============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. HIS 3 0.900 37.118 66.707 8.544 -99.200 -91.000 PHE 35 1.000 51.359 60.022 18.118 -99.200 -91.000 PHE 36 1.000 53.149 69.185 17.389 -99.200 -91.000 TYR 39 0.840 55.512 58.673 16.682 -99.200 -91.000 PHE 71 1.000 47.960 49.581 24.983 -99.200 -91.000 TYR 74 0.840 51.620 43.773 36.321 -99.200 -91.000 PHE 75 1.000 49.086 52.177 35.831 -99.200 -91.000 TYR 83 0.840 63.410 38.271 32.020 -99.200 -91.000 PHE 90 1.000 71.527 37.237 37.808 -99.200 -91.000 HIS 97 0.900 50.008 41.216 29.500 -99.200 -91.000 TYR 104 0.840 54.983 43.550 26.440 -99.200 -91.000 PHE 105 1.000 59.984 38.228 30.580 -99.200 -91.000 TRP 106 1.040 55.684 44.768 33.569 -99.200 -91.000 TRP6 106 1.020 55.534 47.107 33.528 -99.200 -91.000 HIS 109 0.900 59.972 51.409 41.722 -99.200 -91.000 TYR 120 0.840 69.564 41.923 32.840 -99.200 -91.000 TYR 130 0.840 54.659 58.673 24.536 -99.200 -91.000 HIS 131 0.900 57.791 51.982 22.852 -99.200 -91.000 TYR 144 0.840 45.934 59.862 14.883 -99.200 -91.000 PHE 145 1.000 48.593 63.438 8.819 -99.200 -91.000 HIS 152 0.900 47.880 74.029 10.433 -99.200 -91.000 PHE 161 1.000 62.565 76.352 4.959 -99.200 -91.000 HIS 171 0.900 57.643 67.908 -10.816 -99.200 -91.000 TRP 204 1.040 63.893 60.067 -4.413 -99.200 -91.000 TRP6 204 1.020 64.765 58.470 -5.888 -99.200 -91.000 HIS 217 0.900 62.900 55.455 -4.942 -99.200 -91.000 TYR 225 0.840 66.830 63.519 10.053 -99.200 -91.000 HIS 228 0.900 70.460 59.662 14.676 -99.200 -91.000 PHE 230 1.000 61.597 52.231 14.088 -99.200 -91.000 PHE 261 1.000 51.343 41.805 -8.541 -99.200 -91.000 HIS 287 0.900 56.887 40.054 18.654 -99.200 -91.000 PHE 301 1.000 57.568 44.010 -2.392 -99.200 -91.000 PHE 310 1.000 54.279 37.449 14.459 -99.200 -91.000 PHE 318 1.000 70.522 43.849 5.650 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x49A1 GLY 353 HA2 -0.11 -0.10 0.19 -0.51 4.01 3.48 2x49A1 GLY 353 HA3 -0.06 0.00 0.14 -0.51 4.01 3.58 2x49A1 SER 354 H -0.08 0.10 0.11 -0.55 8.46 8.05 2x49A1 SER 354 HA -0.01 0.32 0.73 -0.75 4.49 4.77 2x49A1 SER 354 HB2 -0.08 0.03 0.17 -0.04 3.95 4.03 2x49A1 SER 354 HB3 -0.10 0.10 -0.05 -0.04 3.93 3.84 2x49A1 HIS 355 H 0.04 0.22 0.13 -0.55 8.41 8.25 2x49A1 HIS 355 HA -0.01 0.11 0.28 -0.75 4.63 4.26 2x49A1 HIS 355 HB2 -0.00 0.09 0.04 -0.04 3.26 3.35 2x49A1 HIS 355 HB3 -0.01 0.05 0.10 -0.04 3.20 3.30 2x49A1 HIS 355 HD2 -0.01 0.10 -0.20 -0.04 6.97 6.82 2x49A1 HIS 355 HE1 -0.02 -0.02 0.02 -0.04 7.75 7.68 2x49A1 MET 356 H -0.54 -0.05 -0.44 -0.55 8.47 6.89 2x49A1 MET 356 HA -0.11 0.13 0.14 -0.75 4.52 3.92 2x49A1 MET 356 HB2 -0.21 -0.10 -0.09 -0.04 2.15 1.71 2x49A1 MET 356 HB3 -0.09 0.19 -0.37 -0.04 2.03 1.72 2x49A1 MET 356 HG2 -0.63 -0.11 -0.04 -0.04 2.63 1.80 2x49A1 MET 356 HG3 -0.25 -0.22 -0.14 -0.04 2.56 1.92 2x49A1 MET 356 HE3 -0.02 0.06 -0.25 -0.04 2.10 1.85 2x49A1 THR 357 H -0.07 0.12 -0.34 -0.55 8.28 7.45 2x49A1 THR 357 HA 0.04 0.29 0.88 -0.75 4.39 4.85 2x49A1 THR 357 HB -0.01 -0.01 -0.10 -0.04 4.32 4.15 2x49A1 THR 357 HG23 0.07 0.01 -0.13 -0.04 1.22 1.13 2x49A1 GLU 358 H -0.01 0.27 0.02 -0.55 8.60 8.33 2x49A1 GLU 358 HA -0.01 0.03 0.02 -0.75 4.29 3.58 2x49A1 GLU 358 HB2 0.01 -0.05 -0.14 -0.04 2.09 1.87 2x49A1 GLU 358 HB3 0.01 0.00 -0.04 -0.04 1.99 1.92 2x49A1 GLU 358 HG2 -0.02 0.00 -0.04 -0.04 2.34 2.24 2x49A1 GLU 358 HG3 -0.02 -0.02 -0.03 -0.04 2.34 2.23 2x49A1 THR 359 H 0.03 0.36 -0.31 -0.55 8.28 7.81 2x49A1 THR 359 HA 0.02 0.18 0.82 -0.75 4.39 4.65 2x49A1 THR 359 HB 0.03 -0.02 0.13 -0.04 4.32 4.42 2x49A1 THR 359 HG23 0.05 -0.04 -0.07 -0.04 1.22 1.12 2x49A1 VAL 360 H 0.02 0.29 -0.28 -0.55 8.24 7.72 2x49A1 VAL 360 HA 0.02 0.19 0.97 -0.75 4.13 4.55 2x49A1 VAL 360 HB 0.04 -0.04 -0.12 -0.04 2.12 1.95 2x49A1 VAL 360 HG13 0.05 0.00 0.09 -0.04 0.97 1.07 2x49A1 VAL 360 HG23 0.03 -0.00 0.02 -0.04 0.95 0.96 2x49A1 PRO 361 HA -0.02 0.10 0.42 -0.51 4.44 4.43 2x49A1 PRO 361 HB2 -0.01 0.07 -0.15 -0.04 2.28 2.14 2x49A1 PRO 361 HB3 -0.01 -0.07 -0.01 -0.04 2.02 1.89 2x49A1 PRO 361 HG2 -0.00 -0.02 -0.02 -0.04 2.03 1.94 2x49A1 PRO 361 HG3 -0.00 0.00 -0.03 -0.04 2.03 1.96 2x49A1 PRO 361 HD2 0.00 0.15 0.05 -0.04 3.68 3.85 2x49A1 PRO 361 HD3 0.00 0.11 -0.18 -0.04 3.65 3.54 2x49A1 LEU 362 H -0.05 0.60 0.29 -0.55 8.37 8.68 2x49A1 LEU 362 HA -0.02 0.14 0.85 -0.75 4.35 4.57 2x49A1 LEU 362 HB2 -0.07 -0.03 0.13 -0.04 1.64 1.63 2x49A1 LEU 362 HB3 -0.05 -0.03 0.04 -0.04 1.64 1.56 2x49A1 LEU 362 HG -0.11 0.06 0.06 -0.04 1.64 1.60 2x49A1 LEU 362 HD13 -0.23 0.00 -0.05 -0.04 0.93 0.61 2x49A1 LEU 362 HD23 -0.06 -0.00 0.04 -0.04 0.89 0.83 2x49A1 ILE 363 H -0.00 0.55 0.31 -0.55 8.25 8.56 2x49A1 ILE 363 HA -0.01 0.25 1.00 -0.75 4.18 4.67 2x49A1 ILE 363 HB 0.00 -0.08 0.05 -0.04 1.89 1.82 2x49A1 ILE 363 HG12 -0.01 0.01 -0.17 -0.04 1.49 1.28 2x49A1 ILE 363 HG13 -0.00 0.05 -0.54 -0.04 1.21 0.68 2x49A1 ILE 363 HG23 0.00 -0.02 -0.28 -0.04 0.93 0.59 2x49A1 ILE 363 HD13 -0.00 -0.02 -0.12 -0.04 0.88 0.70 2x49A1 LEU 364 H -0.00 0.71 0.30 -0.55 8.37 8.83 2x49A1 LEU 364 HA 0.03 0.35 1.01 -0.75 4.35 4.99 2x49A1 LEU 364 HB2 0.00 -0.09 0.12 -0.04 1.64 1.63 2x49A1 LEU 364 HB3 0.02 0.00 -0.04 -0.04 1.64 1.58 2x49A1 LEU 364 HG -0.01 -0.00 -0.19 -0.04 1.64 1.39 2x49A1 LEU 364 HD13 -0.01 -0.02 -0.15 -0.04 0.93 0.72 2x49A1 LEU 364 HD23 -0.00 0.03 -0.07 -0.04 0.89 0.81 2x49A1 LEU 365 H 0.03 0.66 0.25 -0.55 8.37 8.77 2x49A1 LEU 365 HA 0.00 0.28 0.82 -0.75 4.35 4.70 2x49A1 LEU 365 HB2 0.02 -0.12 0.16 -0.04 1.64 1.66 2x49A1 LEU 365 HB3 0.00 -0.04 -0.01 -0.04 1.64 1.56 2x49A1 LEU 365 HG 0.01 0.04 -0.10 -0.04 1.64 1.55 2x49A1 LEU 365 HD13 0.00 -0.01 -0.07 -0.04 0.93 0.81 2x49A1 LEU 365 HD23 0.00 0.01 -0.21 -0.04 0.89 0.66 2x49A1 VAL 366 H -0.00 0.59 0.38 -0.55 8.24 8.66 2x49A1 VAL 366 HA 0.02 0.28 0.90 -0.75 4.13 4.57 2x49A1 VAL 366 HB -0.03 0.02 0.02 -0.04 2.12 2.09 2x49A1 VAL 366 HG13 0.01 0.03 -0.30 -0.04 0.97 0.67 2x49A1 VAL 366 HG23 -0.03 0.01 -0.22 -0.04 0.95 0.67 2x49A1 PRO 367 HA -0.02 0.13 0.73 -0.51 4.44 4.77 2x49A1 PRO 367 HB2 -0.05 -0.20 0.02 -0.04 2.28 2.00 2x49A1 PRO 367 HB3 -0.02 0.18 -0.01 -0.04 2.02 2.13 2x49A1 PRO 367 HG2 0.02 0.06 -0.01 -0.04 2.03 2.05 2x49A1 PRO 367 HG3 0.01 0.25 0.11 -0.04 2.03 2.36 2x49A1 PRO 367 HD2 -0.05 -0.02 0.18 -0.04 3.68 3.75 2x49A1 PRO 367 HD3 0.04 0.46 0.31 -0.04 3.65 4.42 2x49A1 LYS 368 H -0.03 0.27 0.22 -0.55 8.42 8.33 2x49A1 LYS 368 HA -0.03 0.06 0.47 -0.75 4.32 4.06 2x49A1 LYS 368 HB2 -0.02 0.04 0.16 -0.04 1.87 2.01 2x49A1 LYS 368 HB3 -0.02 0.02 0.13 -0.04 1.79 1.88 2x49A1 LYS 368 HG2 -0.02 0.01 -0.08 -0.04 1.46 1.32 2x49A1 LYS 368 HG3 -0.02 -0.01 0.09 -0.04 1.46 1.48 2x49A1 LYS 368 HD2 -0.02 0.01 0.00 -0.04 1.69 1.65 2x49A1 LYS 368 HD3 -0.02 0.03 0.00 -0.04 1.68 1.65 2x49A1 LYS 368 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 2x49A1 LYS 368 HE3 -0.01 0.03 0.01 -0.04 2.99 2.98 2x49A1 SER 369 H -0.04 0.11 -0.26 -0.55 8.46 7.73 2x49A1 SER 369 HA -0.04 0.10 0.29 -0.75 4.49 4.09 2x49A1 SER 369 HB2 -0.04 0.04 0.09 -0.04 3.95 4.00 2x49A1 SER 369 HB3 -0.03 0.01 0.07 -0.04 3.93 3.94 2x49A1 ARG 370 H -0.09 0.50 -0.45 -0.55 8.46 7.86 2x49A1 ARG 