -0.21 0.63 -0.03 -0.55 8.37 8.22 1ua0A1 LEU 580 HA -0.11 0.00 0.44 -0.75 4.35 3.92 1ua0A1 LEU 580 HB2 -0.30 0.08 0.12 -0.04 1.64 1.50 1ua0A1 LEU 580 HB3 -0.18 -0.03 0.04 -0.04 1.64 1.42 1ua0A1 LEU 580 HG -0.54 0.20 0.08 -0.04 1.64 1.34 1ua0A1 LEU 580 HD13 -0.38 -0.01 -0.13 -0.04 0.93 0.37 1ua0A1 LEU 580 HD23 -0.12 -0.02 -0.02 -0.04 0.89 0.69 1ua0A1 GLY 581 H -0.34 0.67 -0.11 -0.55 8.43 8.10 1ua0A1 GLY 581 HA2 -0.23 -0.03 0.39 -0.51 4.01 3.64 1ua0A1 GLY 581 HA3 -0.36 0.12 0.31 -0.51 4.01 3.58 1ua0A1 LYS 582 H -0.09 0.56 -0.24 -0.55 8.42 8.10 1ua0A1 LYS 582 HA -0.02 0.00 0.46 -0.75 4.32 4.00 1ua0A1 LYS 582 HB2 0.01 0.10 0.15 -0.04 1.87 2.09 1ua0A1 LYS 582 HB3 0.03 0.10 0.16 -0.04 1.79 2.04 1ua0A1 LYS 582 HG2 0.10 -0.03 -0.00 -0.04 1.46 1.48 1ua0A1 LYS 582 HG3 0.19 -0.03 -0.13 -0.04 1.46 1.45 1ua0A1 LYS 582 HD2 -0.00 -0.04 0.09 -0.04 1.69 1.70 1ua0A1 LYS 582 HD3 0.02 0.01 0.04 -0.04 1.68 1.71 1ua0A1 LYS 582 HE2 0.08 -0.02 -0.00 -0.04 2.99 3.01 1ua0A1 LYS 582 HE3 0.08 0.01 0.00 -0.04 2.99 3.05 1ua0A1 LEU 583 H 0.00 0.44 -0.17 -0.55 8.37 8.10 1ua0A1 LEU 583 HA 0.28 0.00 0.44 -0.75 4.35 4.31 1ua0A1 LEU 583 HB2 -0.01 0.17 0.23 -0.04 1.64 1.99 1ua0A1 LEU 583 HB3 0.02 0.01 -0.03 -0.04 1.64 1.60 1ua0A1 LEU 583 HG 0.01 0.03 0.01 -0.04 1.64 1.65 1ua0A1 LEU 583 HD13 0.03 -0.02 0.02 -0.04 0.93 0.92 1ua0A1 LEU 583 HD23 -0.02 -0.01 -0.16 -0.04 0.89 0.66 1ua0A1 GLN 584 H -0.04 0.68 0.00 -0.55 8.47 8.57 1ua0A1 GLN 584 HA -0.01 0.00 0.39 -0.75 4.36 3.99 1ua0A1 GLN 584 HB2 -0.06 0.05 0.08 -0.04 2.15 2.17 1ua0A1 GLN 584 HB3 -0.07 0.03 0.17 -0.04 2.02 2.10 1ua0A1 GLN 584 HG2 -0.05 0.01 -0.04 -0.04 2.40 2.27 1ua0A1 GLN 584 HG3 -0.03 -0.02 -0.18 -0.04 2.39 2.12 1ua0A1 GLN 584 HE21 -0.02 0.35 0.12 -0.04 6.97 7.37 1ua0A1 GLN 584 HE22 -0.03 -0.03 -0.06 -0.04 7.69 7.53 1ua0A1 SER 585 H -0.05 0.60 -0.03 -0.55 8.46 8.43 1ua0A1 SER 585 HA -0.04 0.02 0.44 -0.75 4.49 4.15 1ua0A1 SER 585 HB2 -0.06 0.05 0.19 -0.04 3.95 4.09 1ua0A1 SER 585 HB3 -0.05 -0.03 0.02 -0.04 3.93 3.83 1ua0A1 THR 586 H -0.10 0.51 0.02 -0.55 8.28 8.16 1ua0A1 THR 586 HA -0.19 0.11 0.74 -0.75 4.39 4.29 1ua0A1 THR 586 HB -0.56 0.14 0.15 -0.04 4.32 4.01 1ua0A1 THR 586 HG23 -0.65 -0.01 -0.05 -0.04 1.22 0.46 1ua0A1 TYR 587 H -0.01 0.40 0.07 -0.55 8.29 8.19 1ua0A1 TYR 587 HA 0.04 0.19 0.91 -0.75 4.56 4.95 1ua0A1 TYR 587 HB2 0.00 0.05 0.17 -0.04 3.06 3.25 1ua0A1 TYR 587 HB3 0.04 -0.01 0.12 -0.04 2.98 3.09 1ua0A1 TYR 587 HD2 0.03 0.01 -0.03 -0.04 7.15 7.12 1ua0A1 TYR 587 HE2 0.01 -0.02 -0.10 -0.04 6.85 6.69 1ua0A1 ILE 588 H 0.04 0.27 -0.06 -0.55 8.25 7.95 1ua0A1 ILE 588 HA 0.04 0.19 0.92 -0.75 4.18 4.58 1ua0A1 ILE 588 HB 0.01 0.10 0.33 -0.04 1.89 2.28 1ua0A1 ILE 588 HG12 0.05 0.10 -0.27 -0.04 1.49 1.32 1ua0A1 ILE 588 HG13 0.01 -0.07 -0.13 -0.04 1.21 0.97 1ua0A1 ILE 588 HG23 -0.00 0.00 -0.07 -0.04 0.93 0.82 1ua0A1 ILE 588 HD13 0.03 0.07 -0.06 -0.04 0.88 0.87 1ua0A1 GLU 589 H -0.01 0.76 0.27 -0.55 8.60 9.07 1ua0A1 GLU 589 HA -0.01 0.04 0.42 -0.75 4.29 3.98 1ua0A1 GLU 589 HB2 -0.03 0.12 0.25 -0.04 2.09 2.38 1ua0A1 GLU 589 HB3 -0.02 -0.01 0.03 -0.04 1.99 1.95 1ua0A1 GLU 589 HG2 -0.01 -0.01 0.02 -0.04 2.34 2.29 1ua0A1 GLU 589 HG3 -0.02 -0.01 0.07 -0.04 2.34 2.34 1ua0A1 GLY 590 H -0.04 0.33 -0.16 -0.55 8.43 8.01 1ua0A1 GLY 590 HA2 -0.04 0.01 0.38 -0.51 4.01 3.86 1ua0A1 GLY 590 HA3 -0.07 0.12 0.35 -0.51 4.01 3.91 1ua0A1 LEU 591 H 0.00 0.07 -0.66 -0.55 8.37 7.24 1ua0A1 LEU 591 HA 0.03 0.04 0.38 -0.75 4.35 4.05 1ua0A1 LEU 591 HB2 0.10 0.03 -0.07 -0.04 1.64 1.65 1ua0A1 LEU 591 HB3 0.03 0.08 -0.07 -0.04 1.64 1.64 1ua0A1 LEU 591 HG 0.01 -0.02 -0.16 -0.04 1.64 1.44 1ua0A1 LEU 591 HD13 0.20 -0.01 -0.07 -0.04 0.93 1.01 1ua0A1 LEU 591 HD23 0.22 -0.00 -0.02 -0.04 0.89 1.05 1ua0A1 LEU 592 H -0.00 0.57 -0.11 -0.55 8.37 8.28 1ua0A1 LEU 592 HA -0.02 -0.02 0.34 -0.75 4.35 3.89 1ua0A1 LEU 592 HB2 -0.01 0.08 0.12 -0.04 1.64 1.79 1ua0A1 LEU 592 HB3 -0.02 -0.04 0.00 -0.04 1.64 1.54 1ua0A1 LEU 592 HG -0.02 0.09 0.05 -0.04 1.64 1.73 1ua0A1 LEU 592 HD13 -0.01 -0.04 -0.15 -0.04 0.93 0.69 1ua0A1 LEU 592 HD23 -0.03 -0.02 0.01 -0.04 0.89 0.81 1ua0A1 LYS 593 H -0.01 0.35 -0.59 -0.55 8.42 7.61 1ua0A1 LYS 593 HA -0.01 -0.01 0.36 -0.75 4.32 3.90 1ua0A1 LYS 593 HB2 -0.02 0.09 0.10 -0.04 1.87 2.00 1ua0A1 LYS 593 HB3 -0.02 0.22 0.07 -0.04 1.79 2.02 1ua0A1 LYS 593 HG2 -0.02 -0.00 -0.05 -0.04 1.46 1.35 1ua0A1 LYS 593 HG3 -0.02 -0.05 0.07 -0.04 1.46 1.43 1ua0A1 LYS 593 HD2 -0.02 -0.01 0.00 -0.04 1.69 1.62 1ua0A1 LYS 593 HD3 -0.02 -0.06 -0.00 -0.04 1.68 1.56 1ua0A1 LYS 593 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.89 1ua0A1 LYS 593 HE3 -0.02 0.13 -0.09 -0.04 2.99 2.97 1ua0A1 VAL 594 H -0.01 0.44 -0.32 -0.55 8.24 7.80 1ua0A1 VAL 594 HA -0.01 0.21 0.98 -0.75 4.13 4.56 1ua0A1 VAL 594 HB 0.00 0.01 0.03 -0.04 2.12 2.13 1ua0A1 VAL 594 HG13 -0.01 -0.04 -0.13 -0.04 0.97 0.75 1ua0A1 VAL 594 HG23 0.01 -0.01 -0.05 -0.04 0.95 0.87 1ua0A1 VAL 595 H -0.01 0.24 -0.20 -0.55 8.24 7.72 1ua0A1 VAL 595 HA -0.01 0.11 0.37 -0.75 4.13 3.85 1ua0A1 VAL 595 HB -0.02 0.07 0.04 -0.04 2.12 2.17 1ua0A1 VAL 595 HG13 -0.03 -0.03 -0.33 -0.04 0.97 0.54 1ua0A1 VAL 595 HG23 -0.05 0.03 -0.15 -0.04 0.95 0.74 1ua0A1 ARG 596 H 0.03 0.67 0.30 -0.55 8.46 8.91 1ua0A1 ARG 596 HA 0.01 0.20 0.68 -0.75 4.34 4.48 1ua0A1 ARG 596 HB2 0.11 -0.24 0.24 -0.04 1.90 1.97 1ua0A1 ARG 596 HB3 0.06 -0.03 0.11 -0.04 1.80 1.90 1ua0A1 ARG 596 HG2 0.10 0.15 0.14 -0.04 1.67 2.02 1ua0A1 ARG 596 HG3 0.32 -0.00 0.04 -0.04 1.67 1.98 1ua0A1 ARG 596 HD2 -0.02 -0.02 -0.00 -0.04 3.22 3.14 1ua0A1 ARG 596 HD3 -0.03 -0.03 0.02 -0.04 3.22 3.14 1ua0A1 PRO 597 HA -0.00 0.05 0.36 -0.51 4.44 4.34 1ua0A1 PRO 597 HB2 0.00 -0.00 0.05 -0.04 2.28 2.29 1ua0A1 PRO 597 HB3 -0.00 0.01 0.08 -0.04 2.02 2.06 1ua0A1 PRO 597 HG2 -0.01 0.02 0.11 -0.04 2.03 2.11 1ua0A1 PRO 597 HG3 -0.01 0.11 0.10 -0.04 2.03 2.20 1ua0A1 PRO 597 HD2 -0.00 0.03 0.22 -0.04 3.68 3.89 1ua0A1 PRO 597 HD3 -0.00 0.41 0.39 -0.04 3.65 4.40 1ua0A1 ASP 598 H 0.02 0.12 -0.15 -0.55 8.40 7.84 1ua0A1 ASP 598 HA 0.01 0.09 0.46 -0.75 4.63 4.43 1ua0A1 ASP 598 HB2 0.03 0.04 0.05 -0.04 2.71 2.80 1ua0A1 ASP 598 HB3 0.02 -0.02 0.09 -0.04 2.70 2.76 1ua0A1 THR 599 H 0.04 0.12 -0.20 -0.55 8.28 7.68 1ua0A1 THR 599 HA -0.00 0.26 1.05 -0.75 4.39 4.94 1ua0A1 THR 599 HB 0.00 0.05 0.08 -0.04 4.32 4.42 1ua0A1 THR 599 HG23 0.06 -0.00 -0.15 -0.04 1.22 1.08 1ua0A1 LYS 600 H 0.01 0.63 0.19 -0.55 8.42 8.70 1ua0A1 LYS 600 HA -0.02 0.00 0.30 -0.75 4.32 3.85 1ua0A1 LYS 600 HB2 -0.04 0.22 0.26 -0.04 1.87 2.28 1ua0A1 LYS 600 HB3 -0.04 0.03 0.36 -0.04 1.79 2.09 1ua0A1 LYS 600 HG2 -0.02 0.05 -0.37 -0.04 1.46 1.07 1ua0A1 LYS 600 HG3 -0.03 -0.10 0.01 -0.04 1.46 1.30 1ua0A1 LYS 600 HD2 -0.03 -0.14 0.05 -0.04 1.69 1.53 1ua0A1 LYS 600 HD3 -0.02 0.09 0.04 -0.04 1.68 1.76 1ua0A1 LYS 600 HE2 -0.01 0.17 0.01 -0.04 2.99 3.12 1ua0A1 LYS 600 HE3 -0.02 -0.14 0.01 -0.04 2.99 2.81 1ua0A1 LYS 601 H 0.01 0.04 -0.05 -0.55 8.42 7.87 1ua0A1 LYS 601 HA -0.09 0.31 1.05 -0.75 4.32 4.84 1ua0A1 LYS 601 HB2 0.00 -0.09 -0.05 -0.04 1.87 1.69 1ua0A1 LYS 601 HB3 -0.38 0.07 -0.10 -0.04 1.79 1.34 1ua0A1 LYS 601 HG2 -0.12 -0.06 -0.36 -0.04 1.46 0.88 1ua0A1 LYS 601 HG3 -0.07 0.07 -0.29 -0.04 1.46 1.14 1ua0A1 LYS 601 HD2 -0.03 -0.11 -0.05 -0.04 1.69 1.46 1ua0A1 LYS 601 HD3 -0.22 0.19 -0.05 -0.04 1.68 1.57 1ua0A1 LYS 601 HE2 -0.14 -0.04 -0.07 -0.04 2.99 2.70 1ua0A1 LYS 601 HE3 -0.12 -0.07 -0.00 -0.04 2.99 2.76 1ua0A1 VAL 602 H -0.13 0.56 0.34 -0.55 8.24 8.46 1ua0A1 VAL 602 HA -0.00 0.25 0.88 -0.75 4.13 4.50 1ua0A1 VAL 602 HB 0.03 0.01 -0.04 -0.04 2.12 2.08 1ua0A1 VAL 602 HG13 0.00 0.01 -0.25 -0.04 0.97 0.69 1ua0A1 VAL 602 HG23 0.11 0.02 0.04 -0.04 0.95 1.08 1ua0A1 HIS 603 H 0.05 0.28 0.10 -0.55 8.41 8.30 1ua0A1 HIS 603 HA -0.09 0.15 1.02 -0.75 4.63 4.96 1ua0A1 HIS 603 HB2 -0.54 -0.08 0.20 -0.04 3.26 2.80 1ua0A1 HIS 603 HB3 -0.82 0.13 0.10 -0.04 3.20 2.57 1ua0A1 HIS 603 HD2 0.04 -0.02 -0.19 -0.04 6.97 6.76 1ua0A1 HIS 603 HE1 -0.36 0.26 -0.14 -0.04 7.75 7.47 1ua0A1 THR 604 H -0.04 0.08 0.04 -0.55 8.28 7.81 1ua0A1 THR 604 HA -0.05 0.31 0.35 -0.75 4.39 4.25 1ua0A1 THR 604 HB -0.13 -0.01 0.02 -0.04 4.32 4.16 1ua0A1 THR 604 HG23 -0.55 -0.03 -0.17 -0.04 1.22 0.43 1ua0A1 ILE 605 H -0.13 0.31 0.23 -0.55 8.25 8.10 1ua0A1 ILE 605 HA 0.08 0.20 0.83 -0.75 4.18 4.53 1ua0A1 ILE 605 HB -0.09 -0.04 0.10 -0.04 1.89 1.82 1ua0A1 ILE 605 HG12 -0.42 0.03 0.01 -0.04 1.49 1.07 1ua0A1 ILE 605 HG13 -0.02 0.21 -0.27 -0.04 1.21 1.09 1ua0A1 ILE 605 HG23 0.01 -0.03 -0.21 -0.04 0.93 0.66 1ua0A1 ILE 605 HD13 -0.65 -0.05 0.05 -0.04 0.88 0.19 1ua0A1 PHE 606 H 0.23 0.24 0.04 -0.55 8.34 8.29 1ua0A1 PHE 606 HA 0.05 0.29 0.99 -0.75 4.62 5.20 1ua0A1 PHE 606 HB2 0.07 -0.00 0.16 -0.04 3.15 3.33 1ua0A1 PHE 606 HB3 0.04 -0.01 -0.01 -0.04 3.06 3.04 1ua0A1 PHE 606 HD2 0.06 0.05 -0.06 -0.04 7.28 7.29 1ua0A1 PHE 606 HE2 0.02 0.14 -0.04 -0.04 7.38 7.46 1ua0A1 PHE 606 HZ 0.00 -0.03 0.06 -0.04 7.32 7.31 1ua0A1 ASN 607 H 0.11 0.41 0.16 -0.55 8.53 8.66 1ua0A1 ASN 607 HA 0.05 0.04 0.52 -0.75 4.76 4.62 1ua0A1 ASN 607 HB2 0.04 0.07 0.03 -0.04 2.88 2.97 1ua0A1 ASN 607 HB3 0.04 -0.08 0.14 -0.04 2.79 2.85 1ua0A1 ASN 607 HD21 0.02 0.09 -0.10 -0.04 7.03 7.00 1ua0A1 ASN 607 HD22 0.03 0.01 -0.07 -0.04 7.74 7.67 1ua0A1 GLN 608 H -0.02 0.17 0.22 -0.55 8.47 8.30 1ua0A1 GLN 608 HA -0.05 0.17 0.62 -0.75 4.36 4.35 1ua0A1 GLN 608 HB2 -0.01 0.08 0.06 -0.04 2.15 2.24 1ua0A1 GLN 608 HB3 -0.10 -0.09 0.06 -0.04 2.02 1.86 1ua0A1 GLN 608 HG2 -0.11 0.01 0.09 -0.04 2.40 2.35 1ua0A1 GLN 608 HG3 -0.03 0.05 0.06 -0.04 2.39 2.42 1ua0A1 GLN 608 HE21 -0.03 0.44 0.15 -0.04 6.97 7.49 1ua0A1 GLN 608 HE22 -0.01 -0.01 0.07 -0.04 7.69 7.69 1ua0A1 ALA 609 H -0.22 0.00 -0.27 -0.55 8.40 7.37 1ua0A1 ALA 609 HA -1.95 0.32 0.84 -0.75 4.34 2.80 1ua0A1 ALA 609 HB3 -0.30 -0.00 -0.01 -0.04 1.41 1.06 1ua0A1 LEU 610 H -0.21 0.12 -0.20 -0.55 8.37 7.54 1ua0A1 LEU 610 HA 0.08 0.30 1.00 -0.75 4.35 4.98 1ua0A1 LEU 610 HB2 0.01 -0.04 -0.20 -0.04 1.64 1.37 1ua0A1 LEU 610 HB3 0.03 -0.04 0.00 -0.04 1.64 1.59 1ua0A1 LEU 610 HG 0.06 0.07 -0.06 -0.04 1.64 1.66 1ua0A1 LEU 610 HD13 0.04 -0.01 -0.07 -0.04 0.93 0.84 1ua0A1 LEU 610 HD23 0.06 -0.00 -0.33 -0.04 0.89 0.58 1ua0A1 THR 611 H 0.11 0.12 0.01 -0.55 8.28 7.97 1ua0A1 THR 611 HA 0.10 0.06 0.32 -0.75 4.39 4.12 1ua0A1 THR 611 HB 0.07 -0.07 0.06 -0.04 4.32 4.34 1ua0A1 THR 611 HG23 0.09 0.02 -0.18 -0.04 1.22 1.11 1ua0A1 GLN 612 H 0.06 0.11 0.16 -0.55 8.47 8.25 1ua0A1 GLN 612 HA 0.04 0.21 0.45 -0.75 4.36 4.30 1ua0A1 GLN 612 HB2 0.02 -0.05 0.05 -0.04 2.15 2.13 1ua0A1 GLN 612 HB3 0.02 0.06 0.09 -0.04 2.02 2.15 1ua0A1 GLN 612 HG2 0.04 -0.06 0.06 -0.04 2.40 2.40 1ua0A1 GLN 612 HG3 0.02 0.00 0.02 -0.04 2.39 2.39 1ua0A1 GLN 612 HE21 0.10 0.36 -0.13 -0.04 6.97 7.26 1ua0A1 GLN 612 HE22 0.09 -0.04 -0.04 -0.04 7.69 7.66 1ua0A1 THR 613 H 0.06 -0.09 -0.31 -0.55 8.28 7.39 1ua0A1 THR 613 HA 0.01 0.34 0.85 -0.75 4.39 4.83 1ua0A1 THR 613 HB 0.02 0.01 -0.02 -0.04 4.32 4.30 1ua0A1 THR 613 HG23 0.02 0.00 -0.10 -0.04 1.22 1.10 1ua0A1 GLY 614 H 0.13 0.19 -0.24 -0.55 8.43 7.96 1ua0A1 GLY 614 HA2 0.21 0.10 0.22 -0.51 4.01 4.03 1ua0A1 GLY 614 HA3 0.07 0.19 0.74 -0.51 4.01 4.50 1ua0A1 ARG 615 H 0.10 -0.14 -0.17 -0.55 8.46 7.70 1ua0A1 ARG 615 HA 0.11 0.14 0.56 -0.75 4.34 4.39 1ua0A1 ARG 615 HB2 0.06 -0.15 0.03 -0.04 1.90 1.80 1ua0A1 ARG 615 HB3 0.14 0.19 0.09 -0.04 1.80 2.17 1ua0A1 ARG 615 HG2 0.10 0.05 0.03 -0.04 1.67 1.80 1ua0A1 ARG 615 HG3 0.03 0.00 -0.11 -0.04 1.67 1.55 1ua0A1 ARG 615 HD2 -0.12 -0.04 -0.03 -0.04 3.22 2.99 1ua0A1 ARG 615 HD3 -0.28 0.02 0.02 -0.04 3.22 2.94 1ua0A1 LEU 616 H 0.17 0.06 0.16 -0.55 8.37 8.21 1ua0A1 LEU 616 HA 0.09 0.27 0.75 -0.75 4.35 4.71 1ua0A1 LEU 616 HB2 0.14 -0.07 -0.02 -0.04 1.64 1.65 1ua0A1 LEU 616 HB3 0.19 0.03 0.04 -0.04 1.64 1.85 1ua0A1 LEU 616 HG 0.03 -0.01 -0.01 -0.04 1.64 1.61 1ua0A1 LEU 616 HD13 -0.21 -0.01 -0.04 -0.04 0.93 0.63 1ua0A1 LEU 616 HD23 0.01 0.02 -0.10 -0.04 0.89 0.79 1ua0A1 SER 617 H 0.16 0.45 0.30 -0.55 8.46 8.83 1ua0A1 SER 617 HA 0.20 0.13 0.67 -0.75 4.49 4.74 1ua0A1 SER 617 HB2 0.09 0.01 0.10 -0.04 3.95 4.11 1ua0A1 SER 617 HB3 0.10 0.01 -0.09 -0.04 3.93 3.91 1ua0A1 SER 618 H 0.09 0.21 0.19 -0.55 8.46 8.40 1ua0A1 SER 618 HA -0.10 0.40 1.08 -0.75 4.49 5.11 1ua0A1 SER 618 HB2 -0.04 0.11 -0.11 -0.04 3.95 3.88 1ua0A1 SER 618 HB3 0.03 -0.17 0.12 -0.04 3.93 3.87 1ua0A1 THR 619 H -0.11 0.48 0.28 -0.55 8.28 8.38 1ua0A1 THR 619 HA -0.02 0.10 0.81 -0.75 4.39 4.52 1ua0A1 THR 619 HB -0.02 -0.03 0.03 -0.04 4.32 4.27 1ua0A1 THR 619 HG23 0.01 -0.01 -0.25 -0.04 1.22 0.92 1ua0A1 GLU 620 H -0.02 0.07 0.02 -0.55 8.60 8.13 1ua0A1 GLU 620 HA -0.01 -0.01 0.34 -0.75 4.29 3.86 1ua0A1 GLU 620 HB2 -0.02 -0.09 0.01 -0.04 2.09 1.95 1ua0A1 GLU 620 HB3 -0.03 0.09 -0.05 -0.04 1.99 1.96 1ua0A1 GLU 620 HG2 -0.02 0.13 0.05 -0.04 2.34 2.46 1ua0A1 GLU 620 HG3 -0.02 -0.01 0.03 -0.04 2.34 2.30 1ua0A1 PRO 621 HA 0.00 -0.07 0.23 -0.51 4.44 4.09 1ua0A1 PRO 621 HB2 0.09 0.07 -0.17 -0.04 2.28 2.22 1ua0A1 PRO 621 HB3 0.04 0.10 -0.05 -0.04 2.02 2.07 1ua0A1 PRO 621 HG2 0.08 -0.05 -0.27 -0.04 2.03 1.75 1ua0A1 PRO 621 HG3 0.10 0.08 -0.11 -0.04 2.03 2.06 1ua0A1 PRO 621 HD2 0.01 0.05 0.06 -0.04 3.68 3.76 1ua0A1 PRO 621 HD3 0.02 0.18 -0.01 -0.04 3.65 3.79 1ua0A1 ASN 622 H 0.02 0.17 -0.01 -0.55 8.53 8.17 1ua0A1 ASN 622 HA -0.00 0.09 0.15 -0.75 4.76 4.24 1ua0A1 ASN 622 HB2 0.03 0.08 0.16 -0.04 2.88 3.11 1ua0A1 ASN 622 HB3 0.05 0.01 0.15 -0.04 2.79 2.96 1ua0A1 ASN 622 HD21 0.09 0.01 -0.07 -0.04 7.03 7.02 1ua0A1 ASN 622 HD22 0.06 0.03 0.02 -0.04 7.74 7.81 1ua0A1 LEU 623 H -0.02 0.21 0.02 -0.55 8.37 8.04 1ua0A1 LEU 623 HA 0.13 0.20 0.67 -0.75 4.35 4.59 1ua0A1 LEU 623 HB2 -0.02 0.03 -0.00 -0.04 1.64 1.61 1ua0A1 LEU 623 HB3 0.08 0.01 0.05 -0.04 1.64 1.75 1ua0A1 LEU 623 HG 0.09 0.00 -0.06 -0.04 1.64 1.63 1ua0A1 LEU 623 HD13 0.21 0.02 -0.37 -0.04 0.93 0.75 1ua0A1 LEU 623 HD23 0.05 0.03 -0.09 -0.04 0.89 0.85 1ua0A1 GLN 624 H 0.09 0.04 -0.28 -0.55 8.47 7.77 1ua0A1 GLN 624 HA 0.12 0.26 0.79 -0.75 4.36 4.77 1ua0A1 GLN 624 HB2 0.12 -0.06 0.03 -0.04 2.15 2.20 1ua0A1 GLN 624 HB3 0.04 0.02 0.12 -0.04 2.02 2.16 1ua0A1 GLN 624 HG2 0.03 0.15 0.07 -0.04 2.40 2.61 1ua0A1 GLN 624 HG3 0.17 -0.10 -0.14 -0.04 2.39 2.28 1ua0A1 GLN 624 HE21 0.10 -0.07 -0.18 -0.04 6.97 6.78 1ua0A1 GLN 624 HE22 0.01 0.51 0.07 -0.04 7.69 8.24 1ua0A1 ASN 625 H 0.12 0.14 -0.41 -0.55 8.53 7.83 1ua0A1 ASN 625 HA 0.06 0.24 0.64 -0.75 4.76 4.95 1ua0A1 ASN 625 HB2 0.11 -0.01 0.08 -0.04 2.88 3.01 1ua0A1 ASN 625 HB3 0.11 -0.01 -0.24 -0.04 2.79 2.61 1ua0A1 ASN 625 HD21 0.09 0.00 -0.02 -0.04 7.03 7.07 1ua0A1 ASN 625 HD22 0.12 -0.02 -0.00 -0.04 7.74 7.80 1ua0A1 ILE 626 H -0.03 0.15 -0.28 -0.55 8.25 7.55 1ua0A1 ILE 626 HA -0.18 0.10 0.44 -0.75 4.18 3.79 1ua0A1 ILE 626 HB -0.60 0.01 -0.03 -0.04 1.89 1.23 1ua0A1 ILE 626 HG12 0.04 -0.13 -0.12 -0.04 1.49 1.24 1ua0A1 ILE 626 HG13 -0.19 0.05 -0.05 -0.04 1.21 0.98 1ua0A1 ILE 626 HG23 -0.37 0.04 -0.14 -0.04 0.93 0.41 1ua0A1 ILE 626 HD13 0.24 0.02 -0.09 -0.04 0.88 1.01 1ua0A1 PRO 627 HA -0.22 -0.09 0.28 -0.51 4.44 3.90 1ua0A1 PRO 627 HB2 -0.29 0.27 -0.26 -0.04 2.28 1.96 1ua0A1 PRO 627 HB3 -0.23 -0.16 -0.04 -0.04 2.02 1.55 1ua0A1 PRO 627 HG2 -0.84 0.02 0.07 -0.04 2.03 1.23 1ua0A1 PRO 627 HG3 -0.69 0.03 0.06 -0.04 2.03 1.39 1ua0A1 PRO 627 HD2 -0.66 0.12 0.13 -0.04 3.68 3.23 1ua0A1 PRO 627 HD3 -1.45 0.21 0.25 -0.04 3.65 2.62 1ua0A1 ILE 628 H -0.14 -0.24 0.13 -0.55 8.25 7.45 1ua0A1 ILE 628 HA -0.17 0.14 0.45 -0.75 4.18 3.85 1ua0A1 ILE 628 HB -0.25 0.22 -0.27 -0.04 1.89 1.55 1ua0A1 ILE 628 HG12 -0.13 -0.05 -0.15 -0.04 1.49 1.12 1ua0A1 ILE 628 HG13 -0.21 0.03 0.03 -0.04 1.21 1.02 1ua0A1 ILE 628 HG23 -0.09 -0.01 -0.16 -0.04 0.93 0.62 1ua0A1 ILE 628 HD13 -0.16 0.01 -0.10 -0.04 0.88 0.59 1ua0A1 ARG 629 H -0.08 -0.05 0.12 -0.55 8.46 7.90 1ua0A1 ARG 629 HA -0.04 0.15 0.37 -0.75 4.34 4.06 1ua0A1 ARG 629 HB2 -0.03 -0.09 0.10 -0.04 1.90 1.84 1ua0A1 ARG 629 HB3 -0.02 0.04 0.00 -0.04 1.80 1.79 1ua0A1 ARG 629 HG2 -0.02 0.07 0.01 -0.04 1.67 1.69 1ua0A1 ARG 629 HG3 -0.04 -0.04 0.07 -0.04 1.67 1.62 1ua0A1 ARG 629 HD2 -0.01 -0.03 -0.00 -0.04 3.22 3.14 1ua0A1 ARG 629 HD3 -0.00 0.02 -0.01 -0.04 3.22 3.18 1ua0A1 LEU 630 H -0.05 0.01 -0.07 -0.55 8.37 7.71 1ua0A1 LEU 630 HA -0.02 0.22 0.79 -0.75 4.35 4.59 1ua0A1 LEU 630 HB2 -0.03 -0.04 0.10 -0.04 1.64 1.63 1ua0A1 LEU 630 HB3 -0.01 -0.10 -0.02 -0.04 1.64 1.48 1ua0A1 LEU 630 HG 0.00 0.06 0.01 -0.04 1.64 1.67 1ua0A1 LEU 630 HD13 -0.01 0.04 -0.19 -0.04 0.93 0.73 1ua0A1 LEU 630 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 1ua0A1 GLU 631 H -0.01 0.23 0.11 -0.55 8.60 8.38 1ua0A1 GLU 631 HA 0.02 0.17 0.25 -0.75 4.29 3.97 1ua0A1 GLU 631 HB2 0.01 0.08 0.10 -0.04 2.09 2.24 1ua0A1 GLU 631 HB3 0.01 -0.05 0.08 -0.04 1.99 1.99 1ua0A1 GLU 631 HG2 0.03 0.04 -0.04 -0.04 2.34 2.33 1ua0A1 GLU 631 HG3 0.03 -0.01 -0.24 -0.04 2.34 2.08 1ua0A1 GLU 632 H 0.00 0.06 -0.25 -0.55 8.60 7.86 1ua0A1 GLU 632 HA -0.00 0.14 0.39 -0.75 4.29 4.06 1ua0A1 GLU 632 HB2 0.01 -0.06 0.00 -0.04 2.09 2.00 1ua0A1 GLU 632 HB3 0.00 0.06 -0.05 -0.04 1.99 1.96 1ua0A1 GLU 632 HG2 0.02 0.06 -0.02 -0.04 2.34 2.36 1ua0A1 GLU 632 HG3 0.02 -0.07 0.00 -0.04 2.34 2.24 1ua0A1 GLY 633 H -0.03 0.08 -0.23 -0.55 8.43 7.71 1ua0A1 GLY 633 HA2 -0.07 0.12 0.48 -0.51 4.01 4.02 1ua0A1 GLY 633 HA3 -0.10 -0.03 0.24 -0.51 4.01 3.61 1ua0A1 ARG 634 H -0.03 0.43 -0.38 -0.55 8.46 7.93 1ua0A1 ARG 634 HA -0.09 0.21 0.06 -0.75 4.34 3.77 1ua0A1 ARG 634 HB2 -0.03 0.05 -0.23 -0.04 1.90 1.64 1ua0A1 ARG 634 HB3 0.11 0.12 -0.02 -0.04 1.80 1.97 1ua0A1 ARG 634 HG2 0.09 -0.05 -0.15 -0.04 1.67 1.53 1ua0A1 ARG 634 HG3 -0.13 0.03 0.02 -0.04 1.67 1.55 1ua0A1 ARG 634 HD2 -0.10 0.14 -0.10 -0.04 3.22 3.12 1ua0A1 ARG 634 HD3 -0.11 -0.06 -0.09 -0.04 3.22 2.92 1ua0A1 LYS 635 H 0.00 0.31 -0.52 -0.55 8.42 7.65 1ua0A1 LYS 635 HA -0.25 0.01 0.28 -0.75 4.32 3.61 1ua0A1 LYS 635 HB2 -0.06 0.11 -0.02 -0.04 1.87 1.87 1ua0A1 LYS 635 HB3 -0.13 -0.06 0.00 -0.04 1.79 1.56 1ua0A1 LYS 635 HG2 -0.02 0.22 0.14 -0.04 1.46 1.76 1ua0A1 LYS 635 HG3 -0.05 -0.06 0.03 -0.04 1.46 1.34 1ua0A1 LYS 635 HD2 -0.20 -0.03 -0.01 -0.04 1.69 1.41 1ua0A1 LYS 635 HD3 -0.17 -0.00 -0.04 -0.04 1.68 1.42 1ua0A1 LYS 635 HE2 0.00 -0.00 -0.13 -0.04 2.99 2.81 1ua0A1 LYS 635 HE3 -0.04 -0.03 -0.05 -0.04 2.99 2.83 1ua0A1 ILE 636 H -0.04 0.44 -0.49 -0.55 8.25 7.62 1ua0A1 ILE 636 HA 0.03 -0.00 0.33 -0.75 4.18 3.78 1ua0A1 ILE 636 HB -0.09 0.14 0.05 -0.04 1.89 1.95 1ua0A1 ILE 636 HG12 -0.05 0.05 0.12 -0.04 1.49 1.57 1ua0A1 ILE 636 HG13 -0.11 -0.08 0.08 -0.04 1.21 1.06 1ua0A1 ILE 636 HG23 0.17 -0.01 -0.05 -0.04 0.93 0.99 1ua0A1 ILE 636 HD13 0.05 -0.00 -0.05 -0.04 0.88 0.84 1ua0A1 ARG 637 H 0.01 0.58 -0.36 -0.55 8.46 8.15 1ua0A1 ARG 637 HA 0.30 0.06 0.39 -0.75 4.34 4.34 1ua0A1 ARG 637 HB2 0.06 0.14 0.01 -0.04 1.90 2.07 1ua0A1 ARG 637 HB3 -0.13 -0.14 -0.09 -0.04 1.80 1.40 1ua0A1 ARG 637 HG2 -0.73 -0.08 -0.09 -0.04 1.67 0.73 1ua0A1 ARG 637 HG3 -0.30 0.12 0.00 -0.04 1.67 1.45 1ua0A1 ARG 637 HD2 -0.46 -0.01 -0.04 -0.04 3.22 2.68 1ua0A1 ARG 637 HD3 -1.26 -0.05 -0.17 -0.04 3.22 1.71 1ua0A1 GLN 638 H 0.04 0.71 -0.39 -0.55 8.47 8.28 1ua0A1 GLN 638 HA 0.14 -0.09 0.47 -0.75 4.36 4.12 1ua0A1 GLN 638 HB2 -0.09 0.14 0.04 -0.04 2.15 2.20 1ua0A1 GLN 638 HB3 -0.07 -0.06 0.06 -0.04 2.02 1.92 1ua0A1 GLN 638 HG2 -0.47 -0.10 -0.02 -0.04 2.40 1.78 1ua0A1 GLN 638 HG3 -0.54 0.08 0.08 -0.04 2.39 1.96 1ua0A1 GLN 638 HE21 -0.31 -0.02 -0.03 -0.04 6.97 6.57 1ua0A1 GLN 638 HE22 -0.59 -0.02 -0.05 -0.04 7.69 6.99 1ua0A1 ALA 639 H 0.13 0.51 -0.31 -0.55 8.40 8.18 1ua0A1 ALA 639 HA -0.01 0.04 0.62 -0.75 4.34 4.24 1ua0A1 ALA 639 HB3 -0.08 0.02 0.08 -0.04 1.41 1.39 1ua0A1 PHE 640 H 0.43 0.27 -0.33 -0.55 8.34 8.15 1ua0A1 PHE 640 HA 0.12 0.31 0.91 -0.75 4.62 5.21 1ua0A1 PHE 640 HB2 0.53 -0.04 0.22 -0.04 3.15 3.81 1ua0A1 PHE 640 HB3 0.25 0.03 0.03 -0.04 3.06 3.33 1ua0A1 PHE 640 HD2 0.17 0.02 -0.04 -0.04 7.28 7.39 1ua0A1 PHE 640 HE2 0.13 0.00 -0.11 -0.04 7.38 7.37 1ua0A1 PHE 640 HZ 0.18 -0.02 -0.10 -0.04 7.32 7.34 1ua0A1 VAL 641 H 0.08 0.58 0.18 -0.55 8.24 8.53 1ua0A1 VAL 641 HA 0.15 0.11 0.99 -0.75 4.13 4.63 1ua0A1 VAL 641 HB 0.07 0.08 0.11 -0.04 2.12 2.33 1ua0A1 VAL 641 HG13 0.07 -0.04 -0.25 -0.04 0.97 0.71 1ua0A1 VAL 641 HG23 0.01 0.03 -0.27 -0.04 0.95 0.68 1ua0A1 PRO 642 HA 0.10 0.03 0.37 -0.51 4.44 4.44 1ua0A1 PRO 642 HB2 0.13 0.13 -0.01 -0.04 2.28 2.49 1ua0A1 PRO 642 HB3 0.26 -0.08 -0.15 -0.04 2.02 2.01 1ua0A1 PRO 642 HG2 0.16 0.25 0.02 -0.04 2.03 2.41 1ua0A1 PRO 642 HG3 0.16 -0.09 -0.18 -0.04 2.03 1.87 1ua0A1 PRO 642 HD2 0.09 0.07 0.23 -0.04 3.68 4.03 1ua0A1 PRO 642 HD3 0.13 0.26 0.29 -0.04 3.65 4.29 1ua0A1 SER 643 H -0.02 0.12 0.13 -0.55 8.46 8.15 1ua0A1 SER 643 HA -0.10 0.15 0.51 -0.75 4.49 4.30 1ua0A1 SER 643 HB2 -0.16 0.06 0.13 -0.04 3.95 3.94 1ua0A1 SER 643 HB3 -0.08 0.03 0.10 -0.04 3.93 3.95 1ua0A1 GLU 644 H -0.23 0.06 -0.36 -0.55 8.60 7.52 1ua0A1 GLU 644 HA -0.27 0.19 0.71 -0.75 4.29 4.18 1ua0A1 GLU 644 HB2 -1.82 -0.08 -0.13 -0.04 2.09 0.02 1ua0A1 GLU 644 HB3 -0.62 0.02 0.01 -0.04 1.99 1.37 1ua0A1 GLU 644 HG2 -0.40 0.07 0.03 -0.04 2.34 2.00 1ua0A1 GLU 644 HG3 -0.68 -0.02 -0.57 -0.04 2.34 1.03 1ua0A1 SER 645 H -0.11 0.15 0.11 -0.55 8.46 8.07 1ua0A1 SER 645 HA 0.03 0.07 0.50 -0.75 4.49 4.34 1ua0A1 SER 645 HB2 0.01 0.01 0.11 -0.04 3.95 4.04 1ua0A1 SER 645 HB3 0.03 -0.01 0.06 -0.04 3.93 3.97 1ua0A1 ASP 646 H 0.11 0.15 0.23 -0.55 8.40 8.35 1ua0A1 ASP 646 HA 0.12 0.03 0.39 -0.75 4.63 4.41 1ua0A1 ASP 646 HB2 0.19 0.26 0.07 -0.04 2.71 3.18 1ua0A1 ASP 646 HB3 0.10 -0.10 0.25 -0.04 2.70 2.91 1ua0A1 TRP 647 H 0.32 0.28 -0.16 -0.55 7.97 7.86 1ua0A1 TRP 647 HA -0.02 0.03 0.81 -0.75 4.62 4.69 1ua0A1 TRP 647 HB2 -0.01 0.18 -0.06 -0.04 3.23 3.31 1ua0A1 TRP 647 HB3 -0.03 -0.03 -0.06 -0.04 3.23 3.08 1ua0A1 TRP 647 HD1 -0.02 0.12 -0.56 -0.04 7.22 6.72 1ua0A1 TRP 647 HE1 -0.02 0.01 -0.08 -0.04 10.20 10.07 1ua0A1 TRP 647 HE3 -0.12 -0.06 -0.25 -0.04 7.59 7.11 1ua0A1 TRP 647 HZ2 -0.02 0.01 -0.05 -0.04 7.44 7.34 1ua0A1 TRP 647 HZ3 -0.50 0.13 -0.15 -0.04 7.13 6.56 1ua0A1 TRP 647 HH2 -0.03 0.17 -0.05 -0.04 7.19 7.23 1ua0A1 LEU 648 H 0.06 0.65 0.31 -0.55 8.37 8.84 1ua0A1 LEU 648 HA 0.16 0.21 0.87 -0.75 4.35 4.84 1ua0A1 LEU 648 HB2 0.05 -0.03 -0.10 -0.04 1.64 1.52 1ua0A1 LEU 648 HB3 0.20 0.10 -0.01 -0.04 1.64 1.89 1ua0A1 LEU 648 HG 0.08 -0.09 -0.50 -0.04 1.64 1.09 1ua0A1 LEU 648 HD13 0.15 -0.01 -0.11 -0.04 0.93 0.92 1ua0A1 LEU 648 HD23 0.14 0.02 -0.17 -0.04 0.89 0.84 1ua0A1 ILE 649 H 0.17 0.60 0.26 -0.55 8.25 8.73 1ua0A1 ILE 649 HA 0.11 0.22 0.86 -0.75 4.18 4.61 1ua0A1 ILE 649 HB 0.17 -0.00 -0.13 -0.04 1.89 1.89 1ua0A1 ILE 649 HG12 0.15 0.02 -0.21 -0.04 1.49 1.41 1ua0A1 ILE 649 HG13 0.16 -0.03 -0.28 -0.04 1.21 1.01 1ua0A1 ILE 649 HG23 -0.01 -0.00 -0.19 -0.04 0.93 0.68 1ua0A1 ILE 649 HD13 0.07 0.01 -0.32 -0.04 0.88 0.59 1ua0A1 PHE 650 H 0.17 0.93 0.38 -0.55 8.34 9.27 1ua0A1 PHE 650 HA 0.17 0.21 1.05 -0.75 4.62 5.29 1ua0A1 PHE 650 HB2 -0.02 -0.05 -0.20 -0.04 3.15 2.84 1ua0A1 PHE 650 HB3 -0.04 -0.05 -0.01 -0.04 3.06 2.92 1ua0A1 PHE 650 HD2 -0.03 -0.06 -0.26 -0.04 7.28 6.89 1ua0A1 PHE 650 HE2 -0.05 -0.03 -0.24 -0.04 7.38 7.03 1ua0A1 PHE 650 HZ -0.28 0.08 -0.24 -0.04 7.32 6.84 1ua0A1 ALA 651 H -0.27 0.78 0.38 -0.55 8.40 8.74 1ua0A1 ALA 651 HA 0.03 0.28 1.19 -0.75 4.34 5.08 1ua0A1 ALA 651 HB3 0.11 0.00 -0.00 -0.04 1.41 1.47 1ua0A1 ALA 652 H 0.03 0.64 0.36 -0.55 8.40 8.89 1ua0A1 ALA 652 HA -0.04 0.31 1.16 -0.75 4.34 5.02 1ua0A1 ALA 652 HB3 0.10 -0.01 -0.05 -0.04 1.41 1.40 1ua0A1 ASP 653 H -0.02 0.68 0.32 -0.55 8.40 8.84 1ua0A1 ASP 653 HA -0.01 0.19 1.21 -0.75 4.63 5.26 1ua0A1 ASP 653 HB2 0.08 0.07 0.04 -0.04 2.71 2.86 1ua0A1 ASP 653 HB3 0.07 -0.05 -0.15 -0.04 2.70 2.53 1ua0A1 TYR 654 H 0.14 0.63 0.38 -0.55 8.29 8.89 1ua0A1 TYR 654 HA 0.01 0.20 0.68 -0.75 4.56 4.70 1ua0A1 TYR 654 HB2 0.02 -0.06 0.21 -0.04 3.06 3.19 1ua0A1 TYR 654 HB3 -0.01 -0.04 -0.01 -0.04 2.98 2.88 1ua0A1 TYR 654 HD2 0.00 0.01 -0.01 -0.04 7.15 7.11 1ua0A1 TYR 654 HE2 -0.01 0.07 -0.15 -0.04 6.85 6.73 1ua0A1 SER 655 H 0.11 0.83 0.38 -0.55 8.46 9.23 1ua0A1 SER 655 HA 0.07 0.07 0.82 -0.75 4.49 4.70 1ua0A1 SER 655 HB2 0.04 0.01 0.01 -0.04 3.95 3.98 1ua0A1 SER 655 HB3 0.05 0.05 0.15 -0.04 3.93 4.14 1ua0A1 GLN 656 H 0.07 0.19 0.15 -0.55 8.47 8.32 1ua0A1 GLN 656 HA 0.03 -0.03 0.35 -0.75 4.36 3.96 1ua0A1 GLN 656 HB2 0.01 0.25 0.00 -0.04 2.15 2.37 1ua0A1 GLN 656 HB3 0.05 -0.12 0.17 -0.04 2.02 2.08 1ua0A1 GLN 656 HG2 0.06 -0.00 -0.15 -0.04 2.40 2.26 1ua0A1 GLN 656 HG3 0.08 0.00 -0.03 -0.04 2.39 2.40 1ua0A1 GLN 656 HE21 0.13 0.02 0.02 -0.04 6.97 7.10 1ua0A1 GLN 656 HE22 0.04 0.04 0.02 -0.04 7.69 7.75 1ua0A1 ILE 657 H 0.02 0.18 -0.17 -0.55 8.25 7.72 1ua0A1 ILE 657 HA -0.17 0.19 0.38 -0.75 4.18 3.83 1ua0A1 ILE 657 HB -0.12 0.04 0.04 -0.04 1.89 1.81 1ua0A1 ILE 657 HG12 -0.22 -0.03 -0.07 -0.04 1.49 1.13 1ua0A1 ILE 657 HG13 -0.31 0.03 0.08 -0.04 1.21 0.97 1ua0A1 ILE 657 HG23 -0.04 0.01 -0.00 -0.04 0.93 0.86 1ua0A1 ILE 657 HD13 -0.84 0.03 0.04 -0.04 0.88 0.07 1ua0A1 GLU 658 H -0.01 0.06 -0.15 -0.55 8.60 7.96 1ua0A1 GLU 658 HA -0.04 0.16 0.34 -0.75 4.29 4.00 1ua0A1 GLU 658 HB2 0.05 -0.07 0.03 -0.04 2.09 2.06 1ua0A1 GLU 658 HB3 0.04 0.08 -0.05 -0.04 1.99 2.02 1ua0A1 GLU 658 HG2 0.05 0.07 -0.06 -0.04 2.34 2.36 1ua0A1 GLU 658 HG3 0.06 -0.06 0.02 -0.04 2.34 2.32 1ua0A1 LEU 659 H -0.04 0.08 -0.21 -0.55 8.37 7.65 1ua0A1 LEU 659 HA 0.00 0.10 0.50 -0.75 4.35 4.20 1ua0A1 LEU 659 HB2 0.15 0.04 0.08 -0.04 1.64 1.87 1ua0A1 LEU 659 HB3 0.33 0.03 -0.00 -0.04 1.64 1.96 1ua0A1 LEU 659 HG -0.01 -0.07 -0.05 -0.04 1.64 1.48 1ua0A1 LEU 659 HD13 -0.07 -0.01 -0.04 -0.04 0.93 0.78 1ua0A1 LEU 659 HD23 -0.03 0.03 -0.01 -0.04 0.89 0.84 1ua0A1 ARG 660 H -0.35 0.44 -0.17 -0.55 8.46 7.83 1ua0A1 ARG 660 HA -0.69 0.03 0.46 -0.75 4.34 3.40 1ua0A1 ARG 660 HB2 -0.36 0.04 0.19 -0.04 1.90 1.73 1ua0A1 ARG 660 HB3 -0.36 0.06 0.01 -0.04 1.80 1.46 1ua0A1 ARG 660 HG2 -1.41 -0.03 0.06 -0.04 1.67 0.25 1ua0A1 ARG 660 HG3 -1.29 -0.02 0.11 -0.04 1.67 0.43 1ua0A1 ARG 660 HD2 -0.25 -0.02 -0.00 -0.04 3.22 2.91 1ua0A1 ARG 660 HD3 -0.25 0.18 0.15 -0.04 3.22 3.26 1ua0A1 VAL 661 H -0.16 0.59 -0.11 -0.55 8.24 8.00 1ua0A1 VAL 661 HA -0.09 0.03 0.45 -0.75 4.13 3.77 1ua0A1 VAL 661 HB -0.09 0.08 0.22 -0.04 2.12 2.30 1ua0A1 VAL 661 HG13 -0.06 0.01 -0.04 -0.04 0.97 0.83 1ua0A1 VAL 661 HG23 -0.15 0.01 0.01 -0.04 0.95 0.78 1ua0A1 LEU 662 H -0.07 0.52 -0.14 -0.55 8.37 8.13 1ua0A1 LEU 662 HA -0.19 0.05 0.39 -0.75 4.35 3.85 1ua0A1 LEU 662 HB2 -0.05 0.05 0.12 -0.04 1.64 1.72 1ua0A1 LEU 662 HB3 -0.02 0.05 0.19 -0.04 1.64 1.81 1ua0A1 LEU 662 HG -0.03 -0.07 -0.27 -0.04 1.64 1.23 1ua0A1 LEU 662 HD13 -0.18 0.00 0.04 -0.04 0.93 0.76 1ua0A1 LEU 662 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.81 1ua0A1 ALA 663 H -0.00 0.56 -0.28 -0.55 8.40 8.13 1ua0A1 ALA 663 HA 0.04 -0.13 0.36 -0.75 4.34 3.86 1ua0A1 ALA 663 HB3 0.16 0.04 -0.02 -0.04 1.41 1.55 1ua0A1 HIS 664 H 0.06 0.49 -0.23 -0.55 8.41 8.18 1ua0A1 HIS 664 HA -0.02 -0.01 0.45 -0.75 4.63 4.28 1ua0A1 HIS 664 HB2 -0.06 -0.08 0.17 -0.04 3.26 3.25 1ua0A1 HIS 664 HB3 -0.08 0.18 0.27 -0.04 3.20 3.52 1ua0A1 HIS 664 HD2 -0.06 0.03 -0.10 -0.04 6.97 6.79 1ua0A1 HIS 664 HE1 -0.02 0.08 0.06 -0.04 7.75 7.83 1ua0A1 ILE 665 H -0.01 0.66 0.05 -0.55 8.25 8.40 1ua0A1 ILE 665 HA -0.14 0.06 0.44 -0.75 4.18 3.78 1ua0A1 ILE 665 HB -0.30 -0.00 0.11 -0.04 1.89 1.66 1ua0A1 ILE 665 HG12 0.09 -0.02 0.04 -0.04 1.49 1.56 1ua0A1 ILE 665 HG13 0.09 0.09 0.11 -0.04 1.21 1.46 1ua0A1 ILE 665 HG23 -0.11 -0.00 -0.09 -0.04 0.93 0.69 1ua0A1 ILE 665 HD13 -0.04 -0.03 -0.08 -0.04 0.88 0.70 1ua0A1 ALA 666 H -0.17 0.59 -0.10 -0.55 8.40 8.17 1ua0A1 ALA 666 HA 0.01 0.09 0.51 -0.75 4.34 4.20 1ua0A1 ALA 666 HB3 -0.04 -0.02 -0.09 -0.04 1.41 1.22 1ua0A1 GLU 667 H -0.08 0.30 -0.49 -0.55 8.60 7.78 1ua0A1 GLU 667 HA -0.04 0.09 0.30 -0.75 4.29 3.89 1ua0A1 GLU 667 HB2 -0.02 0.16 -0.17 -0.04 2.09 2.01 1ua0A1 GLU 667 HB3 -0.02 -0.13 0.23 -0.04 1.99 2.03 1ua0A1 GLU 667 HG2 -0.11 -0.05 0.07 -0.04 2.34 2.21 1ua0A1 GLU 667 HG3 -0.15 0.23 -0.09 -0.04 2.34 2.30 1ua0A1 ASP 668 H 0.03 0.22 -0.13 -0.55 8.40 7.98 1ua0A1 ASP 668 HA 0.06 0.08 0.63 -0.75 4.63 4.65 1ua0A1 ASP 668 HB2 0.10 0.09 -0.06 -0.04 2.71 2.80 1ua0A1 ASP 668 HB3 0.11 -0.02 0.12 -0.04 2.70 2.87 1ua0A1 ASP 669 H 0.04 0.22 0.22 -0.55 8.40 8.33 1ua0A1 ASP 669 HA 0.03 0.14 0.35 -0.75 4.63 4.40 1ua0A1 ASP 669 HB2 0.00 -0.04 0.18 -0.04 2.71 2.80 1ua0A1 ASP 669 HB3 0.00 0.03 0.03 -0.04 2.70 2.72 1ua0A1 ASN 670 H 0.03 0.10 -0.01 -0.55 8.53 8.10 1ua0A1 ASN 670 HA -0.02 0.10 0.43 -0.75 4.76 4.52 1ua0A1 ASN 670 HB2 -0.16 0.07 0.21 -0.04 2.88 2.96 1ua0A1 ASN 670 HB3 -0.08 -0.05 0.17 -0.04 2.79 2.79 1ua0A1 ASN 670 HD21 -0.67 -0.07 -0.02 -0.04 7.03 6.23 1ua0A1 ASN 670 HD22 -1.52 0.30 -0.02 -0.04 7.74 6.45 1ua0A1 LEU 671 H 0.24 0.03 -0.22 -0.55 8.37 7.87 1ua0A1 LEU 671 HA 0.10 0.05 0.37 -0.75 4.35 4.12 1ua0A1 LEU 671 HB2 0.07 -0.04 0.07 -0.04 1.64 1.70 1ua0A1 LEU 671 HB3 0.10 0.08 0.06 -0.04 1.64 1.84 1ua0A1 LEU 671 HG 0.20 0.03 -0.08 -0.04 1.64 1.75 1ua0A1 LEU 671 HD13 -0.36 -0.01 -0.00 -0.04 0.93 0.51 1ua0A1 LEU 671 HD23 -0.02 0.01 -0.06 -0.04 0.89 0.78 1ua0A1 MET 672 H 0.09 0.62 -0.13 -0.55 8.47 8.51 1ua0A1 MET 672 HA 0.18 0.02 0.40 -0.75 4.52 4.37 1ua0A1 MET 672 HB2 0.06 0.05 0.09 -0.04 2.15 2.30 1ua0A1 MET 672 HB3 0.07 0.05 -0.07 -0.04 2.03 2.04 1ua0A1 MET 672 HG2 0.08 -0.08 -0.20 -0.04 2.63 2.39 1ua0A1 MET 672 HG3 0.06 0.07 -0.04 -0.04 2.56 2.62 1ua0A1 MET 672 HE3 0.02 -0.03 -0.45 -0.04 2.10 1.60 1ua0A1 GLU 673 H 0.04 0.58 -0.13 -0.55 8.60 8.55 1ua0A1 GLU 673 HA 0.03 0.04 0.40 -0.75 4.29 4.01 1ua0A1 GLU 673 HB2 0.01 0.02 0.12 -0.04 2.09 2.20 1ua0A1 GLU 673 HB3 0.00 0.11 0.18 -0.04 1.99 2.24 1ua0A1 GLU 673 HG2 -0.01 -0.02 -0.03 -0.04 2.34 2.23 1ua0A1 GLU 673 HG3 -0.01 -0.03 -0.25 -0.04 2.34 2.01 1ua0A1 ALA 674 H -0.02 0.52 -0.18 -0.55 8.40 8.18 1ua0A1 ALA 674 HA -0.09 -0.02 0.35 -0.75 4.34 3.82 1ua0A1 ALA 674 HB3 -0.24 0.04 0.07 -0.04 1.41 1.24 1ua0A1 PHE 675 H -0.02 0.50 -0.18 -0.55 8.34 8.09 1ua0A1 PHE 675 HA -0.01 -0.02 0.52 -0.75 4.62 4.35 1ua0A1 PHE 675 HB2 -0.00 0.12 0.16 -0.04 3.15 3.39 1ua0A1 PHE 675 HB3 -0.01 0.06 0.06 -0.04 3.06 3.13 1ua0A1 PHE 675 HD2 -0.03 0.06 -0.00 -0.04 7.28 7.27 1ua0A1 PHE 675 HE2 -0.08 -0.01 -0.14 -0.04 7.38 7.11 1ua0A1 PHE 675 HZ -0.11 -0.14 -0.07 -0.04 7.32 6.96 1ua0A1 ARG 676 H 0.10 0.50 -0.12 -0.55 8.46 8.38 1ua0A1 ARG 676 HA 0.07 0.05 0.52 -0.75 4.34 4.23 1ua0A1 ARG 676 HB2 0.04 0.04 0.20 -0.04 1.90 2.14 1ua0A1 ARG 676 HB3 0.04 -0.06 0.07 -0.04 1.80 1.81 1ua0A1 ARG 676 HG2 0.05 -0.02 0.09 -0.04 1.67 1.75 1ua0A1 ARG 676 HG3 0.08 0.08 0.10 -0.04 1.67 1.90 1ua0A1 ARG 676 HD2 0.04 -0.08 -0.24 -0.04 3.22 2.90 1ua0A1 ARG 676 HD3 0.03 -0.06 -0.01 -0.04 3.22 3.15 1ua0A1 ARG 677 H 0.02 0.44 -0.34 -0.55 8.46 8.02 1ua0A1 ARG 677 HA 0.01 0.11 0.65 -0.75 4.34 4.36 1ua0A1 ARG 677 HB2 -0.02 0.04 0.06 -0.04 1.90 1.94 1ua0A1 ARG 677 HB3 -0.01 -0.09 0.10 -0.04 1.80 1.77 1ua0A1 ARG 677 HG2 -0.00 -0.03 -0.03 -0.04 1.67 1.57 1ua0A1 ARG 677 HG3 -0.00 0.25 -0.00 -0.04 1.67 1.87 1ua0A1 ARG 677 HD2 -0.03 -0.04 -0.05 -0.04 3.22 3.06 1ua0A1 ARG 677 HD3 -0.01 -0.05 -0.01 -0.04 3.22 3.10 1ua0A1 ASP 678 H 0.06 0.36 -0.66 -0.55 8.40 7.61 1ua0A1 ASP 678 HA 0.11 0.04 0.33 -0.75 4.63 4.35 1ua0A1 ASP 678 HB2 0.05 0.06 -0.10 -0.04 2.71 2.68 1ua0A1 ASP 678 HB3 0.03 0.08 -0.01 -0.04 2.70 2.76 1ua0A1 LEU 679 H -0.05 0.45 -0.16 -0.55 8.37 8.06 1ua0A1 LEU 679 HA -0.03 0.10 0.41 -0.75 4.35 4.08 1ua0A1 LEU 679 HB2 -0.12 0.17 0.02 -0.04 1.64 1.66 1ua0A1 LEU 679 HB3 -0.11 -0.08 -0.26 -0.04 1.64 1.15 1ua0A1 LEU 679 HG -0.05 -0.08 -0.01 -0.04 1.64 1.46 1ua0A1 LEU 679 HD13 -0.03 0.02 -0.08 -0.04 0.93 0.80 1ua0A1 LEU 679 HD23 -0.06 -0.00 -0.01 -0.04 0.89 0.77 1ua0A1 ASP 680 H -0.04 0.16 0.11 -0.55 8.40 8.08 1ua0A1 ASP 680 HA -0.05 0.13 0.52 -0.75 4.63 4.48 1ua0A1 ASP 680 HB2 -0.01 0.15 0.15 -0.04 2.71 2.95 1ua0A1 ASP 680 HB3 -0.02 -0.05 0.22 -0.04 2.70 2.80 1ua0A1 ILE 681 H -0.18 0.28 0.16 -0.55 8.25 7.96 1ua0A1 ILE 681 HA -0.26 0.10 0.21 -0.75 4.18 3.47 1ua0A1 ILE 681 HB -0.38 0.16 0.06 -0.04 1.89 1.69 1ua0A1 ILE 681 HG12 -0.22 0.02 -0.04 -0.04 1.49 1.21 1ua0A1 ILE 681 HG13 -0.26 -0.04 -0.10 -0.04 1.21 0.76 1ua0A1 ILE 681 HG23 -0.52 -0.01 -0.04 -0.04 0.93 0.32 1ua0A1 ILE 681 HD13 -0.52 0.01 -0.02 -0.04 0.88 0.31 1ua0A1 HIS 682 H -0.28 0.10 -0.20 -0.55 8.41 7.49 1ua0A1 HIS 682 HA -0.07 0.16 0.44 -0.75 4.63 4.40 1ua0A1 HIS 682 HB2 -0.04 -0.02 0.02 -0.04 3.26 3.19 1ua0A1 HIS 682 HB3 -0.05 0.12 -0.02 -0.04 3.20 3.21 1ua0A1 HIS 682 HD2 -0.05 0.03 -0.00 -0.04 6.97 6.90 1ua0A1 HIS 682 HE1 -0.40 0.03 -0.01 -0.04 7.75 7.33 1ua0A1 THR 683 H 0.02 0.10 -0.21 -0.55 8.28 7.64 1ua0A1 THR 683 HA 0.04 0.06 0.41 -0.75 4.39 4.14 1ua0A1 THR 683 HB -0.01 0.10 0.11 -0.04 4.32 4.49 1ua0A1 THR 683 HG23 0.01 0.02 -0.07 -0.04 1.22 1.14 1ua0A1 LYS 684 H -0.04 0.45 -0.24 -0.55 8.42 8.03 1ua0A1 LYS 684 HA -0.02 0.04 0.36 -0.75 4.32 3.95 1ua0A1 LYS 684 HB2 -0.07 -0.01 -0.01 -0.04 1.87 1.74 1ua0A1 LYS 684 HB3 -0.10 0.04 0.04 -0.04 1.79 1.73 1ua0A1 LYS 684 HG2 -0.06 -0.00 -0.08 -0.04 1.46 1.28 1ua0A1 LYS 684 HG3 0.07 0.02 -0.36 -0.04 1.46 1.15 1ua0A1 LYS 684 HD2 -0.03 -0.06 0.03 -0.04 1.69 1.59 1ua0A1 LYS 684 HD3 -0.04 0.00 -0.01 -0.04 1.68 1.58 1ua0A1 LYS 684 HE2 -0.03 0.04 -0.04 -0.04 2.99 2.91 1ua0A1 LYS 684 HE3 -0.02 -0.01 -0.10 -0.04 2.99 2.82 1ua0A1 THR 685 H -0.00 0.47 -0.24 -0.55 8.28 7.96 1ua0A1 THR 685 HA 0.14 0.04 0.38 -0.75 4.39 4.21 1ua0A1 THR 685 HB 0.04 0.05 0.11 -0.04 4.32 4.48 1ua0A1 THR 685 HG23 0.14 -0.01 -0.04 -0.04 1.22 1.27 1ua0A1 ALA 686 H 0.03 0.47 -0.26 -0.55 8.40 8.10 1ua0A1 ALA 686 HA -0.12 0.00 0.34 -0.75 4.34 3.80 1ua0A1 ALA 686 HB3 0.18 0.02 -0.03 -0.04 1.41 1.54 1ua0A1 MET 687 H 0.03 0.54 -0.20 -0.55 8.47 8.30 1ua0A1 MET 687 HA 0.06 -0.01 0.29 -0.75 4.52 4.10 1ua0A1 MET 687 HB2 -0.01 0.12 0.15 -0.04 2.15 2.36 1ua0A1 MET 687 HB3 -0.01 0.04 0.01 -0.04 2.03 2.03 1ua0A1 MET 687 HG2 0.02 0.01 -0.38 -0.04 2.63 2.24 1ua0A1 MET 687 HG3 0.02 0.09 -0.03 -0.04 2.56 2.60 1ua0A1 MET 687 HE3 -0.01 -0.02 0.03 -0.04 2.10 2.05 1ua0A1 ASP 688 H -0.04 0.44 -0.23 -0.55 8.40 8.02 1ua0A1 ASP 688 HA -0.09 0.05 0.51 -0.75 4.63 4.35 1ua0A1 ASP 688 HB2 -0.10 0.05 0.16 -0.04 2.71 2.78 1ua0A1 ASP 688 HB3 -0.26 -0.01 -0.01 -0.04 2.70 2.38 1ua0A1 ILE 689 H -0.17 0.64 0.06 -0.55 8.25 8.23 1ua0A1 ILE 689 HA -0.11 0.11 0.43 -0.75 4.18 3.85 1ua0A1 ILE 689 HB -0.27 -0.03 0.07 -0.04 1.89 1.61 1ua0A1 ILE 689 HG12 -0.56 0.27 0.08 -0.04 1.49 1.24 1ua0A1 ILE 689 HG13 -1.84 0.02 -0.18 -0.04 1.21 -0.82 1ua0A1 ILE 689 HG23 -0.00 0.00 -0.05 -0.04 0.93 0.84 1ua0A1 ILE 689 HD13 -0.56 -0.05 -0.10 -0.04 0.88 0.13 1ua0A1 PHE 690 H -0.13 0.51 -0.27 -0.55 8.34 7.90 1ua0A1 PHE 690 HA 0.03 0.14 0.80 -0.75 4.62 4.83 1ua0A1 PHE 690 HB2 -0.03 0.12 -0.05 -0.04 3.15 3.15 1ua0A1 PHE 690 HB3 -0.02 -0.07 0.04 -0.04 3.06 2.97 1ua0A1 PHE 690 HD2 -0.07 0.04 -0.05 -0.04 7.28 7.15 1ua0A1 PHE 690 HE2 -0.66 0.03 -0.02 -0.04 7.38 6.68 1ua0A1 PHE 690 HZ -0.41 -0.05 -0.07 -0.04 7.32 6.74 1ua0A1 GLN 691 H 0.03 0.18 -0.43 -0.55 8.47 7.71 1ua0A1 GLN 691 HA 0.01 0.09 0.40 -0.75 4.36 4.11 1ua0A1 GLN 691 HB2 0.06 0.11 -0.02 -0.04 2.15 2.26 1ua0A1 GLN 691 HB3 0.03 -0.10 0.15 -0.04 2.02 2.06 1ua0A1 GLN 691 HG2 0.00 -0.01 0.02 -0.04 