370 HA -0.17 0.17 0.91 -0.75 4.34 4.50 2x49A1 ARG 370 HB2 -0.24 0.10 0.04 -0.04 1.90 1.77 2x49A1 ARG 370 HB3 -0.51 -0.06 0.10 -0.04 1.80 1.29 2x49A1 ARG 370 HG2 -0.14 -0.15 -0.16 -0.04 1.67 1.17 2x49A1 ARG 370 HG3 -0.27 0.17 0.07 -0.04 1.67 1.60 2x49A1 ARG 370 HD2 -0.64 -0.06 0.05 -0.04 3.22 2.53 2x49A1 ARG 370 HD3 -0.20 0.04 -0.01 -0.04 3.22 3.01 2x49A1 ARG 371 H -0.08 0.39 -0.09 -0.55 8.46 8.12 2x49A1 ARG 371 HA -0.07 0.03 0.21 -0.75 4.34 3.75 2x49A1 ARG 371 HB2 -0.05 0.03 0.01 -0.04 1.90 1.86 2x49A1 ARG 371 HB3 -0.05 0.12 0.17 -0.04 1.80 2.00 2x49A1 ARG 371 HG2 -0.03 0.03 -0.05 -0.04 1.67 1.58 2x49A1 ARG 371 HG3 -0.04 -0.02 -0.27 -0.04 1.67 1.30 2x49A1 ARG 371 HD2 -0.03 -0.06 -0.06 -0.04 3.22 3.03 2x49A1 ARG 371 HD3 -0.03 -0.00 -0.18 -0.04 3.22 2.97 2x49A1 GLU 372 H -0.06 0.20 -0.15 -0.55 8.60 8.04 2x49A1 GLU 372 HA -0.04 0.09 0.33 -0.75 4.29 3.91 2x49A1 GLU 372 HB2 -0.03 0.04 0.08 -0.04 2.09 2.13 2x49A1 GLU 372 HB3 -0.04 0.02 0.04 -0.04 1.99 1.97 2x49A1 GLU 372 HG2 -0.03 0.01 -0.19 -0.04 2.34 2.09 2x49A1 GLU 372 HG3 -0.03 0.00 0.04 -0.04 2.34 2.31 2x49A1 ASP 373 H -0.08 0.14 -0.27 -0.55 8.40 7.64 2x49A1 ASP 373 HA -0.05 0.07 0.41 -0.75 4.63 4.31 2x49A1 ASP 373 HB2 -0.15 0.10 0.13 -0.04 2.71 2.76 2x49A1 ASP 373 HB3 -0.09 -0.00 0.04 -0.04 2.70 2.60 2x49A1 LEU 374 H -0.10 0.43 -0.27 -0.55 8.37 7.88 2x49A1 LEU 374 HA -0.05 0.03 0.34 -0.75 4.35 3.91 2x49A1 LEU 374 HB2 -0.08 0.10 0.09 -0.04 1.64 1.71 2x49A1 LEU 374 HB3 -0.04 -0.08 0.02 -0.04 1.64 1.50 2x49A1 LEU 374 HG -0.26 0.15 -0.00 -0.04 1.64 1.48 2x49A1 LEU 374 HD13 -0.14 -0.01 -0.12 -0.04 0.93 0.62 2x49A1 LEU 374 HD23 -0.14 -0.01 -0.06 -0.04 0.89 0.64 2x49A1 GLU 375 H -0.04 0.61 -0.04 -0.55 8.60 8.58 2x49A1 GLU 375 HA -0.02 -0.04 0.58 -0.75 4.29 4.06 2x49A1 GLU 375 HB2 -0.03 0.14 0.18 -0.04 2.09 2.34 2x49A1 GLU 375 HB3 -0.02 -0.01 0.02 -0.04 1.99 1.94 2x49A1 GLU 375 HG2 -0.02 -0.05 0.05 -0.04 2.34 2.27 2x49A1 GLU 375 HG3 -0.03 0.10 0.09 -0.04 2.34 2.46 2x49A1 LYS 376 H -0.03 0.48 -0.17 -0.55 8.42 8.14 2x49A1 LYS 376 HA -0.01 0.06 0.47 -0.75 4.32 4.09 2x49A1 LYS 376 HB2 -0.02 0.07 0.14 -0.04 1.87 2.02 2x49A1 LYS 376 HB3 -0.01 -0.02 0.03 -0.04 1.79 1.75 2x49A1 LYS 376 HG2 -0.01 -0.02 0.04 -0.04 1.46 1.43 2x49A1 LYS 376 HG3 -0.02 0.10 0.08 -0.04 1.46 1.58 2x49A1 LYS 376 HD2 -0.02 -0.05 -0.14 -0.04 1.69 1.43 2x49A1 LYS 376 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 2x49A1 LYS 376 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 2x49A1 LYS 376 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.89 2x49A1 ALA 377 H -0.02 0.32 -0.33 -0.55 8.40 7.83 2x49A1 ALA 377 HA 0.01 0.09 0.46 -0.75 4.34 4.15 2x49A1 ALA 377 HB3 0.01 -0.02 0.10 -0.04 1.41 1.46 2x49A1 GLN 378 H -0.00 0.32 -0.73 -0.55 8.47 7.51 2x49A1 GLN 378 HA -0.00 0.04 0.33 -0.75 4.36 3.98 2x49A1 GLN 378 HB2 0.00 0.19 0.05 -0.04 2.15 2.35 2x49A1 GLN 378 HB3 0.00 -0.18 0.21 -0.04 2.02 2.01 2x49A1 GLN 378 HG2 -0.00 0.06 0.05 -0.04 2.40 2.46 2x49A1 GLN 378 HG3 -0.00 0.17 -0.20 -0.04 2.39 2.31 2x49A1 GLN 378 HE21 0.00 -0.03 0.00 -0.04 6.97 6.90 2x49A1 GLN 378 HE22 -0.00 0.07 0.01 -0.04 7.69 7.72 2x49A1 LEU 379 H 0.00 0.54 -0.07 -0.55 8.37 8.30 2x49A1 LEU 379 HA 0.03 0.09 0.25 -0.75 4.35 3.97 2x49A1 LEU 379 HB2 0.02 0.03 0.07 -0.04 1.64 1.72 2x49A1 LEU 379 HB3 0.01 -0.06 0.01 -0.04 1.64 1.56 2x49A1 LEU 379 HG 0.03 0.02 -0.32 -0.04 1.64 1.32 2x49A1 LEU 379 HD13 0.07 -0.00 -0.04 -0.04 0.93 0.91 2x49A1 LEU 379 HD23 0.03 -0.00 -0.11 -0.04 0.89 0.77 2x49A1 ALA 380 H 0.00 0.12 -0.21 -0.55 8.40 7.77 2x49A1 ALA 380 HA 0.01 0.09 0.22 -0.75 4.34 3.90 2x49A1 ALA 380 HB3 -0.01 0.02 0.04 -0.04 1.41 1.42 2x49A1 GLU 381 H 0.01 0.10 -0.25 -0.55 8.60 7.91 2x49A1 GLU 381 HA 0.01 0.07 0.26 -0.75 4.29 3.87 2x49A1 GLU 381 HB2 0.00 0.11 0.12 -0.04 2.09 2.28 2x49A1 GLU 381 HB3 0.01 0.02 0.07 -0.04 1.99 2.05 2x49A1 GLU 381 HG2 -0.00 0.05 0.03 -0.04 2.34 2.38 2x49A1 GLU 381 HG3 -0.00 -0.03 -0.00 -0.04 2.34 2.27 2x49A1 ARG 382 H 0.02 0.59 -0.14 -0.55 8.46 8.38 2x49A1 ARG 382 HA 0.00 0.01 0.33 -0.75 4.34 3.93 2x49A1 ARG 382 HB2 0.01 0.12 0.08 -0.04 1.90 2.07 2x49A1 ARG 382 HB3 -0.04 -0.06 -0.01 -0.04 1.80 1.65 2x49A1 ARG 382 HG2 -0.01 -0.06 0.02 -0.04 1.67 1.57 2x49A1 ARG 382 HG3 0.00 -0.06 0.04 -0.04 1.67 1.61 2x49A1 ARG 382 HD2 0.00 -0.03 0.03 -0.04 3.22 3.18 2x49A1 ARG 382 HD3 0.01 0.17 -0.06 -0.04 3.22 3.30 2x49A1 LEU 383 H 0.05 0.56 -0.15 -0.55 8.37 8.29 2x49A1 LEU 383 HA 0.26 0.01 0.45 -0.75 4.35 4.31 2x49A1 LEU 383 HB2 0.12 -0.04 0.07 -0.04 1.64 1.75 2x49A1 LEU 383 HB3 0.05 0.14 0.12 -0.04 1.64 1.91 2x49A1 LEU 383 HG 0.02 0.03 -0.29 -0.04 1.64 1.36 2x49A1 LEU 383 HD13 0.19 -0.02 -0.03 -0.04 0.93 1.03 2x49A1 LEU 383 HD23 -0.04 -0.01 -0.10 -0.04 0.89 0.70 2x49A1 ARG 384 H 0.05 0.40 -0.26 -0.55 8.46 8.10 2x49A1 ARG 384 HA 0.08 0.04 0.35 -0.75 4.34 4.05 2x49A1 ARG 384 HB2 0.02 0.06 0.15 -0.04 1.90 2.09 2x49A1 ARG 384 HB3 0.01 -0.03 0.02 -0.04 1.80 1.76 2x49A1 ARG 384 HG2 -0.05 0.04 -0.04 -0.04 1.67 1.58 2x49A1 ARG 384 HG3 -0.01 0.12 0.06 -0.04 1.67 1.80 2x49A1 ARG 384 HD2 -0.03 -0.16 -0.00 -0.04 3.22 2.98 2x49A1 ARG 384 HD3 -0.02 -0.06 -0.03 -0.04 3.22 3.06 2x49A1 SER 385 H 0.07 0.52 -0.02 -0.55 8.46 8.48 2x49A1 SER 385 HA 0.14 0.04 0.31 -0.75 4.49 4.24 2x49A1 SER 385 HB2 0.07 -0.03 0.02 -0.04 3.95 3.97 2x49A1 SER 385 HB3 0.05 -0.00 0.09 -0.04 3.93 4.03 2x49A1 GLN 386 H 0.06 0.62 -0.12 -0.55 8.47 8.49 2x49A1 GLN 386 HA 0.00 0.01 0.40 -0.75 4.36 4.02 2x49A1 GLN 386 HB2 -0.22 0.02 0.12 -0.04 2.15 2.02 2x49A1 GLN 386 HB3 -0.37 0.07 0.07 -0.04 2.02 1.75 2x49A1 GLN 386 HG2 -0.64 -0.02 -0.02 -0.04 2.40 1.68 2x49A1 GLN 386 HG3 -0.12 -0.00 -0.03 -0.04 2.39 2.19 2x49A1 GLN 386 HE21 -0.06 0.00 -0.00 -0.04 6.97 6.87 2x49A1 GLN 386 HE22 -0.06 0.02 0.01 -0.04 7.69 7.62 2x49A1 PHE 387 H 0.37 0.49 -0.26 -0.55 8.34 8.39 2x49A1 PHE 387 HA 0.40 0.02 0.32 -0.75 4.62 4.60 2x49A1 PHE 387 HB2 0.23 0.14 0.13 -0.04 3.15 3.61 2x49A1 PHE 387 HB3 0.17 0.03 0.09 -0.04 3.06 3.31 2x49A1 PHE 387 HD2 0.14 0.07 -0.16 -0.04 7.28 7.29 2x49A1 PHE 387 HE2 -0.08 0.06 -0.10 -0.04 7.38 7.22 2x49A1 PHE 387 HZ -0.23 0.05 -0.22 -0.04 7.32 6.88 2x49A1 PHE 388 H 0.41 0.41 -0.24 -0.55 8.34 8.37 2x49A1 PHE 388 HA 0.17 0.12 0.39 -0.75 4.62 4.55 2x49A1 PHE 388 HB2 0.13 0.03 0.07 -0.04 3.15 3.34 2x49A1 PHE 388 HB3 0.09 0.15 0.13 -0.04 3.06 3.38 2x49A1 PHE 388 HD2 0.09 0.01 -0.27 -0.04 7.28 7.07 2x49A1 PHE 388 HE2 0.08 0.03 -0.15 -0.04 7.38 7.29 2x49A1 PHE 388 HZ 0.07 -0.01 -0.07 -0.04 7.32 7.27 2x49A1 ILE 389 H 0.10 0.41 -0.23 -0.55 8.25 7.98 2x49A1 ILE 389 HA -0.24 -0.00 0.38 -0.75 4.18 3.56 2x49A1 ILE 389 HB -0.03 0.11 0.19 -0.04 1.89 2.12 2x49A1 ILE 389 HG12 -0.04 -0.05 0.02 -0.04 1.49 1.39 2x49A1 ILE 389 HG13 0.05 0.08 0.06 -0.04 1.21 1.36 2x49A1 ILE 389 HG23 -0.08 -0.02 -0.08 -0.04 0.93 0.71 2x49A1 ILE 389 HD13 0.01 -0.03 -0.05 -0.04 0.88 0.77 2x49A1 ASP 390 H -0.08 0.47 -0.24 -0.55 8.40 8.00 2x49A1 ASP 390 HA -0.27 0.02 0.17 -0.75 4.63 3.80 2x49A1 ASP 390 HB2 -0.26 0.04 0.10 -0.04 2.71 2.55 2x49A1 ASP 390 HB3 -0.74 -0.01 -0.01 -0.04 2.70 1.91 2x49A1 TYR 391 H -0.19 0.41 -0.09 -0.55 8.29 7.87 2x49A1 TYR 391 HA -0.19 0.12 0.98 -0.75 4.56 4.71 2x49A1 TYR 391 HB2 -0.64 0.12 0.02 -0.04 3.06 2.52 2x49A1 TYR 391 HB3 -0.25 -0.05 0.01 -0.04 2.98 2.65 2x49A1 TYR 391 HD2 -0.80 0.01 -0.13 -0.04 7.15 6.18 2x49A1 TYR 391 HE2 -0.22 0.02 -0.14 -0.04 6.85 6.47 2x49A1 GLY 392 H -0.12 0.47 0.05 -0.55 8.43 8.28 2x49A1 GLY 392 HA2 -0.30 0.16 0.32 -0.51 4.01 3.68 2x49A1 GLY 392 HA3 -0.05 -0.05 0.27 -0.51 4.01 3.67 2x49A1 VAL 393 H 0.26 0.16 -0.22 -0.55 8.24 7.89 2x49A1 VAL 393 HA 0.41 0.14 0.75 -0.75 4.13 4.68 2x49A1 VAL 393 HB 0.38 -0.04 0.01 -0.04 2.12 2.43 2x49A1 VAL 393 HG13 -0.08 0.01 -0.27 -0.04 0.97 0.59 2x49A1 VAL 393 HG23 0.30 0.01 -0.29 -0.04 0.95 0.93 2x49A1 ARG 394 H 0.29 0.11 0.09 -0.55 8.46 8.40 2x49A1 ARG 394 HA 0.16 0.11 0.59 -0.75 4.34 4.44 2x49A1 ARG 394 HB2 0.04 -0.05 0.07 -0.04 1.90 1.92 2x49A1 ARG 394 HB3 -0.06 0.11 0.02 -0.04 1.80 1.83 2x49A1 ARG 394 HG2 -0.04 -0.07 -0.07 -0.04 1.67 1.45 2x49A1 ARG 394 HG3 -0.13 -0.01 -0.00 -0.04 1.67 1.48 2x49A1 ARG 394 HD2 -0.28 0.03 -0.03 -0.04 3.22 2.90 2x49A1 ARG 394 HD3 -0.67 0.03 -0.11 -0.04 3.22 2.43 2x49A1 LEU 395 H 0.01 0.10 0.15 -0.55 8.37 8.09 2x49A1 LEU 395 HA -0.42 0.19 0.83 -0.75 4.35 4.20 2x49A1 LEU 395 HB2 -0.17 -0.06 0.03 -0.04 1.64 1.40 2x49A1 LEU 395 HB3 -0.38 0.09 0.05 -0.04 1.64 1.36 2x49A1 LEU 395 HG -0.40 -0.03 -0.05 -0.04 1.64 1.12 2x49A1 LEU 395 HD13 -0.36 -0.02 -0.13 -0.04 0.93 0.38 2x49A1 LEU 395 HD23 -1.32 0.01 -0.09 -0.04 0.89 -0.55 2x49A1 PRO 396 HA -0.05 -0.00 0.54 -0.51 4.44 4.41 2x49A1 PRO 396 HB2 -0.07 -0.02 0.01 -0.04 2.28 2.16 2x49A1 PRO 396 HB3 -0.03 0.20 0.09 -0.04 2.02 2.24 2x49A1 PRO 396 HG2 -0.05 0.09 0.12 -0.04 2.03 2.14 2x49A1 PRO 396 HG3 0.02 0.06 0.20 -0.04 2.03 2.28 2x49A1 PRO 396 HD2 -0.38 0.04 0.16 -0.04 3.68 3.46 2x49A1 PRO 396 HD3 -0.50 0.15 0.21 -0.04 3.65 3.46 2x49A1 GLU 397 H -0.04 0.12 0.05 -0.55 8.60 8.19 2x49A1 GLU 397 HA -0.04 0.03 0.45 -0.75 4.29 3.98 2x49A1 GLU 397 HB2 -0.02 -0.00 0.05 -0.04 2.09 2.08 2x49A1 GLU 397 HB3 -0.02 0.01 -0.00 -0.04 1.99 1.93 2x49A1 GLU 397 HG2 -0.03 -0.01 0.03 -0.04 2.34 2.30 2x49A1 GLU 397 HG3 -0.02 0.04 0.01 -0.04 2.34 2.33 2x49A1 VAL 398 H -0.03 0.14 0.11 -0.55 8.24 7.91 2x49A1 VAL 398 HA -0.04 0.28 0.88 -0.75 4.13 4.50 2x49A1 VAL 398 HB -0.03 -0.10 0.15 -0.04 2.12 2.10 2x49A1 VAL 398 HG13 -0.02 -0.03 -0.23 -0.04 0.97 0.65 2x49A1 VAL 398 HG23 -0.07 0.05 -0.12 -0.04 0.95 0.78 2x49A1 LEU 399 H -0.02 0.80 0.22 -0.55 8.37 8.82 2x49A1 LEU 399 HA -0.01 0.09 0.86 -0.75 4.35 4.53 2x49A1 LEU 399 HB2 -0.01 -0.02 0.02 -0.04 1.64 1.59 2x49A1 LEU 399 HB3 -0.01 0.02 0.02 -0.04 1.64 1.62 2x49A1 LEU 399 HG -0.01 0.08 -0.17 -0.04 1.64 1.50 2x49A1 LEU 399 HD13 -0.01 0.00 -0.09 -0.04 0.93 0.79 2x49A1 LEU 399 HD23 -0.01 0.01 -0.14 -0.04 0.89 0.70 2x49A1 LEU 400 H -0.01 0.15 0.14 -0.55 8.37 8.11 2x49A1 LEU 400 HA -0.01 0.29 1.01 -0.75 4.35 4.89 2x49A1 LEU 400 HB2 -0.02 -0.03 0.05 -0.04 1.64 1.61 2x49A1 LEU 400 HB3 -0.02 0.01 -0.02 -0.04 1.64 1.57 2x49A1 LEU 400 HG -0.01 -0.01 -0.05 -0.04 1.64 1.52 2x49A1 LEU 400 HD13 -0.02 -0.02 -0.09 -0.04 0.93 0.76 2x49A1 LEU 400 HD23 -0.01 0.01 -0.19 -0.04 0.89 0.66 2x49A1 ARG 401 H -0.01 0.66 0.31 -0.55 8.46 8.88 2x49A1 ARG 401 HA -0.01 0.11 0.76 -0.75 4.34 4.44 2x49A1 ARG 401 HB2 -0.01 0.04 -0.20 -0.04 1.90 1.70 2x49A1 ARG 401 HB3 -0.00 -0.01 -0.07 -0.04 1.80 1.67 2x49A1 ARG 401 HG2 -0.01 0.10 -0.20 -0.04 1.67 1.53 2x49A1 ARG 401 HG3 -0.01 -0.04 0.07 -0.04 1.67 1.65 2x49A1 ARG 401 HD2 -0.00 -0.02 -0.10 -0.04 3.22 3.06 2x49A1 ARG 401 HD3 -0.00 0.00 -0.03 -0.04 3.22 3.14 2x49A1 ASP 402 H -0.01 0.14 0.12 -0.55 8.40 8.11 2x49A1 ASP 402 HA -0.02 0.22 0.75 -0.75 4.63 4.83 2x49A1 ASP 402 HB2 -0.01 0.01 0.15 -0.04 2.71 2.82 2x49A1 ASP 402 HB3 -0.02 -0.03 0.04 -0.04 2.70 2.65 2x49A1 GLY 403 H -0.01 0.62 0.27 -0.55 8.43 8.76 2x49A1 GLY 403 HA2 -0.01 0.10 0.73 -0.51 4.01 4.32 2x49A1 GLY 403 HA3 -0.00 0.02 0.21 -0.51 4.01 3.73 2x49A1 GLU 404 H -0.01 0.20 0.14 -0.55 8.60 8.38 2x49A1 GLU 404 HA -0.01 -0.02 0.43 -0.75 4.29 3.94 2x49A1 GLU 404 HB2 -0.01 0.02 0.13 -0.04 2.09 2.19 2x49A1 GLU 404 HB3 -0.01 0.03 0.01 -0.04 1.99 1.99 2x49A1 GLU 404 HG2 -0.01 0.03 0.04 -0.04 2.34 2.36 2x49A1 GLU 404 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.31 2x49A1 GLY 405 H -0.01 0.10 0.20 -0.55 8.43 8.17 2x49A1 GLY 405 HA2 -0.01 -0.01 0.32 -0.51 4.01 3.81 2x49A1 GLY 405 HA3 -0.01 0.08 0.27 -0.51 4.01 3.85 2x49A1 LEU 406 H -0.01 0.33 -0.48 -0.55 8.37 7.66 2x49A1 LEU 406 HA -0.02 0.03 0.46 -0.75 4.35 4.06 2x49A1 LEU 406 HB2 -0.01 -0.08 0.02 -0.04 1.64 1.52 2x49A1 LEU 406 HB3 -0.02 0.11 -0.06 -0.04 1.64 1.63 2x49A1 LEU 406 HG -0.01 0.04 -0.25 -0.04 1.64 1.38 2x49A1 LEU 406 HD13 0.00 0.02 -0.37 -0.04 0.93 0.54 2x49A1 LEU 406 HD23 -0.01 -0.01 -0.18 -0.04 0.89 0.65 2x49A1 ASP 407 H -0.03 0.11 0.16 -0.55 8.40 8.09 2x49A1 ASP 407 HA -0.02 0.16 0.60 -0.75 4.63 4.61 2x49A1 ASP 407 HB2 -0.03 -0.08 0.19 -0.04 2.71 2.75 2x49A1 ASP 407 HB3 -0.03 0.12 0.13 -0.04 2.70 2.88 2x49A1 ASP 408 H -0.03 0.18 0.13 -0.55 8.40 8.13 2x49A1 ASP 408 HA -0.01 0.09 0.30 -0.75 4.63 4.26 2x49A1 ASP 408 HB2 -0.00 0.01 0.09 -0.04 2.71 2.76 2x49A1 ASP 408 HB3 0.01 0.01 0.11 -0.04 2.70 2.80 2x49A1 ASN 409 H -0.09 0.02 -0.66 -0.55 8.53 7.26 2x49A1 ASN 409 HA -0.04 0.25 0.92 -0.75 4.76 5.14 2x49A1 ASN 409 HB2 -0.53 -0.01 -0.04 -0.04 2.88 2.26 2x49A1 ASN 409 HB3 -0.99 0.04 -0.02 -0.04 2.79 1.78 2x49A1 ASN 409 HD21 0.04 0.03 -0.09 -0.04 7.03 6.96 2x49A1 ASN 409 HD22 -0.07 0.02 -0.08 -0.04 7.74 7.57 2x49A1 SER 410 H -0.02 0.30 -0.11 -0.55 8.46 8.09 2x49A1 SER 410 HA -0.15 0.34 1.04 -0.75 4.49 4.97 2x49A1 SER 410 HB2 -0.05 -0.04 0.00 -0.04 3.95 3.82 2x49A1 SER 410 HB3 -0.06 0.08 -0.05 -0.04 3.93 3.86 2x49A1 ILE 411 H 0.02 0.68 0.32 -0.55 8.25 8.72 2x49A1 ILE 411 HA 0.06 0.30 0.94 -0.75 4.18 4.72 2x49A1 ILE 411 HB 0.10 -0.07 0.00 -0.04 1.89 1.89 2x49A1 ILE 411 HG12 0.14 -0.08 -0.64 -0.04 1.49 0.88 2x49A1 ILE 411 HG13 0.12 -0.04 -0.17 -0.04 1.21 1.07 2x49A1 ILE 411 HG23 0.07 0.01 -0.16 -0.04 0.93 0.81 2x49A1 ILE 411 HD13 0.14 0.01 -0.02 -0.04 0.88 0.97 2x49A1 VAL 412 H 0.06 0.58 0.32 -0.55 8.24 8.65 2x49A1 VAL 412 HA 0.10 0.24 1.09 -0.75 4.13 4.80 2x49A1 VAL 412 HB 0.02 -0.10 0.10 -0.04 2.12 2.10 2x49A1 VAL 412 HG13 0.00 0.02 -0.17 -0.04 0.97 0.78 2x49A1 VAL 412 HG23 0.00 0.00 -0.11 -0.04 0.95 0.80 2x49A1 LEU 413 H 0.13 0.69 0.35 -0.55 8.37 9.00 2x49A1 LEU 413 HA 0.07 0.26 1.08 -0.75 4.35 5.01 2x49A1 LEU 413 HB2 0.25 -0.02 0.01 -0.04 1.64 1.83 2x49A1 LEU 413 HB3 0.27 -0.02 0.18 -0.04 1.64 2.02 2x49A1 LEU 413 HG 0.06 -0.04 -0.42 -0.04 1.64 1.21 2x49A1 LEU 413 HD13 0.01 0.04 -0.04 -0.04 0.93 0.90 2x49A1 LEU 413 HD23 0.12 0.01 -0.11 -0.04 0.89 0.87 2x49A1 LEU 414 H 0.03 0.76 0.35 -0.55 8.37 8.96 2x49A1 LEU 414 HA 0.02 0.29 0.91 -0.75 4.35 4.81 2x49A1 LEU 414 HB2 0.01 -0.07 0.03 -0.04 1.64 1.57 2x49A1 LEU 414 HB3 0.01 -0.05 -0.36 -0.04 1.64 1.20 2x49A1 LEU 414 HG 0.01 -0.01 -0.24 -0.04 1.64 1.37 2x49A1 LEU 414 HD13 0.00 0.02 -0.20 -0.04 0.93 0.71 2x49A1 LEU 414 HD23 0.01 -0.00 -0.49 -0.04 0.89 0.37 2x49A1 ILE 415 H 0.02 0.58 0.19 -0.55 8.25 8.49 2x49A1 ILE 415 HA 0.02 0.16 0.81 -0.75 4.18 4.42 2x49A1 ILE 415 HB 0.03 0.03 0.11 -0.04 1.89 2.01 2x49A1 ILE 415 HG12 0.02 0.05 -0.04 -0.04 1.49 1.48 2x49A1 ILE 415 HG13 0.03 -0.12 -0.33 -0.04 1.21 0.75 2x49A1 ILE 415 HG23 0.06 0.03 -0.03 -0.04 0.93 0.94 2x49A1 ILE 415 HD13 0.06 0.02 -0.06 -0.04 0.88 0.86 2x49A1 ASN 416 H 0.02 0.33 0.07 -0.55 8.53 8.40 2x49A1 ASN 416 HA 0.02 0.09 0.32 -0.75 4.76 4.43 2x49A1 ASN 416 HB2 0.01 0.23 0.05 -0.04 2.88 3.13 2x49A1 ASN 416 HB3 0.01 -0.02 0.23 -0.04 2.79 2.96 2x49A1 ASN 416 HD21 0.03 0.04 -0.04 -0.04 7.03 7.02 2x49A1 ASN 416 HD22 0.02 0.03 -0.12 -0.04 7.74 7.63 2x49A1 GLU 417 H 0.01 0.09 -0.43 -0.55 8.60 7.72 2x49A1 GLU 417 HA 0.00 -0.03 0.12 -0.75 4.29 3.63 2x49A1 GLU 417 HB2 0.00 0.16 -0.42 -0.04 2.09 1.80 2x49A1 GLU 417 HB3 0.00 -0.03 0.12 -0.04 1.99 2.04 2x49A1 GLU 417 HG2 0.00 -0.04 -0.03 -0.04 2.34 2.23 2x49A1 GLU 417 HG3 0.00 0.02 -0.12 -0.04 2.34 2.19 2x49A1 ILE 418 H 0.01 0.38 -0.84 -0.55 8.25 7.25 2x49A1 ILE 418 HA 0.00 0.10 0.88 -0.75 4.18 4.41 2x49A1 ILE 418 HB 0.01 0.15 0.07 -0.04 1.89 2.08 2x49A1 ILE 418 HG12 0.00 -0.05 -0.05 -0.04 1.49 1.34 2x49A1 ILE 418 HG13 0.00 0.25 -0.20 -0.04 1.21 1.22 2x49A1 ILE 418 HG23 -0.00 0.03 -0.07 -0.04 0.93 0.84 2x49A1 ILE 418 HD13 0.00 -0.02 0.00 -0.04 0.88 0.83 2x49A1 ARG 419 H -0.00 0.12 0.09 -0.55 8.46 8.11 2x49A1 ARG 419 HA 0.00 0.04 0.47 -0.75 4.34 4.10 2x49A1 ARG 419 HB2 -0.01 0.01 0.10 -0.04 1.90 1.95 2x49A1 ARG 419 HB3 -0.02 -0.00 -0.11 -0.04 1.80 1.62 2x49A1 ARG 419 HG2 -0.00 -0.03 -0.09 -0.04 1.67 1.51 2x49A1 ARG 419 HG3 -0.00 0.00 -0.03 -0.04 1.67 1.60 2x49A1 ARG 419 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.18 2x49A1 ARG 419 HD3 -0.01 0.02 -0.04 -0.04 3.22 3.15 2x49A1 VAL 420 H 0.00 0.56 0.45 -0.55 8.24 8.70 2x49A1 VAL 420 HA -0.01 0.17 0.85 -0.75 4.13 4.37 2x49A1 VAL 420 HB 0.03 0.04 0.13 -0.04 2.12 2.27 2x49A1 VAL 420 HG13 0.01 -0.00 -0.15 -0.04 0.97 0.79 2x49A1 VAL 420 HG23 0.02 0.02 -0.03 -0.04 0.95 0.91 2x49A1 GLU 421 H -0.03 0.27 0.32 -0.55 8.60 8.62 2x49A1 GLU 421 HA -0.18 0.14 0.63 -0.75 4.29 4.13 2x49A1 GLU 421 HB2 -0.20 -0.05 -0.09 -0.04 2.09 1.71 2x49A1 GLU 421 HB3 -0.99 -0.02 -0.20 -0.04 1.99 0.74 2x49A1 GLU 421 HG2 -0.12 0.18 -0.15 -0.04 2.34 2.21 2x49A1 GLU 421 HG3 -0.23 -0.01 -0.08 -0.04 2.34 1.98 2x49A1 GLN 422 H -0.23 0.27 0.16 -0.55 8.47 8.12 2x49A1 GLN 422 HA -0.07 0.20 1.12 -0.75 4.36 4.85 2x49A1 GLN 422 HB2 -0.06 -0.03 0.01 -0.04 2.15 2.03 2x49A1 GLN 422 HB3 -0.08 0.00 0.11 -0.04 2.02 2.01 2x49A1 GLN 422 HG2 -0.07 0.00 -0.23 -0.04 2.40 2.07 2x49A1 GLN 422 HG3 -0.03 0.09 -0.06 -0.04 2.39 2.35 2x49A1 GLN 422 HE21 -0.03 -0.01 -0.08 -0.04 6.97 6.82 2x49A1 GLN 422 HE22 -0.06 -0.01 -0.10 -0.04 7.69 7.48 2x49A1 PHE 423 H 0.13 0.77 0.35 -0.55 8.34 9.04 2x49A1 PHE 423 HA -0.09 0.16 0.75 -0.75 4.62 4.68 2x49A1 PHE 423 HB2 -0.08 -0.06 -0.03 -0.04 3.15 2.93 2x49A1 PHE 423 HB3 -0.11 0.03 -0.13 -0.04 3.06 2.81 2x49A1 PHE 423 HD2 -0.05 0.02 -0.14 -0.04 7.28 7.08 2x49A1 PHE 423 HE2 -0.03 0.04 -0.15 -0.04 7.38 7.21 2x49A1 PHE 423 HZ -0.02 0.07 -0.16 -0.04 7.32 7.17 2x49A1 THR 424 H -0.19 0.22 0.11 -0.55 8.28 7.88 2x49A1 THR 424 HA -0.38 0.30 1.04 -0.75 4.39 4.59 2x49A1 THR 424 HB -0.95 -0.02 0.13 -0.04 4.32 3.44 2x49A1 THR 424 HG23 -0.61 -0.01 -0.15 -0.04 1.22 0.41 2x49A1 VAL 425 H -0.54 0.56 0.02 -0.55 8.24 7.72 2x49A1 VAL 425 HA -0.45 0.15 0.72 -0.75 4.13 3.79 2x49A1 VAL 425 HB -0.90 -0.02 -0.05 -0.04 2.12 1.12 2x49A1 VAL 425 HG13 -0.63 -0.02 -0.26 -0.04 0.97 0.02 2x49A1 VAL 425 HG23 -0.15 0.01 -0.31 -0.04 0.95 0.46 2x49A1 TYR 426 H -2.12 0.22 -0.07 -0.55 8.29 5.77 2x49A1 TYR 426 HA -0.54 0.09 0.67 -0.75 4.56 4.03 2x49A1 TYR 426 HB2 -1.59 0.03 0.04 -0.04 3.06 1.50 2x49A1 TYR 426 HB3 -0.44 -0.05 -0.01 -0.04 2.98 2.43 2x49A1 TYR 426 HD2 -1.07 -0.01 -0.12 -0.04 7.15 5.91 2x49A1 TYR 426 HE2 -0.23 0.03 -0.14 -0.04 6.85 6.47 2x49A1 PHE 427 H -0.25 0.35 0.11 -0.55 8.34 8.00 2x49A1 PHE 427 HA 0.01 -0.01 0.09 -0.75 4.62 3.95 2x49A1 PHE 427 HB2 -0.04 0.02 0.10 -0.04 3.15 3.19 2x49A1 PHE 427 HB3 0.00 0.00 0.03 -0.04 3.06 3.05 2x49A1 PHE 427 HD2 -0.06 0.03 0.08 -0.04 7.28 7.29 2x49A1 PHE 427 HE2 -0.07 -0.01 -0.06 -0.04 7.38 7.21 2x49A1 PHE 427 HZ -0.06 0.01 -0.11 -0.04 7.32 7.12 2x49A1 ASP 428 H 0.12 0.01 -0.35 -0.55 8.40 7.64 2x49A1 ASP 428 HA 0.20 0.18 0.67 -0.75 4.63 4.93 2x49A1 ASP 428 HB2 0.11 -0.01 -0.00 -0.04 2.71 2.77 2x49A1 ASP 428 HB3 0.11 0.01 0.14 -0.04 2.70 2.92 2x49A1 LEU 429 H 0.16 0.52 -0.19 -0.55 8.37 8.30 2x49A1 LEU 429 HA 0.17 0.10 0.83 -0.75 4.35 4.69 2x49A1 LEU 429 HB2 0.27 0.01 -0.02 -0.04 1.64 1.86 2x49A1 LEU 429 HB3 0.24 0.11 0.09 -0.04 1.64 2.04 2x49A1 LEU 429 HG 0.06 -0.13 -0.22 -0.04 1.64 1.31 2x49A1 LEU 429 HD13 -0.18 0.01 -0.14 -0.04 0.93 0.57 2x49A1 LEU 429 HD23 0.10 0.04 -0.22 -0.04 0.89 0.76 2x49A1 MET 430 H 0.16 0.61 0.31 -0.55 8.47 9.00 2x49A1 MET 430 HA 0.10 0.15 0.89 -0.75 4.52 4.91 2x49A1 MET 430 HB2 -0.05 -0.00 -0.05 -0.04 2.15 2.00 2x49A1 MET 430 HB3 -0.06 0.04 -0.13 -0.04 2.03 1.84 2x49A1 MET 430 HG2 -0.65 -0.08 -0.31 -0.04 2.63 1.55 2x49A1 MET 430 HG3 -0.27 -0.00 -0.13 -0.04 2.56 2.12 2x49A1 MET 430 HE3 -0.02 0.01 -0.23 -0.04 2.10 1.82 2x49A1 ARG 431 H -0.19 0.68 0.30 -0.55 8.46 8.70 2x49A1 ARG 431 HA -0.60 0.22 0.96 -0.75 4.34 4.17 2x49A1 ARG 431 HB2 -1.82 -0.06 0.01 -0.04 1.90 -0.00 2x49A1 ARG 431 HB3 -0.48 -0.03 0.14 -0.04 1.80 1.39 2x49A1 ARG 431 HG2 -0.32 0.02 -0.40 -0.04 1.67 0.94 2x49A1 ARG 431 HG3 -0.90 0.07 0.01 -0.04 1.67 0.82 2x49A1 ARG 431 HD2 -0.34 -0.03 -0.05 -0.04 3.22 2.76 2x49A1 ARG 431 HD3 -0.23 -0.03 -0.06 -0.04 3.22 2.86 2x49A1 VAL 432 H -0.14 0.68 0.37 -0.55 8.24 8.59 2x49A1 VAL 432 HA 0.01 0.14 0.76 -0.75 4.13 4.29 2x49A1 VAL 432 HB 0.17 0.00 0.16 -0.04 2.12 2.41 2x49A1 VAL 432 HG13 0.07 -0.02 -0.19 -0.04 0.97 0.79 2x49A1 VAL 432 HG23 0.04 0.00 -0.11 -0.04 0.95 0.84 2x49A1 VAL 433 H 0.02 0.61 0.30 -0.55 8.24 8.61 2x49A1 VAL 433 HA 0.02 0.03 0.32 -0.75 4.13 3.74 2x49A1 VAL 433 HB 0.02 -0.01 0.11 -0.04 2.12 2.20 2x49A1 VAL 433 HG13 0.02 0.02 -0.05 -0.04 0.97 0.91 2x49A1 VAL 433 HG23 -0.03 0.00 -0.10 -0.04 0.95 0.79 2x49A1 ASN 434 H 0.11 0.06 0.00 -0.55 8.53 8.16 2x49A1 ASN 434 HA 0.07 0.25 0.82 -0.75 4.76 5.15 2x49A1 ASN 434 HB2 0.00 0.05 0.15 -0.04 2.88 3.04 2x49A1 ASN 434 HB3 0.02 0.04 0.05 -0.04 2.79 2.86 2x49A1 ASN 434 HD21 -0.12 0.22 0.15 -0.04 7.03 7.23 2x49A1 ASN 434 HD22 -0.08 0.03 0.06 -0.04 7.74 7.71 2x49A1 TYR 435 H 0.20 0.35 -0.48 -0.55 8.29 7.80 2x49A1 TYR 435 HA 0.02 -0.10 0.31 -0.75 4.56 4.04 2x49A1 TYR 435 HB2 -0.09 0.09 0.12 -0.04 3.06 3.15 2x49A1 TYR 435 HB3 -0.23 0.22 0.06 -0.04 2.98 2.99 2x49A1 TYR 435 HD2 -0.54 -0.01 -0.15 -0.04 7.15 6.41 2x49A1 TYR 435 HE2 -0.39 -0.04 -0.15 -0.04 6.85 6.23 2x49A1 SER 436 H -0.60 0.14 0.24 -0.55 8.46 7.69 2x49A1 SER 436 HA -0.29 0.20 0.23 -0.75 4.49 3.88 2x49A1 SER 436 HB2 -0.13 -0.03 0.22 -0.04 3.95 3.97 2x49A1 SER 436 HB3 -0.07 0.24 0.08 -0.04 3.93 4.14 2x49A1 ASP 437 H -0.21 0.29 0.15 -0.55 8.40 8.08 2x49A1 ASP 437 HA -0.18 0.11 0.31 -0.75 4.63 4.11 2x49A1 ASP 437 HB2 -0.10 0.03 0.11 -0.04 2.71 2.71 2x49A1 ASP 437 HB3 -0.08 0.02 0.04 -0.04 2.70 2.64 2x49A1 GLU 438 H -0.24 0.07 -0.45 -0.55 8.60 7.44 2x49A1 GLU 438 HA -0.31 0.08 0.42 -0.75 4.29 3.72 2x49A1 GLU 438 HB2 -0.16 0.04 0.07 -0.04 2.09 2.00 2x49A1 GLU 438 HB3 -0.11 -0.02 0.03 -0.04 1.99 1.85 2x49A1 GLU 438 HG2 0.01 0.01 -0.28 -0.04 2.34 2.04 2x49A1 GLU 438 HG3 -0.59 -0.01 -0.05 -0.04 2.34 1.64 2x49A1 VAL 439 H -0.45 0.51 -0.38 -0.55 8.24 7.37 2x49A1 VAL 439 HA -0.09 0.05 0.22 -0.75 4.13 3.55 2x49A1 VAL 439 HB -0.42 0.09 0.11 -0.04 2.12 1.86 2x49A1 VAL 439 HG13 0.07 0.00 -0.16 -0.04 0.97 0.84 2x49A1 VAL 439 HG23 -0.60 -0.01 0.05 -0.04 0.95 0.35 2x49A1 VAL 440 H -0.16 0.31 -0.16 -0.55 8.24 7.67 2x49A1 VAL 440 HA -0.00 0.35 0.57 -0.75 4.13 4.30 2x49A1 VAL 440 HB -0.04 0.09 0.14 -0.04 2.12 2.27 2x49A1 VAL 440 HG13 -0.00 -0.01 -0.05 -0.04 0.97 0.88 2x49A1 VAL 440 HG23 0.09 0.02 0.10 -0.04 0.95 1.12 2x49A1 SER 441 H -0.30 0.28 -0.30 -0.55 8.46 7.59 2x49A1 SER 441 HA -0.12 0.03 0.45 -0.75 4.49 4.10 2x49A1 SER 441 HB2 -0.64 0.36 0.18 -0.04 3.95 3.81 2x49A1 SER 441 HB3 -0.26 -0.04 0.03 -0.04 3.93 3.62 2x49A1 PHE 442 H -0.24 0.32 -0.52 -0.55 8.34 7.35 2x49A1 PHE 442 HA -0.01 0.12 0.44 -0.75 4.62 4.41 2x49A1 PHE 442 HB2 -0.03 0.07 0.03 -0.04 3.15 3.19 2x49A1 PHE 442 HB3 -0.01 -0.05 0.11 -0.04 3.06 3.07 2x49A1 PHE 442 HD2 -0.04 -0.01 -0.05 -0.04 7.28 7.14 2x49A1 PHE 442 HE2 0.02 -0.04 -0.11 -0.04 7.38 7.21 2x49A1 PHE 442 HZ 0.04 -0.01 -0.06 -0.04 7.32 7.25 2x49A1 GLY 443 H 0.04 0.38 -0.47 -0.55 8.43 7.83 2x49A1 GLY 443 HA2 0.04 0.06 0.22 -0.51 4.01 3.82 2x49A1 GLY 443 HA3 0.06 0.08 0.49 -0.51 4.01 4.13 2x49A1 ILE 444 H 0.08 0.22 -0.03 -0.55 8.25 7.97 2x49A1 ILE 444 HA 0.06 0.08 0.83 -0.75 4.18 4.39 2x49A1 ILE 444 HB 0.09 0.12 -0.02 -0.04 1.89 2.03 2x49A1 ILE 444 HG12 0.06 -0.05 -0.08 -0.04 1.49 1.37 2x49A1 ILE 444 HG13 0.10 0.07 -0.33 -0.04 1.21 1.01 2x49A1 ILE 444 HG23 0.07 -0.04 -0.25 -0.04 0.93 0.68 2x49A1 ILE 444 HD13 0.07 -0.01 -0.06 -0.04 0.88 0.83 2x49A1 ASN 445 H 0.05 0.16 0.08 -0.55 8.53 8.28 2x49A1 ASN 445 HA 0.06 0.20 0.82 -0.75 4.76 5.09 2x49A1 ASN 445 HB2 0.04 -0.07 0.18 -0.04 2.88 2.99 2x49A1 ASN 445 HB3 0.04 0.06 0.05 -0.04 2.79 2.89 2x49A1 ASN 445 HD21 0.03 0.01 -0.05 -0.04 7.03 6.98 2x49A1 ASN 445 HD22 0.03 -0.04 0.01 -0.04 7.74 7.70 2x49A1 PRO 446 HA 0.08 0.08 0.53 -0.51 4.44 4.62 2x49A1 PRO 446 HB2 0.15 0.05 -0.09 -0.04 2.28 2.35 2x49A1 PRO 446 HB3 0.15 -0.05 -0.05 -0.04 2.02 2.03 2x49A1 PRO 446 HG2 0.18 0.03 -0.10 -0.04 2.03 2.10 2x49A1 PRO 446 HG3 0.16 0.01 -0.06 -0.04 2.03 2.10 2x49A1 PRO 446 HD2 0.11 0.10 0.15 -0.04 3.68 4.00 2x49A1 PRO 446 HD3 0.14 0.22 -0.09 -0.04 3.65 3.87 2x49A1 THR 447 H 0.06 0.67 0.38 -0.55 8.28 8.84 2x49A1 THR 447 HA -0.07 0.13 0.80 -0.75 4.39 4.50 2x49A1 THR 447 HB -0.20 -0.08 0.16 -0.04 4.32 4.16 2x49A1 THR 447 HG23 -0.83 -0.01 -0.11 -0.04 1.22 0.24 2x49A1 ILE 448 H -0.03 0.22 0.15 -0.55 8.25 8.03 2x49A1 ILE 448 HA -0.15 0.37 1.10 -0.75 4.18 4.75 2x49A1 ILE 448 HB -0.06 -0.03 0.05 -0.04 1.89 1.81 2x49A1 ILE 448 HG12 -0.05 -0.01 -0.25 -0.04 1.49 1.14 2x49A1 ILE 448 HG13 0.02 0.06 -0.29 -0.04 1.21 0.95 2x49A1 ILE 448 HG23 -0.50 0.01 -0.17 -0.04 0.93 0.23 2x49A1 ILE 448 HD13 0.12 0.00 -0.07 -0.04 0.88 0.89 2x49A1 HIS 449 H 0.13 0.62 0.34 -0.55 8.41 8.95 2x49A1 HIS 449 HA 0.05 0.15 0.84 -0.75 4.63 4.91 2x49A1 HIS 449 HB2 0.19 -0.04 -0.04 -0.04 3.26 3.33 2x49A1 HIS 449 HB3 0.27 -0.02 0.05 -0.04 3.20 3.46 2x49A1 HIS 449 HD2 -0.07 -0.03 -0.16 -0.04 6.97 6.66 2x49A1 HIS 449 HE1 -0.02 -0.01 0.02 -0.04 7.75 7.70 2x49A1 GLN 450 H -0.44 0.19 0.15 -0.55 8.47 7.82 2x49A1 GLN 450 HA -0.16 0.33 1.01 -0.75 4.36 4.79 2x49A1 GLN 450 HB2 -0.13 -0.03 -0.14 -0.04 2.15 1.81 2x49A1 GLN 450 HB3 -0.13 -0.08 0.04 -0.04 2.02 1.81 2x49A1 GLN 450 HG2 -0.09 -0.04 -0.34 -0.04 2.40 1.89 2x49A1 GLN 450 HG3 -0.09 0.10 -0.31 -0.04 2.39 2.06 2x49A1 GLN 450 HE21 -0.01 -0.08 -0.04 -0.04 6.97 6.80 2x49A1 GLN 450 HE22 -0.02 0.08 -0.12 -0.04 7.69 7.58 2x49A1 GLN 451 H -0.05 0.76 0.10 -0.55 8.47 8.74 2x49A1 GLN 451 HA -0.07 0.07 0.62 -0.75 4.36 4.22 2x49A1 GLN 451 HB2 0.06 -0.02 -0.07 -0.04 2.15 2.09 2x49A1 GLN 451 HB3 0.14 -0.05 0.14 -0.04 2.02 2.21 2x49A1 GLN 451 HG2 0.01 -0.01 0.02 -0.04 2.40 2.38 2x49A1 GLN 451 HG3 -0.01 -0.00 0.04 -0.04 2.39 2.38 2x49A1 GLN 451 HE21 -0.05 0.03 0.12 -0.04 6.97 7.03 2x49A1 GLN 451 HE22 -0.05 -0.01 0.07 -0.04 7.69 7.66 2x49A1 GLY 452 H -0.03 0.13 0.07 -0.55 8.43 8.06 2x49A1 GLY 452 HA2 0.01 0.04 0.35 -0.51 4.01 3.90 2x49A1 GLY 452 HA3 0.03 0.06 0.61 -0.51 4.01 4.20 2x49A1 SER 453 H 0.15 0.12 0.21 -0.55 8.46 8.39 2x49A1 SER 453 HA 0.02 0.24 0.90 -0.75 4.49 4.91 2x49A1 SER 453 HB2 0.10 0.13 0.14 -0.04 3.95 4.29 2x49A1 SER 453 HB3 0.16 -0.05 0.03 -0.04 3.93 4.03 2x49A1 SER 454 H -0.14 0.31 0.06 -0.55 8.46 8.13 2x49A1 SER 454 HA -0.39 0.17 0.62 -0.75 4.49 4.13 2x49A1 SER 454 HB2 -0.15 0.18 0.20 -0.04 3.95 4.14 2x49A1 SER 454 HB3 -0.47 -0.01 -0.06 -0.04 3.93 3.36 2x49A1 GLN 455 H -0.27 0.24 0.08 -0.55 8.47 7.97 2x49A1 GLN 455 HA -0.24 0.24 1.01 -0.75 4.36 4.62 2x49A1 GLN 455 HB2 -0.02 0.10 0.03 -0.04 2.15 2.22 2x49A1 GLN 455 HB3 -0.56 -0.05 -0.07 -0.04 2.02 1.30 2x49A1 GLN 455 HG2 -0.16 -0.05 -0.14 -0.04 2.40 2.00 2x49A1 GLN 455 HG3 -0.07 0.10 -0.33 -0.04 2.39 2.05 2x49A1 GLN 455 HE21 0.16 -0.08 -0.08 -0.04 6.97 6.92 2x49A1 GLN 455 HE22 0.09 0.23 -0.07 -0.04 7.69 7.90 2x49A1 TYR 456 H -0.17 0.72 0.36 -0.55 8.29 8.65 2x49A1 TYR 456 HA -0.09 0.16 0.89 -0.75 4.56 4.77 2x49A1 TYR 456 HB2 0.26 -0.07 0.09 -0.04 3.06 3.30 2x49A1 TYR 456 HB3 0.05 -0.03 -0.02 -0.04 2.98 2.94 2x49A1 TYR 456 HD2 0.03 0.07 -0.14 -0.04 7.15 7.08 2x49A1 TYR 456 HE2 0.05 0.01 -0.12 -0.04 6.85 6.75 2x49A1 PHE 457 H -0.02 0.26 0.21 -0.55 8.34 8.24 2x49A1 PHE 457 HA -0.05 0.29 0.97 -0.75 4.62 5.08 2x49A1 PHE 457 HB2 -0.32 0.06 0.19 -0.04 3.15 3.05 2x49A1 PHE 457 HB3 -0.51 -0.04 -0.01 -0.04 3.06 2.46 2x49A1 PHE 457 HD2 -0.43 0.05 -0.09 -0.04 7.28 6.77 2x49A1 PHE 457 HE2 -0.16 0.08 -0.09 -0.04 7.38 7.16 2x49A1 PHE 457 HZ -0.08 0.05 -0.10 -0.04 7.32 7.14 2x49A1 TRP 458 H 0.25 0.77 0.42 -0.55 7.97 8.86 2x49A1 TRP 458 HA 0.04 0.28 1.10 -0.75 4.62 5.27 2x49A1 TRP 458 HB2 -0.18 -0.03 0.07 -0.04 3.23 3.05 2x49A1 TRP 458 HB3 -0.03 -0.04 -0.04 -0.04 3.23 3.07 2x49A1 TRP 458 HD1 0.03 0.20 -0.29 -0.04 7.22 7.11 2x49A1 TRP 458 HE1 0.13 0.08 -0.18 -0.04 10.20 10.18 2x49A1 TRP 458 HE3 0.05 -0.04 -0.47 -0.04 7.59 7.09 2x49A1 TRP 458 HZ2 -0.06 0.18 -0.02 -0.04 7.44 7.51 2x49A1 TRP 458 HZ3 0.01 0.08 -0.18 -0.04 7.13 7.00 2x49A1 TRP 458 HH2 -0.07 0.04 -0.06 -0.04 7.19 7.07 2x49A1 VAL 459 H 0.17 0.69 0.40 -0.55 8.24 8.95 2x49A1 VAL 459 HA 0.09 0.18 0.96 -0.75 4.13 4.61 2x49A1 VAL 459 HB 0.06 -0.10 0.06 -0.04 2.12 2.09 2x49A1 VAL 459 HG13 0.09 0.02 -0.28 -0.04 0.97 0.75 2x49A1 VAL 459 HG23 0.03 0.07 -0.18 -0.04 0.95 0.82 2x49A1 THR 460 H 0.07 0.16 0.16 -0.55 8.28 8.12 2x49A1 THR 460 HA 0.12 0.20 0.66 -0.75 4.39 4.62 2x49A1 THR 460 HB 0.11 -0.02 0.19 -0.04 4.32 4.55 2x49A1 THR 460 HG23 0.06 0.06 0.08 -0.04 1.22 1.38 2x49A1 HIS 461 H 0.29 0.25 0.22 -0.55 8.41 8.63 2x49A1 HIS 461 HA 0.06 