2.40 2.36 1ua0A1 GLN 691 HG3 0.03 0.10 -0.24 -0.04 2.39 2.24 1ua0A1 GLN 691 HE21 0.03 -0.05 -0.01 -0.04 6.97 6.89 1ua0A1 GLN 691 HE22 0.02 -0.03 0.00 -0.04 7.69 7.64 1ua0A1 VAL 692 H 0.05 0.49 0.18 -0.55 8.24 8.41 1ua0A1 VAL 692 HA 0.02 0.12 0.72 -0.75 4.13 4.24 1ua0A1 VAL 692 HB 0.02 -0.12 0.02 -0.04 2.12 2.00 1ua0A1 VAL 692 HG13 0.05 0.06 -0.36 -0.04 0.97 0.68 1ua0A1 VAL 692 HG23 0.07 0.02 -0.35 -0.04 0.95 0.65 1ua0A1 SER 693 H 0.01 0.11 0.10 -0.55 8.46 8.13 1ua0A1 SER 693 HA -0.00 0.18 0.55 -0.75 4.49 4.47 1ua0A1 SER 693 HB2 -0.00 -0.04 0.12 -0.04 3.95 3.99 1ua0A1 SER 693 HB3 -0.00 0.10 0.09 -0.04 3.93 4.08 1ua0A1 GLU 694 H -0.00 0.18 0.15 -0.55 8.60 8.38 1ua0A1 GLU 694 HA 0.01 0.11 0.33 -0.75 4.29 3.99 1ua0A1 GLU 694 HB2 -0.01 0.04 0.14 -0.04 2.09 2.23 1ua0A1 GLU 694 HB3 -0.00 -0.03 0.10 -0.04 1.99 2.02 1ua0A1 GLU 694 HG2 -0.00 0.03 -0.12 -0.04 2.34 2.21 1ua0A1 GLU 694 HG3 -0.00 -0.02 0.02 -0.04 2.34 2.30 1ua0A1 ASP 695 H -0.00 0.06 -0.14 -0.55 8.40 7.77 1ua0A1 ASP 695 HA -0.00 0.10 0.35 -0.75 4.63 4.32 1ua0A1 ASP 695 HB2 -0.00 -0.05 0.00 -0.04 2.71 2.61 1ua0A1 ASP 695 HB3 -0.00 0.05 -0.02 -0.04 2.70 2.69 1ua0A1 GLU 696 H 0.00 0.30 -0.66 -0.55 8.60 7.69 1ua0A1 GLU 696 HA -0.01 0.14 0.62 -0.75 4.29 4.29 1ua0A1 GLU 696 HB2 0.01 0.09 0.01 -0.04 2.09 2.15 1ua0A1 GLU 696 HB3 -0.00 0.00 0.07 -0.04 1.99 2.02 1ua0A1 GLU 696 HG2 -0.00 0.05 -0.03 -0.04 2.34 2.31 1ua0A1 GLU 696 HG3 -0.00 -0.11 -0.13 -0.04 2.34 2.06 1ua0A1 VAL 697 H 0.01 0.52 -0.23 -0.55 8.24 7.99 1ua0A1 VAL 697 HA 0.00 0.00 0.52 -0.75 4.13 3.90 1ua0A1 VAL 697 HB 0.02 0.08 0.16 -0.04 2.12 2.33 1ua0A1 VAL 697 HG13 0.04 -0.02 -0.15 -0.04 0.97 0.79 1ua0A1 VAL 697 HG23 0.05 0.03 -0.08 -0.04 0.95 0.91 1ua0A1 THR 698 H -0.05 0.09 0.20 -0.55 8.28 7.97 1ua0A1 THR 698 HA -0.02 0.26 0.58 -0.75 4.39 4.45 1ua0A1 THR 698 HB -0.04 0.00 0.17 -0.04 4.32 4.40 1ua0A1 THR 698 HG23 -0.05 0.08 0.03 -0.04 1.22 1.24 1ua0A1 PRO 699 HA -0.01 0.10 0.45 -0.51 4.44 4.47 1ua0A1 PRO 699 HB2 -0.02 0.00 0.10 -0.04 2.28 2.33 1ua0A1 PRO 699 HB3 -0.01 0.06 0.09 -0.04 2.02 2.11 1ua0A1 PRO 699 HG2 -0.01 0.08 0.09 -0.04 2.03 2.15 1ua0A1 PRO 699 HG3 -0.01 0.09 0.07 -0.04 2.03 2.14 1ua0A1 PRO 699 HD2 -0.02 0.09 0.23 -0.04 3.68 3.93 1ua0A1 PRO 699 HD3 -0.02 0.24 0.21 -0.04 3.65 4.04 1ua0A1 ASN 700 H -0.04 0.18 -0.10 -0.55 8.53 8.02 1ua0A1 ASN 700 HA -0.03 0.10 0.40 -0.75 4.76 4.48 1ua0A1 ASN 700 HB2 -0.04 0.02 0.09 -0.04 2.88 2.91 1ua0A1 ASN 700 HB3 -0.07 0.05 -0.05 -0.04 2.79 2.68 1ua0A1 ASN 700 HD21 -0.02 0.04 -0.01 -0.04 7.03 7.00 1ua0A1 ASN 700 HD22 -0.04 0.02 -0.02 -0.04 7.74 7.66 1ua0A1 MET 701 H -0.08 0.07 -0.37 -0.55 8.47 7.55 1ua0A1 MET 701 HA -0.18 0.10 0.42 -0.75 4.52 4.11 1ua0A1 MET 701 HB2 -0.10 -0.12 0.16 -0.04 2.15 2.05 1ua0A1 MET 701 HB3 0.02 0.05 -0.07 -0.04 2.03 1.99 1ua0A1 MET 701 HG2 -1.15 0.04 0.01 -0.04 2.63 1.49 1ua0A1 MET 701 HG3 -0.52 -0.02 0.02 -0.04 2.56 2.00 1ua0A1 MET 701 HE3 -0.13 -0.02 0.13 -0.04 2.10 2.03 1ua0A1 ARG 702 H 0.01 0.52 -0.17 -0.55 8.46 8.26 1ua0A1 ARG 702 HA 0.06 0.06 0.30 -0.75 4.34 4.01 1ua0A1 ARG 702 HB2 0.03 0.08 -0.00 -0.04 1.90 1.96 1ua0A1 ARG 702 HB3 0.01 0.12 0.08 -0.04 1.80 1.96 1ua0A1 ARG 702 HG2 0.01 -0.02 -0.25 -0.04 1.67 1.37 1ua0A1 ARG 702 HG3 0.07 -0.12 -0.23 -0.04 1.67 1.35 1ua0A1 ARG 702 HD2 0.03 0.06 -0.06 -0.04 3.22 3.20 1ua0A1 ARG 702 HD3 0.02 0.05 -0.06 -0.04 3.22 3.19 1ua0A1 ARG 703 H -0.01 0.54 -0.17 -0.55 8.46 8.27 1ua0A1 ARG 703 HA -0.05 -0.01 0.37 -0.75 4.34 3.90 1ua0A1 ARG 703 HB2 -0.02 0.04 0.10 -0.04 1.90 1.98 1ua0A1 ARG 703 HB3 -0.01 0.11 0.16 -0.04 1.80 2.02 1ua0A1 ARG 703 HG2 -0.00 0.01 -0.19 -0.04 1.67 1.44 1ua0A1 ARG 703 HG3 -0.01 -0.05 0.02 -0.04 1.67 1.60 1ua0A1 ARG 703 HD2 -0.00 0.02 -0.02 -0.04 3.22 3.18 1ua0A1 ARG 703 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.14 1ua0A1 GLN 704 H 0.01 0.60 -0.19 -0.55 8.47 8.34 1ua0A1 GLN 704 HA 0.02 0.01 0.43 -0.75 4.36 4.06 1ua0A1 GLN 704 HB2 0.01 0.07 0.14 -0.04 2.15 2.33 1ua0A1 GLN 704 HB3 0.14 0.10 0.13 -0.04 2.02 2.35 1ua0A1 GLN 704 HG2 0.04 0.02 -0.04 -0.04 2.40 2.37 1ua0A1 GLN 704 HG3 0.01 -0.07 -0.06 -0.04 2.39 2.23 1ua0A1 GLN 704 HE21 0.06 0.08 0.02 -0.04 6.97 7.09 1ua0A1 GLN 704 HE22 0.04 -0.10 0.07 -0.04 7.69 7.66 1ua0A1 ALA 705 H 0.08 0.65 -0.14 -0.55 8.40 8.45 1ua0A1 ALA 705 HA -0.07 0.02 0.39 -0.75 4.34 3.92 1ua0A1 ALA 705 HB3 0.04 0.00 0.08 -0.04 1.41 1.49 1ua0A1 LYS 706 H -0.09 0.58 -0.26 -0.55 8.42 8.10 1ua0A1 LYS 706 HA -0.29 -0.03 0.47 -0.75 4.32 3.71 1ua0A1 LYS 706 HB2 -0.58 -0.01 0.09 -0.04 1.87 1.33 1ua0A1 LYS 706 HB3 -0.23 0.20 0.17 -0.04 1.79 1.88 1ua0A1 LYS 706 HG2 -0.55 -0.04 -0.17 -0.04 1.46 0.66 1ua0A1 LYS 706 HG3 -1.53 -0.07 0.02 -0.04 1.46 -0.16 1ua0A1 LYS 706 HD2 -0.10 0.05 -0.03 -0.04 1.69 1.56 1ua0A1 LYS 706 HD3 -0.04 -0.02 -0.05 -0.04 1.68 1.53 1ua0A1 LYS 706 HE2 -0.38 -0.05 -0.02 -0.04 2.99 2.49 1ua0A1 LYS 706 HE3 -0.22 0.02 -0.04 -0.04 2.99 2.71 1ua0A1 ALA 707 H -0.06 0.53 -0.10 -0.55 8.40 8.22 1ua0A1 ALA 707 HA 0.10 -0.02 0.40 -0.75 4.34 4.06 1ua0A1 ALA 707 HB3 0.03 0.04 0.11 -0.04 1.41 1.55 1ua0A1 VAL 708 H -0.06 0.47 -0.30 -0.55 8.24 7.81 1ua0A1 VAL 708 HA -0.09 0.02 0.41 -0.75 4.13 3.72 1ua0A1 VAL 708 HB -0.10 0.15 0.13 -0.04 2.12 2.26 1ua0A1 VAL 708 HG13 -0.24 -0.01 -0.14 -0.04 0.97 0.53 1ua0A1 VAL 708 HG23 -0.07 0.07 -0.01 -0.04 0.95 0.89 1ua0A1 ASN 709 H -0.12 0.51 -0.16 -0.55 8.53 8.20 1ua0A1 ASN 709 HA -0.22 0.02 0.37 -0.75 4.76 4.17 1ua0A1 ASN 709 HB2 -0.12 0.13 0.21 -0.04 2.88 3.05 1ua0A1 ASN 709 HB3 -0.15 -0.08 -0.02 -0.04 2.79 2.49 1ua0A1 ASN 709 HD21 0.01 0.04 -0.10 -0.04 7.03 6.94 1ua0A1 ASN 709 HD22 0.40 -0.09 -0.09 -0.04 7.74 7.92 1ua0A1 PHE 710 H -0.17 0.53 -0.16 -0.55 8.34 7.99 1ua0A1 PHE 710 HA -0.41 -0.01 0.42 -0.75 4.62 3.86 1ua0A1 PHE 710 HB2 -0.22 0.12 0.13 -0.04 3.15 3.14 1ua0A1 PHE 710 HB3 -0.60 -0.02 -0.04 -0.04 3.06 2.35 1ua0A1 PHE 710 HD2 -0.22 0.00 -0.03 -0.04 7.28 7.00 1ua0A1 PHE 710 HE2 -0.01 -0.03 -0.03 -0.04 7.38 7.26 1ua0A1 PHE 710 HZ 0.03 -0.01 -0.02 -0.04 7.32 7.27 1ua0A1 GLY 711 H -0.07 0.47 -0.30 -0.55 8.43 7.98 1ua0A1 GLY 711 HA2 -0.00 -0.01 0.33 -0.51 4.01 3.81 1ua0A1 GLY 711 HA3 -0.05 0.05 0.27 -0.51 4.01 3.76 1ua0A1 ILE 712 H -0.21 0.60 -0.11 -0.55 8.25 7.98 1ua0A1 ILE 712 HA -0.10 -0.01 0.35 -0.75 4.18 3.67 1ua0A1 ILE 712 HB -0.35 0.08 0.15 -0.04 1.89 1.73 1ua0A1 ILE 712 HG12 -1.49 -0.04 -0.04 -0.04 1.49 -0.13 1ua0A1 ILE 712 HG13 -0.40 -0.00 0.00 -0.04 1.21 0.76 1ua0A1 ILE 712 HG23 -0.03 -0.01 -0.19 -0.04 0.93 0.66 1ua0A1 ILE 712 HD13 -0.67 -0.00 -0.07 -0.04 0.88 0.10 1ua0A1 VAL 713 H -0.10 0.45 -0.19 -0.55 8.24 7.85 1ua0A1 VAL 713 HA 0.06 0.06 0.34 -0.75 4.13 3.84 1ua0A1 VAL 713 HB -0.06 0.06 0.12 -0.04 2.12 2.19 1ua0A1 VAL 713 HG13 0.15 -0.02 -0.11 -0.04 0.97 0.95 1ua0A1 VAL 713 HG23 -0.01 -0.00 -0.03 -0.04 0.95 0.86 1ua0A1 TYR 714 H 0.00 0.55 -0.21 -0.55 8.29 8.09 1ua0A1 TYR 714 HA 0.04 -0.01 0.49 -0.75 4.56 4.33 1ua0A1 TYR 714 HB2 0.03 0.07 0.05 -0.04 3.06 3.16 1ua0A1 TYR 714 HB3 0.01 -0.08 0.07 -0.04 2.98 2.95 1ua0A1 TYR 714 HD2 0.02 -0.01 -0.15 -0.04 7.15 6.98 1ua0A1 TYR 714 HE2 -0.09 -0.06 -0.05 -0.04 6.85 6.62 1ua0A1 GLY 715 H 0.10 0.30 -0.55 -0.55 8.43 7.73 1ua0A1 GLY 715 HA2 0.08 0.01 0.32 -0.51 4.01 3.90 1ua0A1 GLY 715 HA3 0.05 0.11 0.87 -0.51 4.01 4.54 1ua0A1 ILE 716 H 0.08 0.18 0.06 -0.55 8.25 8.02 1ua0A1 ILE 716 HA 0.03 0.09 0.60 -0.75 4.18 4.15 1ua0A1 ILE 716 HB 0.20 -0.01 0.16 -0.04 1.89 2.20 1ua0A1 ILE 716 HG12 0.02 0.05 -0.08 -0.04 1.49 1.44 1ua0A1 ILE 716 HG13 -0.05 -0.04 -0.07 -0.04 1.21 1.02 1ua0A1 ILE 716 HG23 0.11 -0.01 -0.16 -0.04 0.93 0.84 1ua0A1 ILE 716 HD13 -0.03 -0.01 -0.27 -0.04 0.88 0.53 1ua0A1 SER 717 H -0.05 0.26 -0.01 -0.55 8.46 8.11 1ua0A1 SER 717 HA -0.06 0.10 0.55 -0.75 4.49 4.32 1ua0A1 SER 717 HB2 -0.52 -0.08 0.09 -0.04 3.95 3.41 1ua0A1 SER 717 HB3 -0.24 0.04 0.01 -0.04 3.93 3.70 1ua0A1 ASP 718 H 0.04 0.14 0.09 -0.55 8.40 8.12 1ua0A1 ASP 718 HA 0.16 0.07 0.18 -0.75 4.63 4.28 1ua0A1 ASP 718 HB2 0.18 0.04 0.11 -0.04 2.71 2.99 1ua0A1 ASP 718 HB3 0.62 0.00 0.07 -0.04 2.70 3.35 1ua0A1 TYR 719 HA -0.03 0.06 0.46 -0.75 4.56 4.30 1ua0A1 TYR 719 HB2 -0.27 -0.03 0.00 -0.04 3.06 2.72 1ua0A1 TYR 719 HB3 -0.06 -0.02 0.02 -0.04 2.98 2.88 1ua0A1 TYR 719 HD2 -0.45 -0.08 -1.69 -0.04 7.15 4.88 1ua0A1 TYR 719 HE2 -0.49 0.14 -0.04 -0.04 6.85 6.42 1ua0A1 GLY 720 H 0.03 0.22 0.01 -0.55 8.43 8.14 1ua0A1 GLY 720 HA2 0.03 0.11 0.70 -0.51 4.01 4.34 1ua0A1 GLY 720 HA3 -0.02 -0.09 0.36 -0.51 4.01 3.75 1ua0A1 LEU 721 H 0.02 0.06 0.08 -0.55 8.37 7.98 1ua0A1 LEU 721 HA 0.04 -0.08 0.39 -0.75 4.35 3.95 1ua0A1 LEU 721 HB2 0.05 0.05 -0.01 -0.04 1.64 1.69 1ua0A1 LEU 721 HB3 0.04 -0.01 0.02 -0.04 1.64 1.64 1ua0A1 LEU 721 HG 0.04 0.09 -0.81 -0.04 1.64 0.92 1ua0A1 LEU 721 HD13 0.04 0.02 -0.13 -0.04 0.93 0.83 1ua0A1 LEU 721 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.81 1ua0A1 ALA 722 H 0.05 0.09 0.00 -0.55 8.40 8.00 1ua0A1 ALA 722 HA 0.05 0.06 0.31 -0.75 4.34 4.01 1ua0A1 ALA 722 HB3 0.04 0.04 0.16 -0.04 1.41 1.62 1ua0A1 GLN 723 H 0.04 0.21 -0.08 -0.55 8.47 8.09 1ua0A1 GLN 723 HA 0.04 0.07 0.34 -0.75 4.36 4.05 1ua0A1 GLN 723 HB2 0.04 0.01 0.06 -0.04 2.15 2.21 1ua0A1 GLN 723 HB3 0.04 0.01 -0.04 -0.04 2.02 1.99 1ua0A1 GLN 723 HG2 0.04 0.02 -0.06 -0.04 2.40 2.35 1ua0A1 GLN 723 HG3 0.04 0.03 0.03 -0.04 2.39 2.45 1ua0A1 GLN 723 HE21 0.04 -0.01 -0.02 -0.04 6.97 6.93 1ua0A1 GLN 723 HE22 0.04 0.04 -0.01 -0.04 7.69 7.71 1ua0A1 ASN 724 H 0.05 0.02 -0.20 -0.55 8.53 7.86 1ua0A1 ASN 724 HA 0.04 -0.00 0.44 -0.75 4.76 4.48 1ua0A1 ASN 724 HB2 0.05 0.02 0.13 -0.04 2.88 3.04 1ua0A1 ASN 724 HB3 0.05 0.02 0.22 -0.04 2.79 3.03 1ua0A1 ASN 724 HD21 0.04 -0.03 -0.00 -0.04 7.03 7.00 1ua0A1 ASN 724 HD22 0.04 0.03 0.03 -0.04 7.74 7.80 1ua0A1 LEU 725 H 0.04 0.20 -1.39 -0.55 8.37 6.68 1ua0A1 LEU 725 HA 0.04 -0.05 0.04 -0.75 4.35 3.63 1ua0A1 LEU 725 HB2 0.04 -0.30 0.16 -0.04 1.64 1.49 1ua0A1 LEU 725 HB3 0.04 0.07 0.03 -0.04 1.64 1.73 1ua0A1 LEU 725 HG 0.04 0.13 -0.18 -0.04 1.64 1.59 1ua0A1 LEU 725 HD13 0.03 -0.02 -0.02 -0.04 0.93 0.89 1ua0A1 LEU 725 HD23 0.04 -0.08 -0.34 -0.04 0.89 0.46 1ua0A1 ASN 726 H 0.04 0.06 0.06 -0.55 8.53 8.14 1ua0A1 ASN 726 HA 0.04 -0.04 0.40 -0.75 4.76 4.41 1ua0A1 ASN 726 HB2 0.05 0.08 -0.21 -0.04 2.88 2.75 1ua0A1 ASN 726 HB3 0.08 0.08 0.31 -0.04 2.79 3.22 1ua0A1 ASN 726 HD21 0.03 -0.01 -0.00 -0.04 7.03 7.00 1ua0A1 ASN 726 HD22 0.03 0.03 -0.01 -0.04 7.74 7.75 1ua0A1 ILE 727 H 0.03 0.11 0.05 -0.55 8.25 7.89 1ua0A1 ILE 727 HA 0.02 0.01 0.33 -0.75 4.18 3.79 1ua0A1 ILE 727 HB 0.03 -0.01 -0.02 -0.04 1.89 1.84 1ua0A1 ILE 727 HG12 -0.03 -0.01 -0.03 -0.04 1.49 1.38 1ua0A1 ILE 727 HG13 -0.01 0.12 -0.29 -0.04 1.21 0.99 1ua0A1 ILE 727 HG23 0.05 0.02 -0.19 -0.04 0.93 0.77 1ua0A1 ILE 727 HD13 -0.00 -0.01 0.03 -0.04 0.88 0.86 1ua0A1 SER 728 H 0.06 1.03 0.45 -0.55 8.46 9.45 1ua0A1 SER 728 HA 0.05 0.04 0.29 -0.75 4.49 4.12 1ua0A1 SER 728 HB2 0.04 -0.07 0.15 -0.04 3.95 4.03 1ua0A1 SER 728 HB3 0.05 0.12 -0.17 -0.04 3.93 3.88 1ua0A1 ARG 729 H 0.03 0.14 0.14 -0.55 8.46 8.22 1ua0A1 ARG 729 HA 0.02 0.11 0.36 -0.75 4.34 4.07 1ua0A1 ARG 729 HB2 0.00 0.07 0.03 -0.04 1.90 1.96 1ua0A1 ARG 729 HB3 0.01 0.00 0.20 -0.04 1.80 1.96 1ua0A1 ARG 729 HG2 0.02 0.03 0.09 -0.04 1.67 1.76 1ua0A1 ARG 729 HG3 0.02 0.05 0.01 -0.04 1.67 1.71 1ua0A1 ARG 729 HD2 0.01 0.00 0.04 -0.04 3.22 3.22 1ua0A1 ARG 729 HD3 0.01 0.00 0.01 -0.04 3.22 3.20 1ua0A1 LYS 730 H -0.01 0.15 0.18 -0.55 8.42 8.19 1ua0A1 LYS 730 HA -0.02 0.07 0.38 -0.75 4.32 3.99 1ua0A1 LYS 730 HB2 -0.03 -0.00 0.13 -0.04 1.87 1.93 1ua0A1 LYS 730 HB3 -0.04 0.03 0.01 -0.04 1.79 1.75 1ua0A1 LYS 730 HG2 -0.01 0.03 0.06 -0.04 1.46 1.50 1ua0A1 LYS 730 HG3 -0.01 -0.03 0.11 -0.04 1.46 1.49 1ua0A1 LYS 730 HD2 -0.01 -0.00 0.03 -0.04 1.69 1.67 1ua0A1 LYS 730 HD3 -0.01 0.02 0.01 -0.04 1.68 1.66 1ua0A1 LYS 730 HE2 -0.01 0.02 0.01 -0.04 2.99 2.97 1ua0A1 LYS 730 HE3 -0.00 -0.01 0.03 -0.04 2.99 2.96 1ua0A1 GLU 731 H -0.07 0.35 -0.12 -0.55 8.60 8.22 1ua0A1 GLU 731 HA -0.29 0.07 0.50 -0.75 4.29 3.82 1ua0A1 GLU 731 HB2 -0.10 0.12 0.03 -0.04 2.09 2.10 1ua0A1 GLU 731 HB3 -0.39 0.00 -0.06 -0.04 1.99 1.49 1ua0A1 GLU 731 HG2 -0.22 0.02 0.00 -0.04 2.34 2.11 1ua0A1 GLU 731 HG3 -0.10 -0.03 -0.01 -0.04 2.34 2.16 1ua0A1 ALA 732 H -0.04 0.43 -0.38 -0.55 8.40 7.86 1ua0A1 ALA 732 HA 0.13 0.03 0.36 -0.75 4.34 4.10 1ua0A1 ALA 732 HB3 0.05 0.03 -0.06 -0.04 1.41 1.40 1ua0A1 ALA 733 H -0.03 0.44 -0.41 -0.55 8.40 7.86 1ua0A1 ALA 733 HA 0.04 0.04 0.37 -0.75 4.34 4.04 1ua0A1 ALA 733 HB3 0.02 0.05 0.03 -0.04 1.41 1.47 1ua0A1 GLU 734 H -0.13 0.31 -0.23 -0.55 8.60 8.00 1ua0A1 GLU 734 HA -0.02 0.03 0.46 -0.75 4.29 4.01 1ua0A1 GLU 734 HB2 -0.13 0.02 0.12 -0.04 2.09 2.06 1ua0A1 GLU 734 HB3 -0.38 0.09 0.22 -0.04 1.99 1.87 1ua0A1 GLU 734 HG2 -0.11 -0.03 -0.01 -0.04 2.34 2.14 1ua0A1 GLU 734 HG3 -0.07 0.02 -0.19 -0.04 2.34 2.07 1ua0A1 PHE 735 H -0.19 0.61 -0.09 -0.55 8.34 8.13 1ua0A1 PHE 735 HA -0.01 0.11 0.50 -0.75 4.62 4.46 1ua0A1 PHE 735 HB2 0.00 0.08 0.13 -0.04 3.15 3.32 1ua0A1 PHE 735 HB3 -0.05 -0.06 -0.01 -0.04 3.06 2.90 1ua0A1 PHE 735 HD2 0.06 0.02 -0.06 -0.04 7.28 7.26 1ua0A1 PHE 735 HE2 0.18 0.01 -0.06 -0.04 7.38 7.46 1ua0A1 PHE 735 HZ 0.15 -0.03 -0.05 -0.04 7.32 7.35 1ua0A1 ILE 736 H 0.09 0.59 -0.10 -0.55 8.25 8.27 1ua0A1 ILE 736 HA -0.14 -0.02 0.36 -0.75 4.18 3.63 1ua0A1 ILE 736 HB 0.04 0.11 0.11 -0.04 1.89 2.10 1ua0A1 ILE 736 HG12 0.03 0.30 0.10 -0.04 1.49 1.87 1ua0A1 ILE 736 HG13 0.01 -0.01 -0.06 -0.04 1.21 1.11 1ua0A1 ILE 736 HG23 -0.12 -0.01 -0.14 -0.04 0.93 0.62 1ua0A1 ILE 736 HD13 -0.15 -0.03 -0.04 -0.04 0.88 0.62 1ua0A1 GLU 737 H 0.07 0.53 -0.34 -0.55 8.60 8.32 1ua0A1 GLU 737 HA 0.23 -0.01 0.39 -0.75 4.29 4.15 1ua0A1 GLU 737 HB2 0.09 0.10 0.13 -0.04 2.09 2.37 1ua0A1 GLU 737 HB3 0.07 0.14 0.17 -0.04 1.99 2.33 1ua0A1 GLU 737 HG2 0.08 -0.00 -0.15 -0.04 2.34 2.22 1ua0A1 GLU 737 HG3 0.12 -0.05 0.02 -0.04 2.34 2.39 1ua0A1 ARG 738 H 0.09 0.49 -0.23 -0.55 8.46 8.26 1ua0A1 ARG 738 HA 0.05 -0.00 0.42 -0.75 4.34 4.05 1ua0A1 ARG 738 HB2 0.10 0.10 0.27 -0.04 1.90 2.33 1ua0A1 ARG 738 HB3 0.03 0.00 0.14 -0.04 1.80 1.93 1ua0A1 ARG 738 HG2 0.12 0.56 0.19 -0.04 1.67 2.50 1ua0A1 ARG 738 HG3 0.20 0.02 0.08 -0.04 1.67 1.93 1ua0A1 ARG 738 HD2 0.06 -0.08 0.01 -0.04 3.22 3.17 1ua0A1 ARG 738 HD3 0.08 -0.07 0.01 -0.04 3.22 3.20 1ua0A1 TYR 739 H 0.11 0.66 -0.12 -0.55 8.29 8.38 1ua0A1 TYR 739 HA 0.04 -0.03 0.39 -0.75 4.56 4.21 1ua0A1 TYR 739 HB2 -0.12 -0.01 0.08 -0.04 3.06 2.97 1ua0A1 TYR 739 HB3 -0.34 0.18 0.18 -0.04 2.98 2.96 1ua0A1 TYR 739 HD2 -0.24 0.04 -0.19 -0.04 7.15 6.72 1ua0A1 TYR 739 HE2 -0.13 -0.02 -0.07 -0.04 6.85 6.58 1ua0A1 PHE 740 H 0.09 0.67 -0.10 -0.55 8.34 8.45 1ua0A1 PHE 740 HA 0.20 -0.00 0.32 -0.75 4.62 4.38 1ua0A1 PHE 740 HB2 0.12 0.13 0.09 -0.04 3.15 3.45 1ua0A1 PHE 740 HB3 0.10 -0.06 0.03 -0.04 3.06 3.09 1ua0A1 PHE 740 HD2 0.20 -0.01 -0.07 -0.04 7.28 7.35 1ua0A1 PHE 740 HE2 0.12 -0.00 -0.12 -0.04 7.38 7.35 1ua0A1 PHE 740 HZ 0.05 0.01 -0.01 -0.04 7.32 7.33 1ua0A1 GLU 741 H 0.10 0.39 -0.57 -0.55 8.60 7.97 1ua0A1 GLU 741 HA 0.04 0.02 0.51 -0.75 4.29 4.10 1ua0A1 GLU 741 HB2 0.00 0.25 0.19 -0.04 2.09 2.49 1ua0A1 GLU 741 HB3 -0.02 -0.08 0.01 -0.04 1.99 1.87 1ua0A1 GLU 741 HG2 0.04 -0.08 0.02 -0.04 2.34 2.28 1ua0A1 GLU 741 HG3 0.08 0.23 0.03 -0.04 2.34 2.63 1ua0A1 SER 742 H -0.15 0.43 -0.10 -0.55 8.46 8.10 1ua0A1 SER 742 HA -0.32 0.06 0.57 -0.75 4.49 4.04 1ua0A1 SER 742 HB2 -0.66 0.07 0.10 -0.04 3.95 3.42 1ua0A1 SER 742 HB3 -0.85 -0.12 0.06 -0.04 3.93 2.97 1ua0A1 PHE 743 H -0.11 0.46 -0.27 -0.55 8.34 7.86 1ua0A1 PHE 743 HA -0.09 0.04 0.88 -0.75 4.62 4.70 1ua0A1 PHE 743 HB2 -0.38 0.11 0.12 -0.04 3.15 2.95 1ua0A1 PHE 743 HB3 -0.07 -0.19 0.14 -0.04 3.06 2.90 1ua0A1 PHE 743 HD2 -0.89 -0.03 -0.01 -0.04 7.28 6.31 1ua0A1 PHE 743 HE2 -0.28 -0.01 -0.16 -0.04 7.38 6.88 1ua0A1 PHE 743 HZ -0.18 -0.01 -0.15 -0.04 7.32 6.94 1ua0A1 PRO 744 HA 0.10 0.18 0.52 -0.51 4.44 4.74 1ua0A1 PRO 744 HB2 0.03 0.01 0.05 -0.04 2.28 2.32 1ua0A1 PRO 744 HB3 0.02 0.15 0.15 -0.04 2.02 2.30 1ua0A1 PRO 744 HG2 0.02 -0.13 0.11 -0.04 2.03 1.99 1ua0A1 PRO 744 HG3 -0.01 0.10 0.08 -0.04 2.03 2.15 1ua0A1 PRO 744 HD2 -0.05 0.05 -0.01 -0.04 3.68 3.63 1ua0A1 PRO 744 HD3 -0.05 0.44 -0.27 -0.04 3.65 3.73 1ua0A1 GLY 745 H 0.10 0.03 -0.19 -0.55 8.43 7.82 1ua0A1 GLY 745 HA2 0.07 0.16 0.47 -0.51 4.01 4.20 1ua0A1 GLY 745 HA3 0.08 0.05 0.20 -0.51 4.01 3.83 1ua0A1 VAL 746 H 0.22 0.15 -0.21 -0.55 8.24 7.85 1ua0A1 VAL 746 HA 0.22 0.08 0.45 -0.75 4.13 4.13 1ua0A1 VAL 746 HB 0.47 0.19 0.10 -0.04 2.12 2.83 1ua0A1 VAL 746 HG13 0.40 0.00 -0.09 -0.04 0.97 1.25 1ua0A1 VAL 746 HG23 0.12 -0.03 -0.01 -0.04 0.95 0.99 1ua0A1 LYS 747 H 0.23 0.33 -0.15 -0.55 8.42 8.28 1ua0A1 LYS 747 HA -0.46 0.03 0.44 -0.75 4.32 3.58 1ua0A1 LYS 747 HB2 -0.02 0.03 0.15 -0.04 1.87 1.99 1ua0A1 LYS 747 HB3 -0.05 0.12 0.18 -0.04 1.79 2.01 1ua0A1 LYS 747 HG2 -0.37 -0.04 -0.09 -0.04 1.46 0.92 1ua0A1 LYS 747 HG3 -1.18 -0.02 0.04 -0.04 1.46 0.25 1ua0A1 LYS 747 HD2 -0.04 0.03 -0.02 -0.04 1.69 1.63 1ua0A1 LYS 747 HD3 -0.08 0.02 -0.01 -0.04 1.68 1.56 1ua0A1 LYS 747 HE2 -0.15 -0.02 -0.03 -0.04 2.99 2.74 1ua0A1 LYS 747 HE3 -0.15 -0.01 -0.02 -0.04 2.99 2.76 1ua0A1 ARG 748 H 0.03 0.56 -0.07 -0.55 8.46 8.43 1ua0A1 ARG 748 HA -0.04 -0.02 0.41 -0.75 4.34 3.94 1ua0A1 ARG 748 HB2 0.01 0.01 0.18 -0.04 1.90 2.06 1ua0A1 ARG 748 HB3 0.05 0.17 0.23 -0.04 1.80 2.21 1ua0A1 ARG 748 HG2 0.03 0.03 -0.13 -0.04 1.67 1.56 1ua0A1 ARG 748 HG3 -0.00 -0.07 0.07 -0.04 1.67 1.63 1ua0A1 ARG 748 HD2 0.01 -0.04 0.04 -0.04 3.22 3.19 1ua0A1 ARG 748 HD3 0.02 0.06 0.04 -0.04 3.22 3.31 1ua0A1 TYR 749 H 0.17 0.53 -0.16 -0.55 8.29 8.29 1ua0A1 TYR 749 HA -0.00 0.02 0.43 -0.75 4.56 4.25 1ua0A1 TYR 749 HB2 0.02 0.05 0.15 -0.04 3.06 3.23 1ua0A1 TYR 749 HB3 0.05 0.05 0.22 -0.04 2.98 3.26 1ua0A1 TYR 749 HD2 0.03 0.03 -0.03 -0.04 7.15 7.14 1ua0A1 TYR 749 HE2 0.02 0.05 0.01 -0.04 6.85 6.90 1ua0A1 MET 750 H 0.06 0.55 -0.10 -0.55 8.47 8.44 1ua0A1 MET 750 HA -0.31 0.02 0.42 -0.75 4.52 3.90 1ua0A1 MET 750 HB2 -0.10 0.10 0.19 -0.04 2.15 2.30 1ua0A1 MET 750 HB3 -0.03 -0.04 0.05 -0.04 2.03 1.96 1ua0A1 MET 750 HG2 0.27 0.28 0.13 -0.04 2.63 3.27 1ua0A1 MET 750 HG3 0.27 -0.09 0.04 -0.04 2.56 2.75 1ua0A1 MET 750 HE3 0.30 0.03 -0.03 -0.04 2.10 2.36 1ua0A1 GLU 751 H -0.13 0.51 -0.14 -0.55 8.60 8.30 1ua0A1 GLU 751 HA -0.10 0.02 0.53 -0.75 4.29 3.98 1ua0A1 GLU 751 HB2 -0.08 0.09 0.16 -0.04 2.09 2.23 1ua0A1 GLU 751 HB3 -0.07 -0.07 0.05 -0.04 1.99 1.86 1ua0A1 GLU 751 HG2 -0.12 -0.06 0.03 -0.04 2.34 2.15 1ua0A1 GLU 751 HG3 -0.17 0.28 0.10 -0.04 2.34 2.50 1ua0A1 ASN 752 H -0.11 0.78 0.06 -0.55 8.53 8.72 1ua0A1 ASN 752 HA -0.07 -0.03 0.46 -0.75 4.76 4.37 1ua0A1 ASN 752 HB2 -0.07 0.10 0.21 -0.04 2.88 3.08 1ua0A1 ASN 752 HB3 -0.05 -0.04 0.02 -0.04 2.79 2.67 1ua0A1 ASN 752 HD21 -0.00 -0.06 0.00 -0.04 7.03 6.93 1ua0A1 ASN 752 HD22 0.01 0.03 -0.02 -0.04 7.74 7.71 1ua0A1 ILE 753 H -0.34 0.90 0.02 -0.55 8.25 8.28 1ua0A1 ILE 753 HA -0.16 -0.00 0.41 -0.75 4.18 3.67 1ua0A1 ILE 753 HB -0.85 0.05 0.12 -0.04 1.89 1.17 1ua0A1 ILE 753 HG12 -0.11 0.23 0.03 -0.04 1.49 1.60 1ua0A1 ILE 753 HG13 -0.12 -0.10 -0.06 -0.04 1.21 0.89 1ua0A1 ILE 753 HG23 -0.39 0.02 -0.09 -0.04 0.93 0.43 1ua0A1 ILE 753 HD13 0.01 -0.04 0.10 -0.04 0.88 0.91 1ua0A1 VAL 754 H -0.16 0.40 -0.30 -0.55 8.24 7.63 1ua0A1 VAL 754 HA -0.08 0.02 0.46 -0.75 4.13 3.78 1ua0A1 VAL 754 HB -0.08 0.14 0.20 -0.04 2.12 2.34 1ua0A1 VAL 754 HG13 -0.04 -0.03 -0.08 -0.04 0.97 0.78 1ua0A1 VAL 754 HG23 -0.08 0.03 0.11 -0.04 0.95 0.96 1ua0A1 GLN 755 H -0.08 0.51 -0.08 -0.55 8.47 8.28 1ua0A1 GLN 755 HA -0.04 0.00 0.47 -0.75 4.36 4.03 1ua0A1 GLN 755 HB2 -0.04 -0.01 0.14 -0.04 2.15 2.20 1ua0A1 GLN 755 HB3 -0.06 0.15 0.23 -0.04 2.02 2.30 1ua0A1 GLN 755 HG2 -0.04 0.00 -0.23 -0.04 2.40 2.09 1ua0A1 GLN 755 HG3 -0.03 -0.05 0.05 -0.04 2.39 2.32 1ua0A1 GLN 755 HE21 -0.02 -0.03 -0.00 -0.04 6.97 6.88 1ua0A1 GLN 755 HE22 -0.02 -0.02 0.01 -0.04 7.69 7.62 1ua0A1 GLU 756 H -0.08 0.65 -0.13 -0.55 8.60 8.49 1ua0A1 GLU 756 HA -0.08 -0.02 0.51 -0.75 4.29 3.94 1ua0A1 GLU 756 HB2 -0.07 -0.01 0.12 -0.04 2.09 2.08 1ua0A1 GLU 756 HB3 -0.10 0.12 0.19 -0.04 1.99 2.17 1ua0A1 GLU 756 HG2 -0.17 0.09 -0.11 -0.04 2.34 2.10 1ua0A1 GLU 756 HG3 -0.12 -0.07 0.09 -0.04 2.34 2.20 1ua0A1 ALA 757 H -0.09 0.49 -0.20 -0.55 8.40 8.05 1ua0A1 ALA 757 HA -0.12 0.15 0.36 -0.75 4.34 3.97 1ua0A1 ALA 757 HB3 -0.05 0.03 0.06 -0.04 1.41 1.41 1ua0A1 LYS 758 H -0.05 0.42 -0.23 -0.55 8.42 8.01 1ua0A1 LYS 758 HA -0.00 0.01 0.41 -0.75 4.32 3.99 1ua0A1 LYS 758 HB2 -0.01 0.01 0.06 -0.04 1.87 1.89 1ua0A1 LYS 758 HB3 -0.02 0.09 0.17 -0.04 1.79 1.99 1ua0A1 LYS 758 HG2 -0.00 0.02 -0.25 -0.04 1.46 1.18 1ua0A1 LYS 758 HG3 0.01 -0.05 -0.03 -0.04 1.46 1.34 1ua0A1 LYS 758 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 1ua0A1 LYS 758 HD3 0.00 -0.05 -0.03 -0.04 1.68 1.55 1ua0A1 LYS 758 HE2 0.01 0.01 -0.05 -0.04 2.99 2.92 1ua0A1 LYS 758 HE3 0.00 0.05 -0.02 -0.04 2.99 2.97 1ua0A1 GLN 759 H -0.05 0.52 -0.06 -0.55 8.47 8.34 1ua0A1 GLN 759 HA -0.01 -0.00 0.41 -0.75 4.36 4.00 1ua0A1 GLN 759 HB2 -0.03 -0.01 0.13 -0.04 2.15 2.20 1ua0A1 GLN 759 HB3 -0.06 0.02 0.22 -0.04 2.02 2.16 1ua0A1 GLN 759 HG2 -0.02 -0.02 0.00 -0.04 2.40 2.33 1ua0A1 GLN 759 HG3 -0.02 -0.07 0.01 -0.04 2.39 2.27 1ua0A1 GLN 759 HE21 -0.02 -0.02 -0.09 -0.04 6.97 6.79 1ua0A1 GLN 759 HE22 -0.01 -0.01 -0.21 -0.04 7.69 7.42 1ua0A1 LYS 760 H -0.12 0.66 0.08 -0.55 8.42 8.48 1ua0A1 LYS 760 HA -0.03 0.08 0.66 -0.75 4.32 4.28 1ua0A1 LYS 760 HB2 -0.49 0.19 0.18 -0.04 1.87 1.70 1ua0A1 LYS 760 HB3 -0.59 -0.05 0.07 -0.04 1.79 1.17 1ua0A1 LYS 760 HG2 -0.09 -0.04 0.01 -0.04 1.46 1.30 1ua0A1 LYS 760 HG3 -0.15 -0.00 0.10 -0.04 1.46 1.36 1ua0A1 LYS 760 HD2 -0.29 0.04 0.02 -0.04 1.69 1.42 1ua0A1 LYS 760 HD3 -0.19 -0.01 0.00 -0.04 1.68 1.44 1ua0A1 LYS 760 HE2 -0.04 -0.03 0.01 -0.04 2.99 2.89 1ua0A1 LYS 760 HE3 -0.07 -0.02 0.02 -0.04 2.99 2.87 1ua0A1 GLY 761 H -0.06 0.44 -0.18 -0.55 8.43 8.09 1ua0A1 GLY 761 HA2 0.09 0.05 0.33 -0.51 4.01 3.97 1ua0A1 GLY 761 HA3 0.22 0.09 0.73 -0.51 4.01 4.53 1ua0A1 TYR 762 H -0.34 0.24 -0.06 -0.55 8.29 7.59 1ua0A1 TYR 762 HA -0.06 0.06 0.78 -0.75 4.56 4.59 1ua0A1 TYR 762 HB2 -0.40 -0.02 -0.13 -0.04 3.06 2.47 1ua0A1 TYR 762 HB3 -0.54 -0.03 -0.24 -0.04 2.98 2.13 1ua0A1 TYR 762 HD2 -0.05 0.07 -0.35 -0.04 7.15 6.78 1ua0A1 TYR 762 HE2 -0.00 0.04 -0.09 -0.04 6.85 6.75 1ua0A1 VAL 763 H 0.04 0.42 0.32 -0.55 8.24 8.47 1ua0A1 VAL 763 HA -0.10 0.18 0.88 -0.75 4.13 4.34 1ua0A1 VAL 763 HB 0.01 0.04 0.15 -0.04 2.12 2.28 1ua0A1 VAL 763 HG13 -0.05 0.00 -0.04 -0.04 0.97 0.85 1ua0A1 VAL 763 HG23 0.02 0.02 -0.02 -0.04 0.95 0.92 1ua0A1 THR 764 H 0.03 0.19 0.19 -0.55 8.28 8.14 1ua0A1 THR 764 HA 0.06 0.37 1.12 -0.75 4.39 5.19 1ua0A1 THR 764 HB 0.12 0.03 0.07 -0.04 4.32 4.50 1ua0A1 THR 764 HG23 0.23 -0.00 -0.27 -0.04 1.22 1.14 1ua0A1 THR 765 H 0.03 0.43 0.20 -0.55 8.28 8.40 1ua0A1 THR 765 HA 0.02 0.24 0.89 -0.75 4.39 4.79 1ua0A1 THR 765 HB -0.02 -0.09 -0.04 -0.04 4.32 4.13 1ua0A1 THR 765 HG23 0.01 0.08 -0.20 -0.04 1.22 1.07 1ua0A1 LEU 766 H -0.04 0.15 0.20 -0.55 8.37 8.14 1ua0A1 LEU 766 HA -0.06 0.12 0.39 -0.75 4.35 4.05 1ua0A1 LEU 766 HB2 -0.07 0.02 0.20 -0.04 1.64 1.75 1ua0A1 LEU 766 HB3 -0.09 -0.06 0.18 -0.04 1.64 1.63 1ua0A1 LEU 766 HG -0.11 0.03 -0.15 -0.04 1.64 1.37 1ua0A1 LEU 766 HD13 -0.05 0.01 0.05 -0.04 0.93 0.91 1ua0A1 LEU 766 HD23 -0.14 -0.00 -0.03 -0.04 0.89 0.67 1ua0A1 LEU 767 H -0.11 0.02 -0.16 -0.55 8.37 7.58 1ua0A1 LEU 767 HA -0.35 0.27 0.82 -0.75 4.35 4.34 1ua0A1 