0.12 0.31 -0.75 4.63 4.37 2x49A1 HIS 461 HB2 0.05 -0.02 0.18 -0.04 3.26 3.43 2x49A1 HIS 461 HB3 0.05 0.06 0.03 -0.04 3.20 3.29 2x49A1 HIS 461 HD2 0.08 0.05 0.18 -0.04 6.97 7.24 2x49A1 HIS 461 HE1 0.08 -0.02 -0.03 -0.04 7.75 7.74 2x49A1 GLU 462 H 0.13 0.08 -0.08 -0.55 8.60 8.19 2x49A1 GLU 462 HA 0.07 0.13 0.35 -0.75 4.29 4.08 2x49A1 GLU 462 HB2 0.06 0.03 0.10 -0.04 2.09 2.23 2x49A1 GLU 462 HB3 0.05 -0.03 0.08 -0.04 1.99 2.05 2x49A1 GLU 462 HG2 0.03 0.02 -0.14 -0.04 2.34 2.21 2x49A1 GLU 462 HG3 0.03 0.03 0.04 -0.04 2.34 2.40 2x49A1 GLU 463 H 0.06 0.01 -0.37 -0.55 8.60 7.75 2x49A1 GLU 463 HA 0.02 0.12 0.27 -0.75 4.29 3.95 2x49A1 GLU 463 HB2 0.05 -0.05 0.09 -0.04 2.09 2.13 2x49A1 GLU 463 HB3 0.03 0.06 -0.04 -0.04 1.99 2.00 2x49A1 GLU 463 HG2 0.04 0.12 -0.00 -0.04 2.34 2.45 2x49A1 GLU 463 HG3 0.04 -0.06 0.01 -0.04 2.34 2.28 2x49A1 GLY 464 H 0.03 0.43 -0.37 -0.55 8.43 7.98 2x49A1 GLY 464 HA2 0.01 0.01 0.23 -0.51 4.01 3.75 2x49A1 GLY 464 HA3 0.01 0.08 0.20 -0.51 4.01 3.79 2x49A1 GLU 465 H 0.03 0.40 -0.27 -0.55 8.60 8.21 2x49A1 GLU 465 HA 0.03 0.03 0.30 -0.75 4.29 3.89 2x49A1 GLU 465 HB2 0.03 0.11 0.16 -0.04 2.09 2.35 2x49A1 GLU 465 HB3 0.02 -0.00 0.03 -0.04 1.99 2.00 2x49A1 GLU 465 HG2 0.06 0.17 0.05 -0.04 2.34 2.58 2x49A1 GLU 465 HG3 0.05 -0.03 0.00 -0.04 2.34 2.32 2x49A1 LYS 466 H 0.01 0.33 -0.23 -0.55 8.42 7.98 2x49A1 LYS 466 HA -0.02 0.03 0.40 -0.75 4.32 3.97 2x49A1 LYS 466 HB2 -0.02 -0.00 0.11 -0.04 1.87 1.92 2x49A1 LYS 466 HB3 -0.03 0.14 0.10 -0.04 1.79 1.96 2x49A1 LYS 466 HG2 -0.13 0.01 -0.10 -0.04 1.46 1.20 2x49A1 LYS 466 HG3 -0.08 -0.02 0.03 -0.04 1.46 1.35 2x49A1 LYS 466 HD2 -0.07 0.03 -0.02 -0.04 1.69 1.59 2x49A1 LYS 466 HD3 -0.04 -0.02 -0.00 -0.04 1.68 1.58 2x49A1 LYS 466 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.95 2x49A1 LYS 466 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.91 2x49A1 LEU 467 H -0.01 0.49 -0.24 -0.55 8.37 8.08 2x49A1 LEU 467 HA 0.02 0.04 0.29 -0.75 4.35 3.94 2x49A1 LEU 467 HB2 -0.01 0.07 0.07 -0.04 1.64 1.73 2x49A1 LEU 467 HB3 -0.06 -0.09 -0.04 -0.04 1.64 1.41 2x49A1 LEU 467 HG -0.05 0.23 -0.00 -0.04 1.64 1.78 2x49A1 LEU 467 HD13 -0.17 -0.04 -0.13 -0.04 0.93 0.56 2x49A1 LEU 467 HD23 -0.17 -0.01 -0.07 -0.04 0.89 0.61 2x49A1 ARG 468 H 0.04 0.56 -0.24 -0.55 8.46 8.26 2x49A1 ARG 468 HA 0.08 0.21 0.31 -0.75 4.34 4.18 2x49A1 ARG 468 HB2 0.02 0.16 0.13 -0.04 1.90 2.17 2x49A1 ARG 468 HB3 0.02 -0.03 0.01 -0.04 1.80 1.76 2x49A1 ARG 468 HG2 0.04 0.00 -0.01 -0.04 1.67 1.67 2x49A1 ARG 468 HG3 0.03 0.08 -0.07 -0.04 1.67 1.66 2x49A1 ARG 468 HD2 0.02 0.02 -0.00 -0.04 3.22 3.22 2x49A1 ARG 468 HD3 0.02 -0.01 0.02 -0.04 3.22 3.21 2x49A1 GLU 469 H 0.01 0.40 -0.45 -0.55 8.60 8.02 2x49A1 GLU 469 HA -0.00 0.03 0.32 -0.75 4.29 3.88 2x49A1 GLU 469 HB2 -0.03 0.17 0.09 -0.04 2.09 2.28 2x49A1 GLU 469 HB3 -0.02 -0.06 0.11 -0.04 1.99 1.97 2x49A1 GLU 469 HG2 -0.00 0.29 0.13 -0.04 2.34 2.71 2x49A1 GLU 469 HG3 -0.01 -0.08 0.04 -0.04 2.34 2.24 2x49A1 LEU 470 H 0.04 0.34 -0.55 -0.55 8.37 7.66 2x49A1 LEU 470 HA -0.02 0.13 0.74 -0.75 4.35 4.44 2x49A1 LEU 470 HB2 0.20 0.06 0.06 -0.04 1.64 1.92 2x49A1 LEU 470 HB3 0.06 -0.06 0.13 -0.04 1.64 1.74 2x49A1 LEU 470 HG -0.09 0.04 -0.11 -0.04 1.64 1.44 2x49A1 LEU 470 HD13 -0.35 -0.03 -0.06 -0.04 0.93 0.44 2x49A1 LEU 470 HD23 -0.10 -0.00 -0.02 -0.04 0.89 0.73 2x49A1 GLY 471 H 0.01 0.38 -0.36 -0.55 8.43 7.93 2x49A1 GLY 471 HA2 -0.04 0.08 0.27 -0.51 4.01 3.81 2x49A1 GLY 471 HA3 -0.10 0.05 0.29 -0.51 4.01 3.73 2x49A1 TYR 472 H 0.10 0.27 -0.17 -0.55 8.29 7.94 2x49A1 TYR 472 HA -0.01 0.07 0.56 -0.75 4.56 4.43 2x49A1 TYR 472 HB2 -0.00 -0.02 -0.23 -0.04 3.06 2.77 2x49A1 TYR 472 HB3 0.01 -0.07 -0.13 -0.04 2.98 2.74 2x49A1 TYR 472 HD2 -0.01 0.07 -0.14 -0.04 7.15 7.02 2x49A1 TYR 472 HE2 -0.02 -0.01 -0.04 -0.04 6.85 6.74 2x49A1 VAL 473 H 0.10 0.08 0.14 -0.55 8.24 8.01 2x49A1 VAL 473 HA 0.03 0.19 0.88 -0.75 4.13 4.48 2x49A1 VAL 473 HB 0.03 -0.11 0.17 -0.04 2.12 2.17 2x49A1 VAL 473 HG13 0.00 0.00 -0.11 -0.04 0.97 0.82 2x49A1 VAL 473 HG23 -0.01 0.05 -0.03 -0.04 0.95 0.93 2x49A1 LEU 474 H 0.02 0.23 0.14 -0.55 8.37 8.21 2x49A1 LEU 474 HA -0.01 0.32 1.09 -0.75 4.35 4.99 2x49A1 LEU 474 HB2 0.01 -0.01 -0.02 -0.04 1.64 1.57 2x49A1 LEU 474 HB3 -0.02 -0.03 -0.07 -0.04 1.64 1.48 2x49A1 LEU 474 HG 0.04 0.01 -0.34 -0.04 1.64 1.31 2x49A1 LEU 474 HD13 0.01 0.04 -0.14 -0.04 0.93 0.79 2x49A1 LEU 474 HD23 0.01 -0.01 -0.23 -0.04 0.89 0.61 2x49A1 ARG 475 H -0.07 0.69 0.34 -0.55 8.46 8.87 2x49A1 ARG 475 HA -0.01 0.15 0.84 -0.75 4.34 4.57 2x49A1 ARG 475 HB2 -0.04 0.06 -0.08 -0.04 1.90 1.79 2x49A1 ARG 475 HB3 -0.10 -0.06 0.09 -0.04 1.80 1.69 2x49A1 ARG 475 HG2 0.02 0.03 -0.12 -0.04 1.67 1.56 2x49A1 ARG 475 HG3 -0.00 0.03 0.02 -0.04 1.67 1.69 2x49A1 ARG 475 HD2 -0.01 -0.04 -0.08 -0.04 3.22 3.04 2x49A1 ARG 475 HD3 0.03 0.04 -0.30 -0.04 3.22 2.94 2x49A1 ASN 476 H 0.03 0.18 0.12 -0.55 8.53 8.31 2x49A1 ASN 476 HA 0.08 0.19 0.75 -0.75 4.76 5.03 2x49A1 ASN 476 HB2 0.13 -0.01 0.18 -0.04 2.88 3.14 2x49A1 ASN 476 HB3 0.08 0.10 0.13 -0.04 2.79 3.05 2x49A1 ASN 476 HD21 0.06 0.06 0.02 -0.04 7.03 7.13 2x49A1 ASN 476 HD22 0.06 0.08 0.05 -0.04 7.74 7.88 2x49A1 ALA 477 H 0.20 0.29 0.22 -0.55 8.40 8.57 2x49A1 ALA 477 HA 0.42 0.09 0.13 -0.75 4.34 4.23 2x49A1 ALA 477 HB3 0.19 0.10 -0.02 -0.04 1.41 1.63 2x49A1 LEU 478 H 0.17 0.13 -0.08 -0.55 8.37 8.04 2x49A1 LEU 478 HA 0.16 0.09 0.37 -0.75 4.35 4.22 2x49A1 LEU 478 HB2 0.12 0.00 0.07 -0.04 1.64 1.79 2x49A1 LEU 478 HB3 0.11 0.08 0.02 -0.04 1.64 1.81 2x49A1 LEU 478 HG 0.21 -0.04 0.02 -0.04 1.64 1.79 2x49A1 LEU 478 HD13 0.09 0.03 -0.00 -0.04 0.93 1.00 2x49A1 LEU 478 HD23 0.23 0.00 -0.05 -0.04 0.89 1.04 2x49A1 ASP 479 H 0.12 0.06 -0.36 -0.55 8.40 7.67 2x49A1 ASP 479 HA 0.14 0.11 0.39 -0.75 4.63 4.51 2x49A1 ASP 479 HB2 0.07 0.04 0.08 -0.04 2.71 2.86 2x49A1 ASP 479 HB3 0.07 0.08 -0.02 -0.04 2.70 2.79 2x49A1 GLU 480 H 0.12 0.43 -0.23 -0.55 8.60 8.38 2x49A1 GLU 480 HA 0.12 0.09 0.45 -0.75 4.29 4.20 2x49A1 GLU 480 HB2 -0.00 0.00 -0.01 -0.04 2.09 2.04 2x49A1 GLU 480 HB3 0.23 0.07 0.06 -0.04 1.99 2.31 2x49A1 GLU 480 HG2 0.15 -0.03 -0.07 -0.04 2.34 2.36 2x49A1 GLU 480 HG3 0.15 -0.01 -0.25 -0.04 2.34 2.19 2x49A1 LEU 481 H 0.11 0.39 -0.26 -0.55 8.37 8.07 2x49A1 LEU 481 HA -0.08 0.01 0.17 -0.75 4.35 3.70 2x49A1 LEU 481 HB2 -0.01 -0.00 0.02 -0.04 1.64 1.60 2x49A1 LEU 481 HB3 0.08 0.08 0.13 -0.04 1.64 1.90 2x49A1 LEU 481 HG -0.04 0.03 -0.27 -0.04 1.64 1.32 2x49A1 LEU 481 HD13 -0.23 -0.02 -0.09 -0.04 0.93 0.56 2x49A1 LEU 481 HD23 0.14 -0.01 -0.10 -0.04 0.89 0.87 2x49A1 TYR 482 H 0.19 0.51 -0.21 -0.55 8.29 8.23 2x49A1 TYR 482 HA 0.01 -0.01 0.31 -0.75 4.56 4.12 2x49A1 TYR 482 HB2 0.06 -0.03 0.06 -0.04 3.06 3.10 2x49A1 TYR 482 HB3 0.07 0.10 0.12 -0.04 2.98 3.23 2x49A1 TYR 482 HD2 0.09 -0.00 -0.06 -0.04 7.15 7.13 2x49A1 TYR 482 HE2 0.15 0.07 -0.05 -0.04 6.85 6.99 2x49A1 HIS 483 H 0.21 0.45 -0.27 -0.55 8.41 8.25 2x49A1 HIS 483 HA -0.18 0.04 0.38 -0.75 4.63 4.11 2x49A1 HIS 483 HB2 0.08 0.05 0.12 -0.04 3.26 3.47 2x49A1 HIS 483 HB3 0.04 0.03 0.13 -0.04 3.20 3.36 2x49A1 HIS 483 HD2 0.02 -0.03 0.04 -0.04 6.97 6.95 