LEU 767 HB2 -0.06 -0.05 0.08 -0.04 1.64 1.57 1ua0A1 LEU 767 HB3 -0.05 0.01 0.17 -0.04 1.64 1.72 1ua0A1 LEU 767 HG -0.08 -0.10 -0.07 -0.04 1.64 1.35 1ua0A1 LEU 767 HD13 -0.03 0.01 -0.03 -0.04 0.93 0.83 1ua0A1 LEU 767 HD23 -0.10 0.05 -0.13 -0.04 0.89 0.67 1ua0A1 HIS 768 H -0.21 0.54 -0.48 -0.55 8.41 7.71 1ua0A1 HIS 768 HA 0.02 0.10 0.30 -0.75 4.63 4.29 1ua0A1 HIS 768 HB2 0.00 0.10 0.25 -0.04 3.26 3.57 1ua0A1 HIS 768 HB3 0.01 0.09 0.18 -0.04 3.20 3.43 1ua0A1 HIS 768 HD2 0.01 -0.07 -0.04 -0.04 6.97 6.82 1ua0A1 HIS 768 HE1 0.02 -0.05 0.03 -0.04 7.75 7.71 1ua0A1 ARG 769 H 0.00 -0.13 -0.15 -0.55 8.46 7.63 1ua0A1 ARG 769 HA -0.01 0.14 0.52 -0.75 4.34 4.23 1ua0A1 ARG 769 HB2 -0.01 -0.05 0.00 -0.04 1.90 1.81 1ua0A1 ARG 769 HB3 -0.01 -0.11 -0.03 -0.04 1.80 1.61 1ua0A1 ARG 769 HG2 -0.08 0.15 -0.07 -0.04 1.67 1.63 1ua0A1 ARG 769 HG3 -0.07 0.01 0.03 -0.04 1.67 1.59 1ua0A1 ARG 769 HD2 -0.01 0.08 -0.20 -0.04 3.22 3.05 1ua0A1 ARG 769 HD3 -0.04 -0.06 -0.28 -0.04 3.22 2.79 1ua0A1 ARG 770 H -0.09 0.28 0.23 -0.55 8.46 8.33 1ua0A1 ARG 770 HA -0.02 0.28 1.00 -0.75 4.34 4.84 1ua0A1 ARG 770 HB2 -0.25 -0.05 0.04 -0.04 1.90 1.60 1ua0A1 ARG 770 HB3 -0.11 0.05 -0.18 -0.04 1.80 1.53 1ua0A1 ARG 770 HG2 -0.18 0.05 0.05 -0.04 1.67 1.54 1ua0A1 ARG 770 HG3 -0.32 -0.02 -0.10 -0.04 1.67 1.19 1ua0A1 ARG 770 HD2 -0.32 0.05 0.02 -0.04 3.22 2.92 1ua0A1 ARG 770 HD3 -1.21 -0.07 -0.08 -0.04 3.22 1.82 1ua0A1 ARG 771 H -0.06 0.46 0.24 -0.55 8.46 8.54 1ua0A1 ARG 771 HA -0.07 0.09 0.82 -0.75 4.34 4.43 1ua0A1 ARG 771 HB2 -0.03 0.12 -0.09 -0.04 1.90 1.86 1ua0A1 ARG 771 HB3 -0.00 -0.07 0.08 -0.04 1.80 1.77 1ua0A1 ARG 771 HG2 0.03 0.09 -0.20 -0.04 1.67 1.55 1ua0A1 ARG 771 HG3 0.01 -0.03 0.11 -0.04 1.67 1.72 1ua0A1 ARG 771 HD2 0.01 0.15 -0.06 -0.04 3.22 3.28 1ua0A1 ARG 771 HD3 0.02 -0.03 -0.08 -0.04 3.22 3.08 1ua0A1 TYR 772 H 0.10 0.10 0.18 -0.55 8.29 8.12 1ua0A1 TYR 772 HA 0.14 0.21 0.79 -0.75 4.56 4.95 1ua0A1 TYR 772 HB2 0.02 -0.11 0.20 -0.04 3.06 3.13 1ua0A1 TYR 772 HB3 0.05 0.03 0.11 -0.04 2.98 3.13 1ua0A1 TYR 772 HD2 0.05 0.02 0.04 -0.04 7.15 7.21 1ua0A1 TYR 772 HE2 -0.10 0.22 0.06 -0.04 6.85 6.99 1ua0A1 LEU 773 H 0.16 0.68 0.25 -0.55 8.37 8.91 1ua0A1 LEU 773 HA 0.08 0.12 0.90 -0.75 4.35 4.69 1ua0A1 LEU 773 HB2 0.04 0.08 0.10 -0.04 1.64 1.81 1ua0A1 LEU 773 HB3 0.04 -0.13 0.11 -0.04 1.64 1.62 1ua0A1 LEU 773 HG 0.04 0.14 -0.35 -0.04 1.64 1.43 1ua0A1 LEU 773 HD13 0.01 0.05 -0.10 -0.04 0.93 0.84 1ua0A1 LEU 773 HD23 0.04 0.03 -0.06 -0.04 0.89 0.85 1ua0A1 PRO 774 HA 0.06 0.18 0.48 -0.51 4.44 4.65 1ua0A1 PRO 774 HB2 0.03 -0.00 0.01 -0.04 2.28 2.28 1ua0A1 PRO 774 HB3 0.04 0.09 0.11 -0.04 2.02 2.22 1ua0A1 PRO 774 HG2 0.04 -0.04 0.03 -0.04 2.03 2.02 1ua0A1 PRO 774 HG3 0.04 0.07 0.03 -0.04 2.03 2.12 1ua0A1 PRO 774 HD2 0.08 0.20 0.00 -0.04 3.68 3.92 1ua0A1 PRO 774 HD3 0.13 0.14 -0.14 -0.04 3.65 3.74 1ua0A1 ASP 775 H 0.04 0.15 -0.29 -0.55 8.40 7.75 1ua0A1 ASP 775 HA 0.04 0.08 0.50 -0.75 4.63 4.49 1ua0A1 ASP 775 HB2 0.04 0.04 0.01 -0.04 2.71 2.76 1ua0A1 ASP 775 HB3 0.05 0.00 -0.01 -0.04 2.70 2.71 1ua0A1 ILE 776 H 0.04 0.48 -0.47 -0.55 8.25 7.74 1ua0A1 ILE 776 HA 0.01 0.03 0.35 -0.75 4.18 3.82 1ua0A1 ILE 776 HB 0.02 0.22 0.08 -0.04 1.89 2.16 1ua0A1 ILE 776 HG12 -0.01 0.03 -0.09 -0.04 1.49 1.38 1ua0A1 ILE 776 HG13 -0.01 -0.03 0.05 -0.04 1.21 1.19 1ua0A1 ILE 776 HG23 0.02 -0.01 -0.26 -0.04 0.93 0.64 1ua0A1 ILE 776 HD13 -0.02 -0.02 -0.14 -0.04 0.88 0.67 1ua0A1 THR 777 H 0.03 0.23 -0.42 -0.55 8.28 7.57 1ua0A1 THR 777 HA 0.03 0.24 0.89 -0.75 4.39 4.80 1ua0A1 THR 777 HB 0.03 -0.05 0.14 -0.04 4.32 4.39 1ua0A1 THR 777 HG23 0.02 0.01 -0.08 -0.04 1.22 1.13 1ua0A1 SER 778 H 0.04 0.45 -0.27 -0.55 8.46 8.13 1ua0A1 SER 778 HA 0.05 0.03 0.44 -0.75 4.49 4.26 1ua0A1 SER 778 HB2 0.05 0.00 0.12 -0.04 3.95 4.09 1ua0A1 SER 778 HB3 0.06 0.17 0.09 -0.04 3.93 4.21 1ua0A1 ARG 779 H 0.05 0.12 0.16 -0.55 8.46 8.24 1ua0A1 ARG 779 HA 0.07 0.23 0.58 -0.75 4.34 4.48 1ua0A1 ARG 779 HB2 0.04 -0.03 0.12 -0.04 1.90 1.99 1ua0A1 ARG 779 HB3 0.05 -0.03 0.16 -0.04 1.80 1.93 1ua0A1 ARG 779 HG2 0.03 -0.03 0.04 -0.04 1.67 1.68 1ua0A1 ARG 779 HG3 0.04 0.03 0.03 -0.04 1.67 1.73 1ua0A1 ARG 779 HD2 0.03 0.04 -0.01 -0.04 3.22 3.24 1ua0A1 ARG 779 HD3 0.04 0.07 -0.13 -0.04 3.22 3.15 1ua0A1 ASN 780 H 0.09 0.06 -0.46 -0.55 8.53 7.67 1ua0A1 ASN 780 HA 0.12 0.16 0.81 -0.75 4.76 5.10 1ua0A1 ASN 780 HB2 0.08 0.07 0.03 -0.04 2.88 3.02 1ua0A1 ASN 780 HB3 0.10 -0.02 0.11 -0.04 2.79 2.93 1ua0A1 ASN 780 HD21 0.09 0.02 0.00 -0.04 7.03 7.10 1ua0A1 ASN 780 HD22 0.08 0.07 0.01 -0.04 7.74 7.85 1ua0A1 PHE 781 H 0.26 0.23 0.09 -0.55 8.34 8.37 1ua0A1 PHE 781 HA 0.19 0.14 0.29 -0.75 4.62 4.48 1ua0A1 PHE 781 HB2 -0.04 0.07 0.16 -0.04 3.15 3.30 1ua0A1 PHE 781 HB3 0.01 -0.17 0.17 -0.04 3.06 3.03 1ua0A1 PHE 781 HD2 -0.17 -0.01 -0.02 -0.04 7.28 7.04 1ua0A1 PHE 781 HE2 -0.43 0.03 -0.05 -0.04 7.38 6.89 1ua0A1 PHE 781 HZ -0.61 0.10 -0.08 -0.04 7.32 6.69 1ua0A1 ASN 782 H 0.33 0.10 -0.04 -0.55 8.53 8.38 1ua0A1 ASN 782 HA 0.16 0.11 0.33 -0.75 4.76 4.61 1ua0A1 ASN 782 HB2 0.18 -0.06 0.06 -0.04 2.88 3.01 1ua0A1 ASN 782 HB3 0.16 0.05 -0.01 -0.04 2.79 2.95 1ua0A1 ASN 782 HD21 0.15 0.04 0.03 -0.04 7.03 7.20 1ua0A1 ASN 782 HD22 0.14 -0.01 0.02 -0.04 7.74 7.85 1ua0A1 VAL 783 H 0.17 0.04 -0.27 -0.55 8.24 7.63 1ua0A1 VAL 783 HA 0.29 0.03 0.42 -0.75 4.13 4.12 1ua0A1 VAL 783 HB 0.11 0.04 0.10 -0.04 2.12 2.32 1ua0A1 VAL 783 HG13 0.07 0.02 -0.06 -0.04 0.97 0.96 1ua0A1 VAL 783 HG23 0.11 -0.01 0.02 -0.04 0.95 1.03 1ua0A1 ARG 784 H 0.10 0.67 -0.07 -0.55 8.46 8.61 1ua0A1 ARG 784 HA 0.03 0.20 0.44 -0.75 4.34 4.26 1ua0A1 ARG 784 HB2 0.08 0.08 0.03 -0.04 1.90 2.06 1ua0A1 ARG 784 HB3 0.10 0.02 0.06 -0.04 1.80 1.93 1ua0A1 ARG 784 HG2 -0.00 -0.13 -0.15 -0.04 1.67 1.34 1ua0A1 ARG 784 HG3 0.02 0.07 0.05 -0.04 1.67 1.78 1ua0A1 ARG 784 HD2 0.05 0.06 0.00 -0.04 3.22 3.30 1ua0A1 ARG 784 HD3 0.07 0.26 -0.10 -0.04 3.22 3.41 1ua0A1 SER 785 H -0.23 0.55 -0.14 -0.55 8.46 8.09 1ua0A1 SER 785 HA -0.66 -0.02 0.38 -0.75 4.49 3.44 1ua0A1 SER 785 HB2 -1.65 0.07 0.05 -0.04 3.95 2.38 1ua0A1 SER 785 HB3 -0.78 0.05 0.04 -0.04 3.93 3.19 1ua0A1 PHE 786 H -0.09 0.44 -0.14 -0.55 8.34 7.99 1ua0A1 PHE 786 HA -0.11 0.02 0.41 -0.75 4.62 4.19 1ua0A1 PHE 786 HB2 -0.05 0.19 0.18 -0.04 3.15 3.43 1ua0A1 PHE 786 HB3 -0.04 -0.03 -0.03 -0.04 3.06 2.92 1ua0A1 PHE 786 HD2 -0.04 0.02 0.01 -0.04 7.28 7.24 1ua0A1 PHE 786 HE2 -0.01 -0.05 -0.03 -0.04 7.38 7.25 1ua0A1 PHE 786 HZ -0.00 -0.04 -0.02 -0.04 7.32 7.22 1ua0A1 ALA 787 H 0.07 0.40 -0.25 -0.55 8.40 8.08 1ua0A1 ALA 787 HA 0.04 -0.02 0.35 -0.75 4.34 3.97 1ua0A1 ALA 787 HB3 0.03 0.05 -0.08 -0.04 1.41 1.37 1ua0A1 GLU 788 H -0.08 0.48 -0.20 -0.55 8.60 8.25 1ua0A1 GLU 788 HA -0.05 0.04 0.47 -0.75 4.29 4.00 1ua0A1 GLU 788 HB2 -0.17 0.07 0.15 -0.04 2.09 2.09 1ua0A1 GLU 788 HB3 -0.08 -0.04 0.05 -0.04 1.99 1.87 1ua0A1 GLU 788 HG2 -0.05 -0.00 0.05 -0.04 2.34 2.29 1ua0A1 GLU 788 HG3 -0.10 0.41 0.06 -0.04 2.34 2.66 1ua0A1 ARG 789 H -0.08 0.57 -0.05 -0.55 8.46 8.35 1ua0A1 ARG 789 HA -0.01 -0.03 0.49 -0.75 4.34 4.03 1ua0A1 ARG 789 HB2 -0.01 0.03 0.21 -0.04 1.90 2.09 1ua0A1 ARG 789 HB3 0.01 0.27 0.24 -0.04 1.80 2.28 1ua0A1 ARG 789 HG2 -0.08 -0.10 -0.07 -0.04 1.67 1.38 1ua0A1 ARG 789 HG3 -0.19 0.15 0.05 -0.04 1.67 1.63 1ua0A1 ARG 789 HD2 -0.03 0.13 0.04 -0.04 3.22 3.33 1ua0A1 ARG 789 HD3 -0.13 -0.11 0.03 -0.04 3.22 2.97 1ua0A1 MET 790 H 0.02 0.54 -0.16 -0.55 8.47 8.33 1ua0A1 MET 790 HA 0.04 -0.05 0.40 -0.75 4.52 4.15 1ua0A1 MET 790 HB2 0.03 0.16 0.15 -0.04 2.15 2.45 1ua0A1 MET 790 HB3 0.03 -0.05 -0.01 -0.04 2.03 1.96 1ua0A1 MET 790 HG2 0.04 -0.09 0.01 -0.04 2.63 2.55 1ua0A1 MET 790 HG3 0.08 0.25 0.05 -0.04 2.56 2.89 1ua0A1 MET 790 HE3 -0.02 -0.03 -0.05 -0.04 2.10 1.97 1ua0A1 ALA 791 H -0.00 0.49 -0.20 -0.55 8.40 8.14 1ua0A1 ALA 791 HA -0.00 -0.00 0.41 -0.75 4.34 3.99 1ua0A1 ALA 791 HB3 -0.04 0.04 0.05 -0.04 1.41 1.41 1ua0A1 MET 792 H -0.00 0.42 -0.24 -0.55 8.47 8.10 1ua0A1 MET 792 HA -0.02 0.03 0.48 -0.75 4.52 4.26 1ua0A1 MET 792 HB2 0.05 0.10 0.15 -0.04 2.15 2.41 1ua0A1 MET 792 HB3 0.11 -0.05 0.04 -0.04 2.03 2.08 1ua0A1 MET 792 HG2 -0.11 -0.02 0.08 -0.04 2.63 2.54 1ua0A1 MET 792 HG3 -0.05 0.23 0.10 -0.04 2.56 2.79 1ua0A1 MET 792 HE3 -0.03 0.02 -0.41 -0.04 2.10 1.65 1ua0A1 ASN 793 H 0.07 0.64 -0.02 -0.55 8.53 8.67 1ua0A1 ASN 793 HA 0.13 0.12 0.64 -0.75 4.76 4.89 1ua0A1 ASN 793 HB2 0.13 0.16 0.09 -0.04 2.88 3.22 1ua0A1 ASN 793 HB3 0.07 0.03 0.12 -0.04 2.79 2.97 1ua0A1 ASN 793 HD21 0.17 -0.18 -0.04 -0.04 7.03 6.94 1ua0A1 ASN 793 HD22 0.22 0.46 -0.03 -0.04 7.74 8.35 1ua0A1 THR 794 H 0.06 0.73 0.02 -0.55 8.28 8.53 1ua0A1 THR 794 HA 0.04 -0.15 0.35 -0.75 4.39 3.88 1ua0A1 THR 794 HB 0.03 0.19 0.08 -0.04 4.32 4.58 1ua0A1 THR 794 HG23 0.02 -0.03 -0.19 -0.04 1.22 0.98 1ua0A1 PRO 795 HA 0.05 0.02 0.36 -0.51 4.44 4.35 1ua0A1 PRO 795 HB2 0.19 0.02 -0.00 -0.04 2.28 2.45 1ua0A1 PRO 795 HB3 0.11 0.10 0.16 -0.04 2.02 2.34 1ua0A1 PRO 795 HG2 0.15 0.11 0.10 -0.04 2.03 2.35 1ua0A1 PRO 795 HG3 0.07 -0.03 0.02 -0.04 2.03 2.06 1ua0A1 PRO 795 HD2 0.14 0.25 -0.41 -0.04 3.68 3.62 1ua0A1 PRO 795 HD3 0.06 0.12 0.00 -0.04 3.65 3.79 1ua0A1 ILE 796 H 0.08 0.41 -0.42 -0.55 8.25 7.77 1ua0A1 ILE 796 HA -0.01 0.04 0.56 -0.75 4.18 4.01 1ua0A1 ILE 796 HB 0.07 0.19 0.27 -0.04 1.89 2.38 1ua0A1 ILE 796 HG12 -0.07 -0.11 -0.00 -0.04 1.49 1.27 1ua0A1 ILE 796 HG13 0.07 0.13 0.06 -0.04 1.21 1.43 1ua0A1 ILE 796 HG23 0.02 -0.03 -0.04 -0.04 0.93 0.83 1ua0A1 ILE 796 HD13 0.07 0.01 0.05 -0.04 0.88 0.98 1ua0A1 GLN 797 H 0.05 0.66 0.16 -0.55 8.47 8.79 1ua0A1 GLN 797 HA 0.03 -0.04 0.40 -0.75 4.36 3.99 1ua0A1 GLN 797 HB2 0.06 0.04 0.08 -0.04 2.15 2.28 1ua0A1 GLN 797 HB3 0.03 0.06 0.05 -0.04 2.02 2.12 1ua0A1 GLN 797 HG2 0.01 -0.02 -0.19 -0.04 2.40 2.17 1ua0A1 GLN 797 HG3 0.02 -0.05 0.00 -0.04 2.39 2.32 1ua0A1 GLN 797 HE21 -0.04 -0.01 -0.04 -0.04 6.97 6.83 1ua0A1 GLN 797 HE22 0.03 0.02 -0.03 -0.04 7.69 7.67 1ua0A1 GLY 798 H 0.02 0.68 -0.07 -0.55 8.43 8.52 1ua0A1 GLY 798 HA2 0.02 0.15 0.43 -0.51 4.01 4.10 1ua0A1 GLY 798 HA3 0.01 0.18 0.32 -0.51 4.01 4.01 1ua0A1 SER 799 H -0.01 0.48 -0.31 -0.55 8.46 8.07 1ua0A1 SER 799 HA -0.04 -0.11 0.57 -0.75 4.49 4.16 1ua0A1 SER 799 HB2 -0.04 0.22 0.29 -0.04 3.95 4.38 1ua0A1 SER 799 HB3 -0.07 -0.06 0.13 -0.04 3.93 3.89 1ua0A1 ALA 800 H -0.04 0.53 -0.23 -0.55 8.40 8.12 1ua0A1 ALA 800 HA -0.14 -0.00 0.42 -0.75 4.34 3.86 1ua0A1 ALA 800 HB3 -0.05 0.03 0.06 -0.04 1.41 1.41 1ua0A1 ALA 801 H -0.01 0.44 -0.29 -0.55 8.40 8.01 1ua0A1 ALA 801 HA 0.03 0.00 0.44 -0.75 4.34 4.06 1ua0A1 ALA 801 HB3 0.04 0.07 -0.06 -0.04 1.41 1.42 1ua0A1 ASP 802 H -0.02 0.47 -0.13 -0.55 8.40 8.17 1ua0A1 ASP 802 HA -0.00 0.03 0.39 -0.75 4.63 4.30 1ua0A1 ASP 802 HB2 -0.05 0.15 0.22 -0.04 2.71 2.98 1ua0A1 ASP 802 HB3 -0.04 -0.02 0.02 -0.04 2.70 2.61 1ua0A1 ILE 803 H -0.07 0.52 -0.18 -0.55 8.25 7.97 1ua0A1 ILE 803 HA -0.05 0.05 0.38 -0.75 4.18 3.80 1ua0A1 ILE 803 HB -0.21 0.08 0.17 -0.04 1.89 1.90 1ua0A1 ILE 803 HG12 -0.12 -0.03 -0.03 -0.04 1.49 1.27 1ua0A1 ILE 803 HG13 -0.12 0.19 0.09 -0.04 1.21 1.33 1ua0A1 ILE 803 HG23 -0.17 -0.02 -0.14 -0.04 0.93 0.57 1ua0A1 ILE 803 HD13 -0.20 -0.02 -0.06 -0.04 0.88 0.55 1ua0A1 ILE 804 H -0.04 0.53 -0.03 -0.55 8.25 8.17 1ua0A1 ILE 804 HA 0.19 0.03 0.38 -0.75 4.18 4.03 1ua0A1 ILE 804 HB 0.15 0.03 0.11 -0.04 1.89 2.13 1ua0A1 ILE 804 HG12 0.08 -0.03 -0.18 -0.04 1.49 1.32 1ua0A1 ILE 804 HG13 0.20 -0.02 -0.04 -0.04 1.21 1.32 1ua0A1 ILE 804 HG23 0.05 0.06 0.03 -0.04 0.93 1.04 1ua0A1 ILE 804 HD13 0.17 -0.01 -0.39 -0.04 0.88 0.61 1ua0A1 LYS 805 H 0.01 0.52 -0.32 -0.55 8.42 8.08 1ua0A1 LYS 805 HA -0.00 -0.03 0.44 -0.75 4.32 3.97 1ua0A1 LYS 805 HB2 0.01 0.18 0.18 -0.04 1.87 2.19 1ua0A1 LYS 805 HB3 0.00 -0.05 -0.03 -0.04 1.79 1.67 1ua0A1 LYS 805 HG2 -0.00 -0.11 0.02 -0.04 1.46 1.33 1ua0A1 LYS 805 HG3 0.02 0.06 0.06 -0.04 1.46 1.55 1ua0A1 LYS 805 HD2 0.03 0.04 -0.10 -0.04 1.69 1.62 1ua0A1 LYS 805 HD3 0.03 -0.07 -0.04 -0.04 1.68 1.56 1ua0A1 LYS 805 HE2 0.03 -0.12 -0.03 -0.04 2.99 2.82 1ua0A1 LYS 805 HE3 0.05 -0.03 0.01 -0.04 2.99 2.99 1ua0A1 LYS 806 H 0.00 0.55 -0.09 -0.55 8.42 8.33 1ua0A1 LYS 806 HA -0.00 0.03 0.51 -0.75 4.32 4.11 1ua0A1 LYS 806 HB2 -0.01 0.00 0.12 -0.04 1.87 1.94 1ua0A1 LYS 806 HB3 -0.00 0.11 0.13 -0.04 1.79 1.98 1ua0A1 LYS 806 HG2 -0.00 -0.01 -0.10 -0.04 1.46 1.31 1ua0A1 LYS 806 HG3 -0.00 -0.07 0.11 -0.04 1.46 1.46 1ua0A1 LYS 806 HD2 -0.01 -0.08 0.02 -0.04 1.69 1.57 1ua0A1 LYS 806 HD3 -0.02 0.15 0.01 -0.04 1.68 1.78 1ua0A1 LYS 806 HE2 -0.01 -0.08 0.03 -0.04 2.99 2.90 1ua0A1 LYS 806 HE3 -0.01 -0.05 0.05 -0.04 2.99 2.94 1ua0A1 ALA 807 H 0.04 0.51 -0.19 -0.55 8.40 8.22 1ua0A1 ALA 807 HA 0.03 0.08 0.38 -0.75 4.34 4.07 1ua0A1 ALA 807 HB3 0.10 0.04 0.07 -0.04 1.41 1.58 1ua0A1 MET 808 H 0.01 0.47 -0.31 -0.55 8.47 8.09 1ua0A1 MET 808 HA -0.01 -0.02 0.37 -0.75 4.52 4.10 1ua0A1 MET 808 HB2 -0.02 0.20 0.16 -0.04 2.15 2.46 1ua0A1 MET 808 HB3 -0.03 -0.07 -0.01 -0.04 2.03 1.87 1ua0A1 MET 808 HG2 -0.03 -0.08 -0.03 -0.04 2.63 2.46 1ua0A1 MET 808 HG3 0.00 0.25 0.04 -0.04 2.56 2.82 1ua0A1 MET 808 HE3 -0.13 -0.01 -0.10 -0.04 2.10 1.82 1ua0A1 ILE 809 H -0.01 0.44 -0.17 -0.55 8.25 7.96 1ua0A1 ILE 809 HA -0.01 -0.00 0.43 -0.75 4.18 3.84 1ua0A1 ILE 809 HB -0.01 0.13 0.22 -0.04 1.89 2.19 1ua0A1 ILE 809 HG12 -0.01 -0.09 -0.07 -0.04 1.49 1.28 1ua0A1 ILE 809 HG13 -0.01 0.05 0.08 -0.04 1.21 1.29 1ua0A1 ILE 809 HG23 -0.01 0.00 -0.07 -0.04 0.93 0.81 1ua0A1 ILE 809 HD13 -0.01 0.06 0.09 -0.04 0.88 0.99 1ua0A1 ASP 810 H -0.01 0.77 -0.03 -0.55 8.40 8.58 1ua0A1 ASP 810 HA -0.01 -0.00 0.40 -0.75 4.63 4.25 1ua0A1 ASP 810 HB2 -0.00 0.08 0.13 -0.04 2.71 2.88 1ua0A1 ASP 810 HB3 -0.01 -0.06 -0.02 -0.04 2.70 2.57 1ua0A1 LEU 811 H -0.01 0.76 -0.20 -0.55 8.37 8.38 1ua0A1 LEU 811 HA -0.04 -0.03 0.38 -0.75 4.35 3.91 1ua0A1 LEU 811 HB2 -0.03 0.05 0.04 -0.04 1.64 1.67 1ua0A1 LEU 811 HB3 -0.02 0.10 0.14 -0.04 1.64 1.81 1ua0A1 LEU 811 HG -0.04 -0.01 -0.28 -0.04 1.64 1.27 1ua0A1 LEU 811 HD13 -0.08 -0.03 -0.05 -0.04 0.93 0.73 1ua0A1 LEU 811 HD23 -0.03 -0.01 -0.11 -0.04 0.89 0.69 1ua0A1 ASN 812 H -0.02 0.61 -0.12 -0.55 8.53 8.46 1ua0A1 ASN 812 HA -0.02 -0.01 0.43 -0.75 4.76 4.41 1ua0A1 ASN 812 HB2 -0.01 0.17 0.19 -0.04 2.88 3.18 1ua0A1 ASN 812 HB3 -0.01 -0.02 -0.03 -0.04 2.79 2.69 1ua0A1 ASN 812 HD21 0.01 -0.02 0.04 -0.04 7.03 7.02 1ua0A1 ASN 812 HD22 -0.01 0.01 0.02 -0.04 7.74 7.72 1ua0A1 ALA 813 H -0.02 0.48 -0.26 -0.55 8.40 8.05 1ua0A1 ALA 813 HA -0.02 0.01 0.46 -0.75 4.34 4.03 1ua0A1 ALA 813 HB3 -0.02 0.04 0.11 -0.04 1.41 1.50 1ua0A1 ARG 814 H -0.03 0.52 -0.14 -0.55 8.46 8.25 1ua0A1 ARG 814 HA -0.04 0.00 0.46 -0.75 4.34 4.01 1ua0A1 ARG 814 HB2 -0.05 0.12 0.16 -0.04 1.90 2.09 1ua0A1 ARG 814 HB3 -0.06 -0.08 -0.03 -0.04 1.80 1.59 1ua0A1 ARG 814 HG2 -0.03 -0.02 0.01 -0.04 1.67 1.59 1ua0A1 ARG 814 HG3 -0.04 0.04 -0.04 -0.04 1.67 1.59 1ua0A1 ARG 814 HD2 -0.03 0.01 -0.04 -0.04 3.22 3.11 1ua0A1 ARG 814 HD3 -0.05 -0.02 -0.03 -0.04 3.22 3.07 1ua0A1 LEU 815 H -0.05 0.69 -0.02 -0.55 8.37 8.44 1ua0A1 LEU 815 HA -0.08 -0.07 0.36 -0.75 4.35 3.81 1ua0A1 LEU 815 HB2 -0.03 0.09 0.11 -0.04 1.64 1.77 1ua0A1 LEU 815 HB3 -0.05 0.10 -0.02 -0.04 1.64 1.64 1ua0A1 LEU 815 HG -0.07 0.22 -0.01 -0.04 1.64 1.74 1ua0A1 LEU 815 HD13 -0.03 0.04 -0.17 -0.04 0.93 0.72 1ua0A1 LEU 815 HD23 -0.13 -0.04 -0.11 -0.04 0.89 0.57 1ua0A1 LYS 816 H -0.03 0.46 -0.30 -0.55 8.42 8.00 1ua0A1 LYS 816 HA -0.02 0.06 0.48 -0.75 4.32 4.09 1ua0A1 LYS 816 HB2 -0.01 0.03 0.12 -0.04 1.87 1.97 1ua0A1 LYS 816 HB3 -0.02 0.13 0.17 -0.04 1.79 2.02 1ua0A1 LYS 816 HG2 -0.02 -0.01 -0.18 -0.04 1.46 1.21 1ua0A1 LYS 816 HG3 -0.01 -0.03 0.04 -0.04 1.46 1.41 1ua0A1 LYS 816 HD2 -0.02 -0.01 0.00 -0.04 1.69 1.63 1ua0A1 LYS 816 HD3 -0.02 0.02 0.01 -0.04 1.68 1.65 1ua0A1 LYS 816 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 1ua0A1 LYS 816 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1ua0A1 GLU 817 H -0.03 0.51 -0.04 -0.55 8.60 8.49 1ua0A1 GLU 817 HA -0.03 -0.00 0.43 -0.75 4.29 3.94 1ua0A1 GLU 817 HB2 -0.03 0.10 0.19 -0.04 2.09 2.30 1ua0A1 GLU 817 HB3 -0.03 -0.08 0.01 -0.04 1.99 1.85 1ua0A1 GLU 817 HG2 -0.02 -0.07 0.06 -0.04 2.34 2.26 1ua0A1 GLU 817 HG3 -0.03 0.34 0.11 -0.04 2.34 2.73 1ua0A1 GLU 818 H -0.05 0.59 -0.22 -0.55 8.60 8.38 1ua0A1 GLU 818 HA -0.05 0.04 0.50 -0.75 4.29 4.03 1ua0A1 GLU 818 HB2 -0.07 0.05 0.06 -0.04 2.09 2.09 1ua0A1 GLU 818 HB3 -0.08 -0.10 0.06 -0.04 1.99 1.83 1ua0A1 GLU 818 HG2 -0.06 0.17 0.02 -0.04 2.34 2.43 1ua0A1 GLU 818 HG3 -0.08 -0.10 -0.04 -0.04 2.34 2.08 1ua0A1 ARG 819 H -0.04 0.33 -0.59 -0.55 8.46 7.60 1ua0A1 ARG 819 HA -0.03 0.06 0.32 -0.75 4.34 3.94 1ua0A1 ARG 819 HB2 -0.04 0.14 -0.32 -0.04 1.90 1.64 1ua0A1 ARG 819 HB3 -0.03 -0.12 0.24 -0.04 1.80 1.85 1ua0A1 ARG 819 HG2 -0.02 -0.10 -0.01 -0.04 1.67 1.49 1ua0A1 ARG 819 HG3 -0.02 -0.04 0.05 -0.04 1.67 1.62 1ua0A1 ARG 819 HD2 -0.02 0.38 0.01 -0.04 3.22 3.55 1ua0A1 ARG 819 HD3 -0.03 0.08 -0.19 -0.04 3.22 3.05 1ua0A1 LEU 820 H -0.07 0.45 -0.12 -0.55 8.37 8.09 1ua0A1 LEU 820 HA -0.11 0.04 0.63 -0.75 4.35 4.16 1ua0A1 LEU 820 HB2 -0.11 0.09 0.09 -0.04 1.64 1.67 1ua0A1 LEU 820 HB3 -0.17 -0.23 0.05 -0.04 1.64 1.25 1ua0A1 LEU 820 HG -0.11 0.13 -0.13 -0.04 1.64 1.48 1ua0A1 LEU 820 HD13 -0.16 -0.02 -0.07 -0.04 0.93 0.65 1ua0A1 LEU 820 HD23 -0.16 -0.02 0.01 -0.04 0.89 0.68 1ua0A1 GLN 821 H -0.18 0.04 0.19 -0.55 8.47 7.98 1ua0A1 GLN 821 HA 0.01 0.20 0.58 -0.75 4.36 4.39 1ua0A1 GLN 821 HB2 -0.31 -0.11 0.14 -0.04 2.15 1.82 1ua0A1 GLN 821 HB3 0.00 0.01 0.07 -0.04 2.02 2.06 1ua0A1 GLN 821 HG2 0.07 0.07 0.01 -0.04 2.40 2.51 1ua0A1 GLN 821 HG3 -0.04 0.05 0.02 -0.04 2.39 2.38 1ua0A1 GLN 821 HE21 0.29 -0.03 0.00 -0.04 6.97 7.19 1ua0A1 GLN 821 HE22 0.31 0.05 0.01 -0.04 7.69 8.02 1ua0A1 ALA 822 H -0.26 -0.11 -0.10 -0.55 8.40 7.38 1ua0A1 ALA 822 HA -0.42 0.18 0.58 -0.75 4.34 3.92 1ua0A1 ALA 822 HB3 -0.27 -0.03 -0.02 -0.04 1.41 1.04 1ua0A1 HIS 823 H -0.30 0.45 0.37 -0.55 8.41 8.39 1ua0A1 HIS 823 HA -0.01 0.06 0.56 -0.75 4.63 4.49 1ua0A1 HIS 823 HB2 0.04 0.00 0.09 -0.04 3.26 3.36 1ua0A1 HIS 823 HB3 0.04 0.15 -0.06 -0.04 3.20 3.29 1ua0A1 HIS 823 HD2 0.07 0.03 -0.35 -0.04 6.97 6.68 1ua0A1 HIS 823 HE1 0.12 -0.06 -0.03 -0.04 7.75 7.75 1ua0A1 LEU 824 H 0.10 0.12 0.12 -0.55 8.37 8.17 1ua0A1 LEU 824 HA 0.05 0.04 0.54 -0.75 4.35 4.23 1ua0A1 LEU 824 HB2 0.03 0.02 0.08 -0.04 1.64 1.73 1ua0A1 LEU 824 HB3 0.01 0.01 -0.10 -0.04 1.64 1.51 1ua0A1 LEU 824 HG 0.01 -0.03 -0.03 -0.04 1.64 1.55 1ua0A1 LEU 824 HD13 -0.02 0.00 -0.03 -0.04 0.93 0.85 1ua0A1 LEU 824 HD23 -0.00 0.01 -0.08 -0.04 0.89 0.77 1ua0A1 LEU 825 H 0.02 0.59 0.51 -0.55 8.37 8.95 1ua0A1 LEU 825 HA 0.08 0.28 0.95 -0.75 4.35 4.90 1ua0A1 LEU 825 HB2 -0.06 -0.03 0.03 -0.04 1.64 1.53 1ua0A1 LEU 825 HB3 -0.03 -0.03 -0.05 -0.04 1.64 1.49 1ua0A1 LEU 825 HG 0.14 -0.03 -0.13 -0.04 1.64 1.59 1ua0A1 LEU 825 HD13 0.02 -0.04 -0.13 -0.04 0.93 0.73 1ua0A1 LEU 825 HD23 0.15 0.09 0.01 -0.04 0.89 1.09 1ua0A1 LEU 826 H -0.04 0.41 0.39 -0.55 8.37 8.58 1ua0A1 LEU 826 HA 0.15 0.21 0.88 -0.75 4.35 4.84 1ua0A1 LEU 826 HB2 -0.15 -0.07 -0.07 -0.04 1.64 1.31 1ua0A1 LEU 826 HB3 0.11 0.00 -0.05 -0.04 1.64 1.66 1ua0A1 LEU 826 HG -0.14 -0.05 -0.48 -0.04 1.64 0.94 1ua0A1 LEU 826 HD13 -0.51 0.02 -0.10 -0.04 0.93 0.30 1ua0A1 LEU 826 HD23 0.14 0.07 -0.08 -0.04 0.89 0.97 1ua0A1 GLN 827 H -0.04 0.29 0.15 -0.55 8.47 8.33 1ua0A1 GLN 827 HA -0.04 0.29 0.95 -0.75 4.36 4.80 1ua0A1 GLN 827 HB2 -0.20 0.06 -0.05 -0.04 2.15 1.92 1ua0A1 GLN 827 HB3 -0.33 -0.05 0.08 -0.04 2.02 1.69 1ua0A1 GLN 827 HG2 -0.02 0.10 -0.03 -0.04 2.40 2.41 1ua0A1 GLN 827 HG3 -0.06 0.07 -0.08 -0.04 2.39 2.28 1ua0A1 GLN 827 HE21 0.07 -0.07 0.02 -0.04 6.97 6.95 1ua0A1 GLN 827 HE22 0.02 0.11 -0.08 -0.04 7.69 7.70 1ua0A1 VAL 828 H 0.01 0.65 0.09 -0.55 8.24 8.44 1ua0A1 VAL 828 HA -0.24 0.20 0.93 -0.75 4.13 4.26 1ua0A1 VAL 828 HB 0.09 -0.04 0.15 -0.04 2.12 2.28 1ua0A1 VAL 828 HG13 0.03 -0.01 0.06 -0.04 0.97 1.00 1ua0A1 VAL 828 HG23 0.18 0.03 -0.25 -0.04 0.95 0.86 1ua0A1 HIS 829 H -0.16 0.20 -0.18 -0.55 8.41 7.73 1ua0A1 HIS 829 HA 0.07 0.04 0.39 -0.75 4.63 4.37 1ua0A1 HIS 829 HB2 0.09 0.13 0.08 -0.04 3.26 3.52 1ua0A1 HIS 829 HB3 0.07 0.00 0.00 -0.04 3.20 3.23 1ua0A1 HIS 829 HD2 0.08 0.06 -0.11 -0.04 6.97 6.96 1ua0A1 HIS 829 HE1 0.10 0.14 0.01 -0.04 7.75 7.96 1ua0A1 ASP 830 H 0.18 0.59 0.28 -0.55 8.40 8.90 1ua0A1 ASP 830 HA 0.23 0.24 0.87 -0.75 4.63 5.22 1ua0A1 ASP 830 HB2 0.22 -0.06 0.25 -0.04 2.71 3.07 1ua0A1 ASP 830 HB3 0.15 -0.01 -0.04 -0.04 2.70 2.75 1ua0A1 GLU 831 H 0.11 0.10 -0.14 -0.55 8.60 8.12 1ua0A1 GLU 831 HA 0.05 0.28 0.97 -0.75 4.29 4.84 1ua0A1 GLU 831 HB2 0.09 0.11 -0.07 -0.04 2.09 2.17 1ua0A1 GLU 831 HB3 0.10 -0.01 -0.08 -0.04 1.99 1.95 1ua0A1 GLU 831 HG2 0.11 0.06 0.04 -0.04 2.34 2.51 1ua0A1 GLU 831 HG3 0.11 -0.12 -0.12 -0.04 2.34 2.16 1ua0A1 LEU 832 H 0.02 0.79 0.38 -0.55 8.37 9.02 1ua0A1 LEU 832 HA 0.00 0.20 1.07 -0.75 4.35 4.87 1ua0A1 LEU 832 HB2 0.02 -0.01 0.10 -0.04 1.64 1.71 1ua0A1 LEU 832 HB3 0.01 0.04 -0.00 -0.04 1.64 1.65 1ua0A1 LEU 832 HG 0.02 -0.08 -0.28 -0.04 1.64 1.26 1ua0A1 LEU 832 HD13 -0.00 0.01 -0.13 -0.04 0.93 0.77 1ua0A1 LEU 832 HD23 -0.01 0.03 -0.03 -0.04 0.89 0.84 1ua0A1 ILE 833 H -0.03 0.76 0.35 -0.55 8.25 8.78 1ua0A1 ILE 833 HA -0.01 0.28 1.12 -0.75 4.18 4.81 1ua0A1 ILE 833 HB -0.24 -0.16 0.17 -0.04 1.89 1.62 1ua0A1 ILE 833 HG12 -0.03 -0.07 -0.29 -0.04 1.49 1.06 1ua0A1 ILE 833 HG13 -0.32 0.02 -0.14 -0.04 1.21 0.73 1ua0A1 ILE 833 HG23 -0.53 0.02 -0.12 -0.04 0.93 0.25 1ua0A1 ILE 833 HD13 0.10 0.03 -0.20 -0.04 0.88 0.78 1ua0A1 LEU 834 H 0.09 0.88 0.45 -0.55 8.37 9.23 1ua0A1 LEU 834 HA 0.03 0.15 1.00 -0.75 4.35 4.77 1ua0A1 LEU 834 HB2 -0.04 0.03 0.01 -0.04 1.64 1.60 1ua0A1 LEU 834 HB3 0.02 0.04 -0.20 -0.04 1.64 1.46 1ua0A1 LEU 834 HG 0.06 -0.01 -0.13 -0.04 1.64 1.51 1ua0A1 LEU 834 HD13 -0.09 -0.02 -0.26 -0.04 0.93 0.52 1ua0A1 LEU 834 HD23 0.08 -0.01 -0.34 -0.04 0.89 0.58 1ua0A1 GLU 835 H -0.02 0.55 0.36 -0.55 8.60 8.94 1ua0A1 GLU 835 HA 0.07 0.35 1.03 -0.75 4.29 4.99 1ua0A1 GLU 835 HB2 0.28 -0.07 0.06 -0.04 2.09 2.32 1ua0A1 GLU 835 HB3 0.11 -0.00 -0.06 -0.04 1.99 2.00 1ua0A1 GLU 835 HG2 0.12 0.11 0.07 -0.04 2.34 2.59 1ua0A1 GLU 835 HG3 0.24 0.00 -0.14 -0.04 2.34 2.40 1ua0A1 ALA 836 H -0.07 0.47 0.33 -0.55 8.40 8.59 1ua0A1 ALA 836 HA -1.26 0.17 0.42 -0.75 4.34 2.92 1ua0A1 ALA 836 HB3 -0.45 0.00 -0.06 -0.04 1.41 0.86 1ua0A1 PRO 837 HA -0.89 0.23 0.56 -0.51 4.44 3.83 1ua0A1 PRO 837 HB2 -0.41 -0.12 0.08 -0.04 2.28 1.80 1ua0A1 PRO 837 HB3 -0.34 0.11 0.14 -0.04 2.02 1.90 1ua0A1 PRO 837 HG2 -0.47 0.07 0.08 -0.04 2.03 1.68 1ua0A1 PRO 837 HG3 -1.11 0.13 0.05 -0.04 2.03 1.06 1ua0A1 PRO 837 HD2 -0.76 0.01 0.18 -0.04 3.68 3.07 1ua0A1 PRO 837 HD3 -1.91 0.24 0.06 -0.04 3.65 2.00 1ua0A1 LYS 838 H -0.12 0.76 0.41 -0.55 8.42 8.91 1ua0A1 LYS 838 HA -0.12 0.06 0.36 -0.75 4.32 3.86 1ua0A1 LYS 838 HB2 -0.01 -0.03 0.04 -0.04 1.87 1.83 1ua0A1 LYS 838 HB3 0.01 0.07 0.01 -0.04 1.79 1.84 1ua0A1 LYS 838 HG2 -0.01 0.17 0.22 -0.04 1.46 1.80 1ua0A1 LYS 838 HG3 -0.03 -0.03 -0.08 -0.04 1.46 1.27 1ua0A1 LYS 838 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.64 1ua0A1 LYS 838 HD3 0.04 -0.01 0.05 -0.04 1.68 1.72 1ua0A1 LYS 838 HE2 0.03 0.03 0.06 -0.04 2.99 3.07 1ua0A1 LYS 838 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 1ua0A1 GLU 839 H -0.15 0.10 -0.31 -0.55 8.60 7.69 1ua0A1 GLU 839 HA -0.09 0.09 0.40 -0.75 4.29 3.93 1ua0A1 GLU 839 HB2 -0.13 0.01 -0.01 -0.04 2.09 1.92 1ua0A1 GLU 839 HB3 -0.09 0.04 0.07 -0.04 1.99 1.96 1ua0A1 GLU 839 HG2 -0.05 0.05 0.03 -0.04 2.34 2.33 1ua0A1 GLU 839 