2x49A1 HIS 483 HE1 0.10 0.20 -0.14 -0.04 7.75 7.86 2x49A1 CYS 484 H -0.01 0.61 -0.12 -0.55 8.50 8.42 2x49A1 CYS 484 HA -0.01 0.01 0.32 -0.75 4.58 4.15 2x49A1 CYS 484 HB2 -0.35 0.10 0.10 -0.04 2.97 2.78 2x49A1 CYS 484 HB3 -0.31 -0.06 -0.12 -0.04 2.97 2.43 2x49A1 LEU 485 H -0.31 0.58 -0.20 -0.55 8.37 7.89 2x49A1 LEU 485 HA -0.23 -0.02 0.34 -0.75 4.35 3.68 2x49A1 LEU 485 HB2 -0.18 0.11 0.12 -0.04 1.64 1.65 2x49A1 LEU 485 HB3 -0.14 -0.04 -0.04 -0.04 1.64 1.38 2x49A1 LEU 485 HG -0.55 0.07 -0.01 -0.04 1.64 1.11 2x49A1 LEU 485 HD13 -0.09 -0.03 -0.14 -0.04 0.93 0.62 2x49A1 LEU 485 HD23 -0.24 -0.02 -0.09 -0.04 0.89 0.50 2x49A1 ALA 486 H -0.30 0.71 -0.12 -0.55 8.40 8.14 2x49A1 ALA 486 HA 0.13 -0.03 0.29 -0.75 4.34 3.97 2x49A1 ALA 486 HB3 -0.21 0.02 0.05 -0.04 1.41 1.23 2x49A1 VAL 487 H -0.15 0.62 -0.14 -0.55 8.24 8.02 2x49A1 VAL 487 HA -0.03 0.06 0.42 -0.75 4.13 3.82 2x49A1 VAL 487 HB -0.09 0.06 0.15 -0.04 2.12 2.20 2x49A1 VAL 487 HG13 0.03 -0.02 -0.07 -0.04 0.97 0.87 2x49A1 VAL 487 HG23 -0.35 0.03 0.06 -0.04 0.95 0.66 2x49A1 THR 488 H 0.04 0.38 -0.31 -0.55 8.28 7.84 2x49A1 THR 488 HA 0.06 0.06 0.22 -0.75 4.39 3.98 2x49A1 THR 488 HB 0.18 0.04 0.07 -0.04 4.32 4.57 2x49A1 THR 488 HG23 0.10 -0.03 -0.12 -0.04 1.22 1.13 2x49A1 LEU 489 H 0.02 0.62 -0.12 -0.55 8.37 8.34 2x49A1 LEU 489 HA 0.05 -0.00 0.39 -0.75 4.35 4.03 2x49A1 LEU 489 HB2 -0.16 0.08 0.06 -0.04 1.64 1.58 2x49A1 LEU 489 HB3 -0.37 -0.04 -0.07 -0.04 1.64 1.11 2x49A1 LEU 489 HG -0.07 0.05 -0.00 -0.04 1.64 1.58 2x49A1 LEU 489 HD13 -0.27 -0.03 -0.14 -0.04 0.93 0.45 2x49A1 LEU 489 HD23 -0.14 -0.02 -0.06 -0.04 0.89 0.64 2x49A1 ALA 490 H 0.06 0.69 -0.15 -0.55 8.40 8.45 2x49A1 ALA 490 HA 0.07 -0.06 0.35 -0.75 4.34 3.95 2x49A1 ALA 490 HB3 -0.24 0.08 0.09 -0.04 1.41 1.30 2x49A1 ARG 491 H 0.02 0.43 -0.25 -0.55 8.46 8.12 2x49A1 ARG 491 HA 0.01 0.18 0.47 -0.75 4.34 4.24 2x49A1 ARG 491 HB2 0.03 0.09 0.14 -0.04 1.90 2.12 2x49A1 ARG 491 HB3 0.03 0.10 0.12 -0.04 1.80 2.01 2x49A1 ARG 491 HG2 0.02 -0.09 -0.11 -0.04 1.67 1.45 2x49A1 ARG 491 HG3 0.02 0.00 0.12 -0.04 1.67 1.78 2x49A1 ARG 491 HD2 0.03 -0.03 0.03 -0.04 3.22 3.21 2x49A1 ARG 491 HD3 0.04 0.11 -0.01 -0.04 3.22 3.32 2x49A1 ASN 492 H 0.05 0.34 -0.65 -0.55 8.53 7.72 2x49A1 ASN 492 HA 0.00 0.07 0.55 -0.75 4.76 4.63 2x49A1 ASN 492 HB2 0.08 0.15 0.11 -0.04 2.88 3.19 2x49A1 ASN 492 HB3 0.07 -0.14 0.17 -0.04 2.79 2.85 2x49A1 ASN 492 HD21 0.03 -0.07 -0.04 -0.04 7.03 6.91 2x49A1 ASN 492 HD22 0.05 0.51 0.04 -0.04 7.74 8.30 2x49A1 VAL 493 H -0.05 0.47 -0.57 -0.55 8.24 7.55 2x49A1 VAL 493 HA -0.65 0.06 0.20 -0.75 4.13 2.98 2x49A1 VAL 493 HB -0.08 0.27 0.08 -0.04 2.12 2.35 2x49A1 VAL 493 HG13 -0.07 0.02 0.01 -0.04 0.97 0.89 2x49A1 VAL 493 HG23 -0.24 -0.04 -0.07 -0.04 0.95 0.56 2x49A1 ASN 494 H -0.09 0.19 -0.31 -0.55 8.53 7.77 2x49A1 ASN 494 HA -0.05 0.14 0.33 -0.75 4.76 4.43 2x49A1 ASN 494 HB2 -0.03 0.05 0.03 -0.04 2.88 2.89 2x49A1 ASN 494 HB3 -0.02 -0.04 0.09 -0.04 2.79 2.78 2x49A1 ASN 494 HD21 0.01 -0.02 -0.01 -0.04 7.03 6.97 2x49A1 ASN 494 HD22 0.00 -0.04 0.02 -0.04 7.74 7.68 2x49A1 GLU 495 H -0.15 0.61 -0.41 -0.55 8.60 8.10 2x49A1 GLU 495 HA 0.00 0.02 0.49 -0.75 4.29 4.05 2x49A1 GLU 495 HB2 0.12 0.16 0.09 -0.04 2.09 2.42 2x49A1 GLU 495 HB3 0.08 -0.07 0.08 -0.04 1.99 2.04 2x49A1 GLU 495 HG2 0.01 -0.03 0.02 -0.04 2.34 2.30 2x49A1 GLU 495 HG3 0.05 -0.02 0.04 -0.04 2.34 2.36 2x49A1 TYR 496 H -0.43 0.41 -0.14 -0.55 8.29 7.58 2x49A1 TYR 496 HA 0.01 0.33 0.83 -0.75 4.56 4.97 2x49A1 TYR 496 HB2 0.01 -0.07 0.15 -0.04 3.06 3.10 2x49A1 TYR 496 HB3 -0.01 0.04 -0.08 -0.04 2.98 2.89 2x49A1 TYR 496 HD2 0.04 -0.03 -0.14 -0.04 7.15 6.97 2x49A1 TYR 496 HE2 0.01 -0.00 -0.20 -0.04 6.85 6.62 2x49A1 PHE 497 H -0.11 0.31 0.03 -0.55 8.34 8.02 2x49A1 PHE 497 HA -0.02 -0.04 0.79 -0.75 4.62 4.59 2x49A1 PHE 497 HB2 -0.07 0.09 -0.17 -0.04 3.15 2.97 2x49A1 PHE 497 HB3 -0.21 0.12 0.00 -0.04 3.06 2.93 2x49A1 PHE 497 HD2 0.03 0.02 -0.16 -0.04 7.28 7.14 2x49A1 PHE 497 HE2 0.06 0.02 -0.11 -0.04 7.38 7.31 2x49A1 PHE 497 HZ 0.06 -0.02 -0.11 -0.04 7.32 7.20 2x49A1 GLY 498 H -0.66 0.02 0.09 -0.55 8.43 7.34 2x49A1 GLY 498 HA2 -0.20 0.26 0.57 -0.51 4.01 4.12 2x49A1 GLY 498 HA3 -0.18 0.01 0.33 -0.51 4.01 3.66 2x49A1 ILE 499 H -0.11 0.25 0.15 -0.55 8.25 7.99 2x49A1 ILE 499 HA -0.10 0.12 0.20 -0.75 4.18 3.65 2x49A1 ILE 499 HB -0.03 0.02 0.10 -0.04 1.89 1.94 2x49A1 ILE 499 HG12 -0.03 0.02 0.08 -0.04 1.49 1.53 2x49A1 ILE 499 HG13 -0.01 0.05 0.02 -0.04 1.21 1.23 2x49A1 ILE 499 HG23 -0.01 0.01 -0.16 -0.04 0.93 0.73 2x49A1 ILE 499 HD13 -0.01 -0.02 -0.11 -0.04 0.88 0.70 2x49A1 GLN 500 H -0.13 0.08 -0.12 -0.55 8.47 7.76 2x49A1 GLN 500 HA -0.03 0.14 0.43 -0.75 4.36 4.14 2x49A1 GLN 500 HB2 -0.17 -0.08 0.07 -0.04 2.15 1.93 2x49A1 GLN 500 HB3 -0.06 0.11 0.01 -0.04 2.02 2.03 2x49A1 GLN 500 HG2 0.03 -0.03 0.05 -0.04 2.40 2.41 2x49A1 GLN 500 HG3 0.06 0.02 0.05 -0.04 2.39 2.47 2x49A1 GLN 500 HE21 0.03 0.05 0.01 -0.04 6.97 7.01 2x49A1 GLN 500 HE22 0.03 0.04 0.03 -0.04 7.69 7.75 2x49A1 GLU 501 H -0.28 0.02 -0.23 -0.55 8.60 7.56 2x49A1 GLU 501 HA -0.05 0.12 0.42 -0.75 4.29 4.02 2x49A1 GLU 501 HB2 -0.86 -0.02 0.16 -0.04 2.09 1.32 2x49A1 GLU 501 HB3 -0.06 0.11 0.04 -0.04 1.99 2.03 2x49A1 GLU 501 HG2 0.03 0.24 0.10 -0.04 2.34 2.67 2x49A1 GLU 501 HG3 -0.06 0.03 0.04 -0.04 2.34 2.32 2x49A1 THR 502 H -0.31 0.46 -0.10 -0.55 8.28 7.78 2x49A1 THR 502 HA 0.12 0.10 0.41 -0.75 4.39 4.26 2x49A1 THR 502 HB -0.05 0.02 0.12 -0.04 4.32 4.37 2x49A1 THR 502 HG23 0.07 -0.00 -0.14 -0.04 1.22 1.11 2x49A1 LYS 503 H -0.02 0.56 -0.21 -0.55 8.42 8.20 2x49A1 LYS 503 HA 0.03 -0.01 0.30 -0.75 4.32 3.89 2x49A1 LYS 503 HB2 0.01 -0.05 0.12 -0.04 1.87 1.91 2x49A1 LYS 503 HB3 0.02 0.10 0.19 -0.04 1.79 2.06 2x49A1 LYS 503 HG2 0.02 -0.01 -0.00 -0.04 1.46 1.43 2x49A1 LYS 503 HG3 0.03 0.02 -0.17 -0.04 1.46 1.30 2x49A1 LYS 503 HD2 0.02 -0.04 0.08 -0.04 1.69 1.71 2x49A1 LYS 503 HD3 0.02 -0.05 0.04 -0.04 1.68 1.65 2x49A1 LYS 503 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 2x49A1 LYS 503 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 2x49A1 HIS 504 H 0.12 0.33 -0.41 -0.55 8.41 7.90 2x49A1 HIS 504 HA 0.02 0.03 0.38 -0.75 4.63 4.31 2x49A1 HIS 504 HB2 0.01 0.03 0.12 -0.04 3.26 3.38 2x49A1 HIS 504 HB3 0.03 0.16 0.16 -0.04 3.20 3.52 2x49A1 HIS 504 HD2 0.08 0.03 -0.18 -0.04 6.97 6.84 2x49A1 HIS 504 HE1 0.01 0.01 -0.01 -0.04 7.75 7.72 2x49A1 MET 505 H 0.16 0.46 -0.14 -0.55 8.47 8.40 2x49A1 MET 505 HA 0.12 0.05 0.45 -0.75 4.52 4.40 2x49A1 MET 505 HB2 0.15 0.07 0.16 -0.04 2.15 2.49 2x49A1 MET 505 HB3 0.14 -0.03 0.07 -0.04 2.03 2.17 2x49A1 MET 505 HG2 0.26 0.01 0.06 -0.04 2.63 2.92 2x49A1 MET 505 HG3 0.26 0.19 0.13 -0.04 2.56 3.09 2x49A1 MET 505 HE3 0.15 -0.00 -0.01 -0.04 2.10 2.20 2x49A1 LEU 506 H 0.06 0.51 -0.24 -0.55 8.37 8.15 2x49A1 LEU 506 HA 0.05 0.02 0.33 -0.75 4.35 4.00 2x49A1 LEU 506 HB2 0.03 0.10 0.12 -0.04 1.64 1.85 2x49A1 LEU 506 HB3 0.04 -0.05 0.01 -0.04 1.64 1.60 2x49A1 LEU 506 HG 0.06 0.25 0.01 -0.04 1.64 1.92 2x49A1 LEU 506 HD13 0.04 -0.03 -0.07 -0.04 0.93 0.83 2x49A1 LEU 506 HD23 0.06 -0.01 -0.05 -0.04 0.89 0.85 2x49A1 ASP 507 