HG3 -0.05 0.01 0.03 -0.04 2.34 2.29 1ua0A1 GLU 840 H -0.26 0.57 -0.48 -0.55 8.60 7.89 1ua0A1 GLU 840 HA -0.20 0.18 0.81 -0.75 4.29 4.32 1ua0A1 GLU 840 HB2 -0.36 0.17 0.02 -0.04 2.09 1.88 1ua0A1 GLU 840 HB3 -0.30 -0.04 0.06 -0.04 1.99 1.67 1ua0A1 GLU 840 HG2 -0.20 0.08 -0.00 -0.04 2.34 2.17 1ua0A1 GLU 840 HG3 -0.26 -0.05 -0.09 -0.04 2.34 1.91 1ua0A1 MET 841 H -0.25 0.39 -0.23 -0.55 8.47 7.83 1ua0A1 MET 841 HA -0.37 0.05 0.24 -0.75 4.52 3.68 1ua0A1 MET 841 HB2 -0.33 0.04 0.08 -0.04 2.15 1.90 1ua0A1 MET 841 HB3 -0.86 0.00 -0.08 -0.04 2.03 1.05 1ua0A1 MET 841 HG2 -0.27 0.08 0.07 -0.04 2.63 2.46 1ua0A1 MET 841 HG3 -0.48 -0.00 -0.03 -0.04 2.56 2.01 1ua0A1 MET 841 HE3 -0.23 0.01 -0.30 -0.04 2.10 1.54 1ua0A1 GLU 842 H -0.16 0.19 -0.19 -0.55 8.60 7.89 1ua0A1 GLU 842 HA -0.07 0.07 0.34 -0.75 4.29 3.87 1ua0A1 GLU 842 HB2 -0.08 0.03 0.04 -0.04 2.09 2.04 1ua0A1 GLU 842 HB3 -0.05 0.03 -0.00 -0.04 1.99 1.93 1ua0A1 GLU 842 HG2 -0.01 0.00 -0.00 -0.04 2.34 2.30 1ua0A1 GLU 842 HG3 -0.06 0.00 0.03 -0.04 2.34 2.27 1ua0A1 ARG 843 H -0.16 0.17 -0.25 -0.55 8.46 7.66 1ua0A1 ARG 843 HA -0.13 0.06 0.44 -0.75 4.34 3.96 1ua0A1 ARG 843 HB2 -0.17 0.08 0.12 -0.04 1.90 1.88 1ua0A1 ARG 843 HB3 -0.15 0.01 0.01 -0.04 1.80 1.63 1ua0A1 ARG 843 HG2 -0.10 -0.02 0.01 -0.04 1.67 1.53 1ua0A1 ARG 843 HG3 -0.11 -0.00 0.04 -0.04 1.67 1.56 1ua0A1 ARG 843 HD2 -0.10 0.01 0.01 -0.04 3.22 3.10 1ua0A1 ARG 843 HD3 -0.08 0.00 0.01 -0.04 3.22 3.11 1ua0A1 LEU 844 H -0.30 0.52 -0.22 -0.55 8.37 7.82 1ua0A1 LEU 844 HA -0.40 -0.03 0.40 -0.75 4.35 3.56 1ua0A1 LEU 844 HB2 -0.57 0.12 0.05 -0.04 1.64 1.21 1ua0A1 LEU 844 HB3 -1.49 -0.01 -0.14 -0.04 1.64 -0.04 1ua0A1 LEU 844 HG -0.81 -0.01 -0.11 -0.04 1.64 0.66 1ua0A1 LEU 844 HD13 -0.34 -0.01 -0.09 -0.04 0.93 0.45 1ua0A1 LEU 844 HD23 -0.44 0.00 -0.23 -0.04 0.89 0.19 1ua0A1 CYS 845 H -0.22 0.55 -0.19 -0.55 8.50 8.10 1ua0A1 CYS 845 HA -0.34 -0.00 0.31 -0.75 4.58 3.79 1ua0A1 CYS 845 HB2 -0.08 0.17 0.11 -0.04 2.97 3.14 1ua0A1 CYS 845 HB3 -0.15 -0.04 -0.02 -0.04 2.97 2.73 1ua0A1 ARG 846 H -0.18 0.26 -0.40 -0.55 8.46 7.59 1ua0A1 ARG 846 HA -0.13 0.13 0.75 -0.75 4.34 4.34 1ua0A1 ARG 846 HB2 -0.10 0.07 0.12 -0.04 1.90 1.95 1ua0A1 ARG 846 HB3 -0.07 -0.03 -0.03 -0.04 1.80 1.63 1ua0A1 ARG 846 HG2 -0.04 -0.01 -0.01 -0.04 1.67 1.57 1ua0A1 ARG 846 HG3 -0.06 -0.01 -0.08 -0.04 1.67 1.48 1ua0A1 ARG 846 HD2 -0.03 -0.04 -0.03 -0.04 3.22 3.09 1ua0A1 ARG 846 HD3 -0.05 0.01 -0.02 -0.04 3.22 3.11 1ua0A1 LEU 847 H -0.18 0.56 0.08 -0.55 8.37 8.28 1ua0A1 LEU 847 HA -0.10 0.05 0.43 -0.75 4.35 3.98 1ua0A1 LEU 847 HB2 -0.14 0.05 0.08 -0.04 1.64 1.59 1ua0A1 LEU 847 HB3 -0.20 -0.05 0.10 -0.04 1.64 1.46 1ua0A1 LEU 847 HG -0.09 -0.01 -0.05 -0.04 1.64 1.45 1ua0A1 LEU 847 HD13 -0.12 -0.01 -0.14 -0.04 0.93 0.62 1ua0A1 LEU 847 HD23 -0.11 -0.02 -0.38 -0.04 0.89 0.33 1ua0A1 VAL 848 H -0.22 0.45 0.02 -0.55 8.24 7.94 1ua0A1 VAL 848 HA -0.09 0.00 0.29 -0.75 4.13 3.58 1ua0A1 VAL 848 HB 0.04 0.15 0.01 -0.04 2.12 2.27 1ua0A1 VAL 848 HG13 0.09 -0.02 -0.20 -0.04 0.97 0.80 1ua0A1 VAL 848 HG23 -0.35 -0.01 -0.03 -0.04 0.95 0.52 1ua0A1 PRO 849 HA -0.04 -0.02 0.30 -0.51 4.44 4.16 1ua0A1 PRO 849 HB2 -0.03 0.06 0.01 -0.04 2.28 2.28 1ua0A1 PRO 849 HB3 0.05 0.06 0.04 -0.04 2.02 2.14 1ua0A1 PRO 849 HG2 -0.40 0.32 0.07 -0.04 2.03 1.98 1ua0A1 PRO 849 HG3 -0.03 -0.07 -0.09 -0.04 2.03 1.81 1ua0A1 PRO 849 HD2 -0.16 0.12 -0.67 -0.04 3.68 2.93 1ua0A1 PRO 849 HD3 -0.10 0.14 -0.05 -0.04 3.65 3.60 1ua0A1 GLU 850 H -0.06 0.40 -0.32 -0.55 8.60 8.07 1ua0A1 GLU 850 HA -0.02 -0.01 0.35 -0.75 4.29 3.87 1ua0A1 GLU 850 HB2 -0.04 0.07 0.14 -0.04 2.09 2.22 1ua0A1 GLU 850 HB3 -0.05 0.12 0.16 -0.04 1.99 2.18 1ua0A1 GLU 850 HG2 -0.03 -0.03 -0.04 -0.04 2.34 2.20 1ua0A1 GLU 850 HG3 -0.02 -0.00 -0.25 -0.04 2.34 2.02 1ua0A1 VAL 851 H -0.05 0.65 -0.09 -0.55 8.24 8.20 1ua0A1 VAL 851 HA -0.02 0.02 0.32 -0.75 4.13 3.70 1ua0A1 VAL 851 HB -0.04 0.07 0.09 -0.04 2.12 2.20 1ua0A1 VAL 851 HG13 -0.02 -0.03 -0.22 -0.04 0.97 0.66 1ua0A1 VAL 851 HG23 -0.05 0.03 -0.02 -0.04 0.95 0.87 1ua0A1 MET 852 H -0.04 0.58 -0.18 -0.55 8.47 8.28 1ua0A1 MET 852 HA 0.05 -0.01 0.43 -0.75 4.52 4.24 1ua0A1 MET 852 HB2 -0.18 0.10 0.03 -0.04 2.15 2.07 1ua0A1 MET 852 HB3 -0.47 -0.10 -0.10 -0.04 2.03 1.32 1ua0A1 MET 852 HG2 -0.07 -0.06 -0.09 -0.04 2.63 2.37 1ua0A1 MET 852 HG3 -0.07 0.11 -0.04 -0.04 2.56 2.52 1ua0A1 MET 852 HE3 -0.48 0.01 -0.19 -0.04 2.10 1.39 1ua0A1 GLU 853 H -0.00 0.71 -0.08 -0.55 8.60 8.68 1ua0A1 GLU 853 HA 0.15 -0.06 0.43 -0.75 4.29 4.05 1ua0A1 GLU 853 HB2 0.02 0.07 0.10 -0.04 2.09 2.24 1ua0A1 GLU 853 HB3 0.04 -0.01 0.10 -0.04 1.99 2.07 1ua0A1 GLU 853 HG2 0.05 -0.15 -0.24 -0.04 2.34 1.96 1ua0A1 GLU 853 HG3 -0.01 0.20 0.03 -0.04 2.34 2.53 1ua0A1 GLN 854 H 0.02 0.42 -0.33 -0.55 8.47 8.04 1ua0A1 GLN 854 HA 0.01 0.19 0.78 -0.75 4.36 4.58 1ua0A1 GLN 854 HB2 -0.00 0.07 0.02 -0.04 2.15 2.20 1ua0A1 GLN 854 HB3 -0.00 -0.08 0.08 -0.04 2.02 1.98 1ua0A1 GLN 854 HG2 0.00 0.10 -0.01 -0.04 2.40 2.45 1ua0A1 GLN 854 HG3 -0.00 -0.09 -0.03 -0.04 2.39 2.23 1ua0A1 GLN 854 HE21 0.01 -0.04 -0.04 -0.04 6.97 6.86 1ua0A1 GLN 854 HE22 0.01 -0.02 -0.08 -0.04 7.69 7.55 1ua0A1 ALA 855 H 0.05 0.25 -0.35 -0.55 8.40 7.80 1ua0A1 ALA 855 HA 0.01 -0.00 0.33 -0.75 4.34 3.92 1ua0A1 ALA 855 HB3 0.04 -0.03 0.06 -0.04 1.41 1.44 1ua0A1 VAL 856 H -0.01 0.24 -0.24 -0.55 8.24 7.68 1ua0A1 VAL 856 HA -0.03 0.18 0.70 -0.75 4.13 4.23 1ua0A1 VAL 856 HB -0.09 -0.01 0.01 -0.04 2.12 1.99 1ua0A1 VAL 856 HG13 -0.06 -0.01 -0.22 -0.04 0.97 0.64 1ua0A1 VAL 856 HG23 -0.12 -0.02 -0.23 -0.04 0.95 0.53 1ua0A1 THR 857 H -0.05 0.17 0.10 -0.55 8.28 7.95 1ua0A1 THR 857 HA -0.03 0.21 0.95 -0.75 4.39 4.76 1ua0A1 THR 857 HB -0.01 -0.05 0.14 -0.04 4.32 4.36 1ua0A1 THR 857 HG23 0.00 0.01 -0.10 -0.04 1.22 1.09 1ua0A1 LEU 858 H -0.06 0.26 0.12 -0.55 8.37 8.14 1ua0A1 LEU 858 HA -0.21 0.18 0.88 -0.75 4.35 4.44 1ua0A1 LEU 858 HB2 -0.11 0.30 0.06 -0.04 1.64 1.85 1ua0A1 LEU 858 HB3 -0.24 -0.15 0.16 -0.04 1.64 1.36 1ua0A1 LEU 858 HG -0.21 0.01 -0.30 -0.04 1.64 1.10 1ua0A1 LEU 858 HD13 -0.21 0.00 -0.10 -0.04 0.93 0.57 1ua0A1 LEU 858 HD23 -0.70 0.03 -0.09 -0.04 0.89 0.08 1ua0A1 ARG 859 H 0.67 0.12 0.16 -0.55 8.46 8.86 1ua0A1 ARG 859 HA 0.09 0.10 0.43 -0.75 4.34 4.20 1ua0A1 ARG 859 HB2 0.11 -0.03 0.08 -0.04 1.90 2.02 1ua0A1 ARG 859 HB3 0.05 -0.01 0.10 -0.04 1.80 1.89 1ua0A1 ARG 859 HG2 0.05 0.01 0.03 -0.04 1.67 1.71 1ua0A1 ARG 859 HG3 0.09 -0.03 0.10 -0.04 1.67 1.79 1ua0A1 ARG 859 HD2 -0.20 0.14 0.12 -0.04 3.22 3.25 1ua0A1 ARG 859 HD3 -0.05 -0.05 0.05 -0.04 3.22 3.12 1ua0A1 VAL 860 H 0.05 0.03 -0.30 -0.55 8.24 7.48 1ua0A1 VAL 860 HA 0.05 0.23 0.86 -0.75 4.13 4.51 1ua0A1 VAL 860 HB 0.06 0.06 0.07 -0.04 2.12 2.27 1ua0A1 VAL 860 HG13 0.11 -0.03 -0.14 -0.04 0.97 0.87 1ua0A1 VAL 860 HG23 -0.08 -0.00 -0.09 -0.04 0.95 0.74 1ua0A1 PRO 861 HA -0.00 0.13 0.59 -0.51 4.44 4.64 1ua0A1 PRO 861 HB2 0.02 0.08 0.01 -0.04 2.28 2.35 1ua0A1 PRO 861 HB3 0.02 0.02 0.09 -0.04 2.02 2.11 1ua0A1 PRO 861 HG2 0.05 0.02 -0.03 -0.04 2.03 2.03 1ua0A1 PRO 861 HG3 0.04 0.07 0.05 -0.04 2.03 2.15 1ua0A1 PRO 861 HD2 0.07 0.04 0.09 -0.04 3.68 3.83 1ua0A1 PRO 861 HD3 0.04 0.14 0.10 -0.04 3.65 3.89 1ua0A1 LEU 862 H 0.01 0.25 0.25 -0.55 8.37 8.33 1ua0A1 LEU 862 HA -0.03 0.09 0.84 -0.75 4.35 4.50 1ua0A1 LEU 862 HB2 0.05 0.19 0.25 -0.04 1.64 2.10 1ua0A1 LEU 862 HB3 0.17 -0.05 0.01 -0.04 1.64 1.73 1ua0A1 LEU 862 HG -0.07 0.02 -0.09 -0.04 1.64 1.46 1ua0A1 LEU 862 HD13 -0.04 0.05 0.01 -0.04 0.93 0.90 1ua0A1 LEU 862 HD23 -0.16 -0.01 0.00 -0.04 0.89 0.68 1ua0A1 LYS 863 H 0.06 0.19 0.18 -0.55 8.42 8.30 1ua0A1 LYS 863 HA 0.04 0.21 0.95 -0.75 4.32 4.77 1ua0A1 LYS 863 HB2 0.04 0.07 -0.11 -0.04 1.87 1.84 1ua0A1 LYS 863 HB3 0.04 -0.06 0.12 -0.04 1.79 1.85 1ua0A1 LYS 863 HG2 0.03 -0.01 -0.19 -0.04 1.46 1.24 1ua0A1 LYS 863 HG3 0.03 0.06 0.02 -0.04 1.46 1.53 1ua0A1 LYS 863 HD2 0.05 0.05 -0.03 -0.04 1.69 1.72 1ua0A1 LYS 863 HD3 0.04 -0.09 -0.06 -0.04 1.68 1.53 1ua0A1 LYS 863 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 1ua0A1 LYS 863 HE3 0.01 -0.02 -0.06 -0.04 2.99 2.88 1ua0A1 VAL 864 H 0.03 0.28 0.14 -0.55 8.24 8.14 1ua0A1 VAL 864 HA -0.03 0.22 1.09 -0.75 4.13 4.65 1ua0A1 VAL 864 HB -0.04 -0.00 0.07 -0.04 2.12 2.10 1ua0A1 VAL 864 HG13 -0.10 0.00 -0.33 -0.04 0.97 0.50 1ua0A1 VAL 864 HG23 -0.37 -0.03 -0.34 -0.04 0.95 0.17 1ua0A1 ASP 865 H -0.02 0.55 0.32 -0.55 8.40 8.70 1ua0A1 ASP 865 HA -0.11 0.17 0.87 -0.75 4.63 4.80 1ua0A1 ASP 865 HB2 -0.04 -0.02 0.07 -0.04 2.71 2.68 1ua0A1 ASP 865 HB3 -0.22 0.02 0.10 -0.04 2.70 2.56 1ua0A1 TYR 866 H -0.79 0.24 0.25 -0.55 8.29 7.45 1ua0A1 TYR 866 HA -0.33 0.32 0.98 -0.75 4.56 4.77 1ua0A1 TYR 866 HB2 -0.61 0.01 -0.02 -0.04 3.06 2.41 1ua0A1 TYR 866 HB3 -0.14 0.01 -0.19 -0.04 2.98 2.62 1ua0A1 TYR 866 HD2 -0.04 0.01 -0.21 -0.04 7.15 6.86 1ua0A1 TYR 866 HE2 0.05 -0.02 0.02 -0.04 6.85 6.85 1ua0A1 HIS 867 H -0.30 0.68 0.39 -0.55 8.41 8.63 1ua0A1 HIS 867 HA -0.15 0.11 0.68 -0.75 4.63 4.51 1ua0A1 HIS 867 HB2 -0.10 0.13 -0.47 -0.04 3.26 2.78 1ua0A1 HIS 867 HB3 -0.15 0.15 -0.10 -0.04 3.20 3.06 1ua0A1 HIS 867 HD2 -0.09 0.06 -0.23 -0.04 6.97 6.66 1ua0A1 HIS 867 HE1 -0.15 -0.03 -0.00 -0.04 7.75 7.53 1ua0A1 TYR 868 H -0.24 0.34 0.25 -0.55 8.29 8.10 1ua0A1 TYR 868 HA 0.04 0.27 0.84 -0.75 4.56 4.96 1ua0A1 TYR 868 HB2 0.17 0.08 0.05 -0.04 3.06 3.31 1ua0A1 TYR 868 HB3 0.13 -0.02 -0.14 -0.04 2.98 2.91 1ua0A1 TYR 868 HD2 0.15 0.01 -0.27 -0.04 7.15 7.00 1ua0A1 TYR 868 HE2 0.12 -0.00 -0.08 -0.04 6.85 6.85 1ua0A1 GLY 869 H 0.25 0.62 0.32 -0.55 8.43 9.08 1ua0A1 GLY 869 HA2 0.13 0.08 0.45 -0.51 4.01 4.16 1ua0A1 GLY 869 HA3 0.09 0.04 0.20 -0.51 4.01 3.83 1ua0A1 SER 870 H 0.12 0.15 0.18 -0.55 8.46 8.37 1ua0A1 SER 870 HA 0.14 0.14 0.59 -0.75 4.49 4.61 1ua0A1 SER 870 HB2 0.09 0.05 0.18 -0.04 3.95 4.23 1ua0A1 SER 870 HB3 0.10 -0.00 0.16 -0.04 3.93 4.15 1ua0A1 THR 871 H 0.17 0.07 -0.18 -0.55 8.28 7.78 1ua0A1 THR 871 HA 0.19 0.31 0.81 -0.75 4.39 4.96 1ua0A1 THR 871 HB 0.21 0.27 0.19 -0.04 4.32 4.95 1ua0A1 THR 871 HG23 0.11 0.01 -0.16 -0.04 1.22 1.13 1ua0A1 TRP 872 H 0.43 0.81 0.30 -0.55 7.97 8.96 1ua0A1 TRP 872 HA 0.08 0.03 0.32 -0.75 4.62 4.30 1ua0A1 TRP 872 HB2 0.15 0.06 0.15 -0.04 3.23 3.55 1ua0A1 TRP 872 HB3 0.13 0.07 0.17 -0.04 3.23 3.57 1ua0A1 TRP 872 HD1 0.01 -0.00 0.05 -0.04 7.22 7.23 1ua0A1 TRP 872 HE1 -0.03 -0.01 -0.10 -0.04 10.20 10.02 1ua0A1 TRP 872 HE3 -0.69 0.01 -0.01 -0.04 7.59 6.85 1ua0A1 TRP 872 HZ2 -0.07 -0.04 -0.10 -0.04 7.44 7.19 1ua0A1 TRP 872 HZ3 -0.91 -0.02 -0.05 -0.04 7.13 6.11 1ua0A1 TRP 872 HH2 -0.18 0.17 -0.01 -0.04 7.19 7.13 1ua0A1 TYR 873 H 0.37 0.30 -0.39 -0.55 8.29 8.02 1ua0A1 TYR 873 HA -0.07 0.12 0.22 -0.75 4.56 4.07 1ua0A1 TYR 873 HB2 0.00 -0.08 -0.33 -0.04 3.06 2.61 1ua0A1 TYR 873 HB3 0.05 -0.05 -0.18 -0.04 2.98 2.76 1ua0A1 TYR 873 HD2 -0.04 0.14 -0.30 -0.04 7.15 6.91 1ua0A1 TYR 873 HE2 -0.04 -0.03 -0.19 -0.04 6.85 6.56 1ua0A1 ASP 874 H 0.25 0.09 -0.43 -0.55 8.40 7.76 1ua0A1 ASP 874 HA 0.01 0.10 0.42 -0.75 4.63 4.40 1ua0A1 ASP 874 HB2 0.14 -0.16 0.04 -0.04 2.71 2.69 1ua0A1 ASP 874 HB3 0.07 0.04 0.14 -0.04 2.70 2.91 1ua0A1 ALA 875 H 0.14 0.38 -0.62 -0.55 8.40 7.75 1ua0A1 ALA 875 HA 0.05 -0.01 0.10 -0.75 4.34 3.73 1ua0A1 ALA 875 HB3 0.20 0.04 -0.04 -0.04 1.41 1.57 1ua0A1 LYS 876 H -0.14 0.69 -0.36 -0.55 8.42 8.07 1ua0A1 LYS 876 HA -0.55 0.17 0.47 -0.75 4.32 3.65 1ua0A1 LYS 876 HB2 -0.35 -0.07 -0.02 -0.04 1.87 1.39 1ua0A1 LYS 876 HB3 -0.29 0.11 -0.27 -0.04 1.79 1.30 1ua0A1 LYS 876 HG2 -0.27 0.07 -0.13 -0.04 1.46 1.09 1ua0A1 LYS 876 HG3 -0.25 -0.06 -0.01 -0.04 1.46 1.10 1ua0A1 LYS 876 HD2 -0.32 -0.09 -0.04 -0.04 1.69 1.20 1ua0A1 LYS 876 HD3 -0.55 0.07 -0.05 -0.04 1.68 1.11 1ua0A1 LYS 876 HE2 -0.61 -0.09 -0.06 -0.04 2.99 2.18 1ua0A1 LYS 876 HE3 -0.70 0.07 -0.10 -0.04 2.99 2.22