H -0.02 0.48 -0.24 -0.55 8.40 8.07 2x49A1 ASP 507 HA -0.02 0.00 0.37 -0.75 4.63 4.23 2x49A1 ASP 507 HB2 -0.11 0.13 0.22 -0.04 2.71 2.91 2x49A1 ASP 507 HB3 -0.08 -0.03 0.03 -0.04 2.70 2.58 2x49A1 GLN 508 H -0.10 0.50 -0.22 -0.55 8.47 8.10 2x49A1 GLN 508 HA -0.08 0.03 0.36 -0.75 4.36 3.92 2x49A1 GLN 508 HB2 -0.00 0.14 0.17 -0.04 2.15 2.42 2x49A1 GLN 508 HB3 0.00 -0.05 0.02 -0.04 2.02 1.95 2x49A1 GLN 508 HG2 -0.15 -0.06 0.04 -0.04 2.40 2.19 2x49A1 GLN 508 HG3 -0.44 0.27 0.10 -0.04 2.39 2.27 2x49A1 GLN 508 HE21 0.26 -0.00 -0.02 -0.04 6.97 7.16 2x49A1 GLN 508 HE22 0.14 -0.02 -0.01 -0.04 7.69 7.75 2x49A1 LEU 509 H 0.02 0.40 -0.33 -0.55 8.37 7.92 2x49A1 LEU 509 HA 0.07 0.04 0.35 -0.75 4.35 4.06 2x49A1 LEU 509 HB2 0.09 0.08 0.09 -0.04 1.64 1.86 2x49A1 LEU 509 HB3 0.07 0.13 0.12 -0.04 1.64 1.92 2x49A1 LEU 509 HG 0.28 -0.09 0.02 -0.04 1.64 1.80 2x49A1 LEU 509 HD13 0.15 -0.01 -0.09 -0.04 0.93 0.93 2x49A1 LEU 509 HD23 0.10 -0.00 -0.10 -0.04 0.89 0.84 2x49A1 GLU 510 H 0.01 0.44 -0.35 -0.55 8.60 8.16 2x49A1 GLU 510 HA 0.04 -0.03 0.09 -0.75 4.29 3.64 2x49A1 GLU 510 HB2 0.02 0.02 0.06 -0.04 2.09 2.15 2x49A1 GLU 510 HB3 -0.01 0.19 0.12 -0.04 1.99 2.25 2x49A1 GLU 510 HG2 -0.00 0.03 -0.24 -0.04 2.34 2.09 2x49A1 GLU 510 HG3 0.02 -0.10 0.06 -0.04 2.34 2.27 2x49A1 ALA 511 H -0.04 0.34 -0.53 -0.55 8.40 7.63 2x49A1 ALA 511 HA -0.05 0.00 0.30 -0.75 4.34 3.84 2x49A1 ALA 511 HB3 -0.05 0.05 0.09 -0.04 1.41 1.46 2x49A1 LYS 512 H -0.12 0.23 -0.85 -0.55 8.42 7.12 2x49A1 LYS 512 HA -0.34 0.16 0.92 -0.75 4.32 4.32 2x49A1 LYS 512 HB2 -0.43 0.06 0.11 -0.04 1.87 1.57 2x49A1 LYS 512 HB3 -0.98 -0.07 0.04 -0.04 1.79 0.74 2x49A1 LYS 512 HG2 -0.20 0.02 -0.14 -0.04 1.46 1.10 2x49A1 LYS 512 HG3 -0.14 0.11 -0.16 -0.04 1.46 1.23 2x49A1 LYS 512 HD2 -0.15 -0.05 -0.01 -0.04 1.69 1.45 2x49A1 LYS 512 HD3 -0.06 -0.01 -0.03 -0.04 1.68 1.53 2x49A1 LYS 512 HE2 -0.00 0.10 -0.08 -0.04 2.99 2.97 2x49A1 LYS 512 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 2x49A1 PHE 513 H -0.06 0.56 0.11 -0.55 8.34 8.39 2x49A1 PHE 513 HA 0.00 0.17 0.86 -0.75 4.62 4.90 2x49A1 PHE 513 HB2 0.01 0.02 0.15 -0.04 3.15 3.28 2x49A1 PHE 513 HB3 0.00 -0.12 0.14 -0.04 3.06 3.04 2x49A1 PHE 513 HD2 0.00 -0.00 0.02 -0.04 7.28 7.26 2x49A1 PHE 513 HE2 -0.00 -0.01 -0.01 -0.04 7.38 7.32 2x49A1 PHE 513 HZ -0.00 -0.00 -0.02 -0.04 7.32 7.26 2x49A1 PRO 514 HA 0.04 0.06 0.32 -0.51 4.44 4.35 2x49A1 PRO 514 HB2 0.02 -0.02 0.02 -0.04 2.28 2.26 2x49A1 PRO 514 HB3 0.01 0.04 0.10 -0.04 2.02 2.13 2x49A1 PRO 514 HG2 -0.00 0.00 0.03 -0.04 2.03 2.02 2x49A1 PRO 514 HG3 -0.02 0.24 0.04 -0.04 2.03 2.26 2x49A1 PRO 514 HD2 0.02 0.08 0.05 -0.04 3.68 3.79 2x49A1 PRO 514 HD3 -0.05 0.18 -0.51 -0.04 3.65 3.22 2x49A1 ASP 515 H 0.08 0.16 -0.20 -0.55 8.40 7.89 2x49A1 ASP 515 HA 0.04 0.11 0.36 -0.75 4.63 4.38 2x49A1 ASP 515 HB2 0.05 0.01 0.08 -0.04 2.71 2.81 2x49A1 ASP 515 HB3 0.03 0.04 0.01 -0.04 2.70 2.75 2x49A1 LEU 516 H 0.10 0.15 -0.24 -0.55 8.37 7.83 2x49A1 LEU 516 HA 0.03 0.09 0.39 -0.75 4.35 4.11 2x49A1 LEU 516 HB2 0.01 -0.02 0.06 -0.04 1.64 1.66 2x49A1 LEU 516 HB3 0.10 0.15 0.13 -0.04 1.64 1.98 2x49A1 LEU 516 HG 0.02 -0.00 -0.25 -0.04 1.64 1.37 2x49A1 LEU 516 HD13 -0.01 -0.00 -0.11 -0.04 0.93 0.77 2x49A1 LEU 516 HD23 -0.11 0.01 -0.02 -0.04 0.89 0.73 2x49A1 LEU 517 H 0.08 0.41 -0.18 -0.55 8.37 8.12 2x49A1 LEU 517 HA 0.05 0.02 0.29 -0.75 4.35 3.96 2x49A1 LEU 517 HB2 0.07 0.02 0.02 -0.04 1.64 1.71 2x49A1 LEU 517 HB3 0.04 0.11 0.08 -0.04 1.64 1.83 2x49A1 LEU 517 HG 0.03 -0.01 -0.13 -0.04 1.64 1.49 2x49A1 LEU 517 HD13 0.05 -0.02 0.01 -0.04 0.93 0.93 2x49A1 LEU 517 HD23 0.03 0.03 -0.06 -0.04 0.89 0.85 2x49A1 LYS 518 H 0.04 0.44 -0.21 -0.55 8.42 8.13 2x49A1 LYS 518 HA 0.02 -0.01 0.29 -0.75 4.32 3.87 2x49A1 LYS 518 HB2 0.03 0.08 0.18 -0.04 1.87 2.12 2x49A1 LYS 518 HB3 0.02 -0.02 -0.03 -0.04 1.79 1.71 2x49A1 LYS 518 HG2 0.01 -0.05 0.04 -0.04 1.46 1.42 2x49A1 LYS 518 HG3 0.02 0.22 0.10 -0.04 1.46 1.76 2x49A1 LYS 518 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 2x49A1 LYS 518 HD3 0.02 -0.05 -0.06 -0.04 1.68 1.55 2x49A1 LYS 518 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.91 2x49A1 LYS 518 HE3 0.01 0.03 -0.02 -0.04 2.99 2.96 2x49A1 GLU 519 H 0.04 0.44 -0.33 -0.55 8.60 8.20 2x49A1 GLU 519 HA 0.05 0.03 0.32 -0.75 4.29 3.93 2x49A1 GLU 519 HB2 0.04 0.01 0.10 -0.04 2.09 2.20 2x49A1 GLU 519 HB3 0.05 0.06 0.13 -0.04 1.99 2.19 2x49A1 GLU 519 HG2 0.04 -0.03 -0.02 -0.04 2.34 2.30 2x49A1 GLU 519 HG3 0.11 0.04 -0.16 -0.04 2.34 2.28 2x49A1 VAL 520 H 0.06 0.49 -0.09 -0.55 8.24 8.15 2x49A1 VAL 520 HA 0.11 0.06 0.39 -0.75 4.13 3.93 2x49A1 VAL 520 HB 0.05 0.06 0.15 -0.04 2.12 2.34 2x49A1 VAL 520 HG13 0.07 -0.02 -0.13 -0.04 0.97 0.84 2x49A1 VAL 520 HG23 0.05 0.01 0.03 -0.04 0.95 1.00 2x49A1 LEU 521 H 0.04 0.53 -0.28 -0.55 8.37 8.11 2x49A1 LEU 521 HA 0.03 0.21 0.26 -0.75 4.35 4.10 2x49A1 LEU 521 HB2 0.01 0.15 0.06 -0.04 1.64 1.82 2x49A1 LEU 521 HB3 0.01 -0.08 0.05 -0.04 1.64 1.57 2x49A1 LEU 521 HG 0.03 0.05 0.01 -0.04 1.64 1.69 2x49A1 LEU 521 HD13 0.02 -0.03 -0.05 -0.04 0.93 0.83 2x49A1 LEU 521 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.84 2x49A1 ARG 522 H -0.01 0.32 -0.56 -0.55 8.46 7.66 2x49A1 ARG 522 HA -0.12 0.02 0.64 -0.75 4.34 4.12 2x49A1 ARG 522 HB2 -0.15 0.25 0.12 -0.04 1.90 2.08 2x49A1 ARG 522 HB3 -0.46 -0.06 0.02 -0.04 1.80 1.26 2x49A1 ARG 522 HG2 -0.09 -0.07 0.06 -0.04 1.67 1.53 2x49A1 ARG 522 HG3 -0.05 0.17 0.05 -0.04 1.67 1.80 2x49A1 ARG 522 HD2 -0.02 -0.06 -0.03 -0.04 3.22 3.06 2x49A1 ARG 522 HD3 -0.03 0.02 0.01 -0.04 3.22 3.18 2x49A1 HIS 523 H 0.02 0.37 -0.29 -0.55 8.41 7.97 2x49A1 HIS 523 HA 0.02 0.15 0.83 -0.75 4.63 4.89 2x49A1 HIS 523 HB2 0.03 0.08 -0.04 -0.04 3.26 3.29 2x49A1 HIS 523 HB3 0.03 -0.04 -0.25 -0.04 3.20 2.90 2x49A1 HIS 523 HD2 0.01 0.24 -0.01 -0.04 6.97 7.16 2x49A1 HIS 523 HE1 0.00 -0.05 -0.02 -0.04 7.75 7.64 2x49A1 ALA 524 H 0.07 0.33 0.09 -0.55 8.40 8.34 2x49A1 ALA 524 HA 0.06 0.05 0.62 -0.75 4.34 4.32 2x49A1 ALA 524 HB3 0.08 0.00 -0.05 -0.04 1.41 1.40 2x49A1 THR 525 H 0.04 0.10 0.11 -0.55 8.28 7.97 2x49A1 THR 525 HA 0.02 0.30 0.74 -0.75 4.39 4.70 2x49A1 THR 525 HB 0.02 -0.10 0.16 -0.04 4.32 4.36 2x49A1 THR 525 HG23 0.02 0.07 0.02 -0.04 1.22 1.29 2x49A1 VAL 526 H 0.02 0.24 0.17 -0.55 8.24 8.11 2x49A1 VAL 526 HA 0.03 0.14 0.32 -0.75 4.13 3.88 2x49A1 VAL 526 HB 0.02 -0.03 0.13 -0.04 2.12 2.20 2x49A1 VAL 526 HG13 0.01 0.00 -0.08 -0.04 0.97 0.86 2x49A1 VAL 526 HG23 0.02 0.04 0.07 -0.04 0.95 1.03 2x49A1 GLN 527 H 0.02 0.11 -0.17 -0.55 8.47 7.89 2x49A1 GLN 527 HA 0.02 0.05 0.36 -0.75 4.36 4.03 2x49A1 GLN 527 HB2 0.01 0.02 0.08 -0.04 2.15 2.23 2x49A1 GLN 527 HB3 0.02 -0.01 0.04 -0.04 2.02 2.04 2x49A1 GLN 527 HG2 0.02 0.06 -0.03 -0.04 2.40 2.40 2x49A1 GLN 527 HG3 0.02 0.03 -0.25 -0.04 2.39 2.15 2x49A1 GLN 527 HE21 0.01 -0.01 0.02 -0.04 6.97 6.95 2x49A1 GLN 527 HE22 0.01 0.03 0.02 -0.04 7.69 7.71 2x49A1 ARG 528 H 0.03 0.09 -0.33 -0.55 8.46 7.70 2x49A1 ARG 528 HA 0.04 0.06 0.43 -0.75 4.34 4.11 2x49A1 ARG 528 HB2 0.04 -0.02 0.11 -0.04 1.90 1.99 2x49A1 ARG 528 HB3 0.05 0.08 0.16 -0.04 1.80 2.04 2x49A1 ARG 528 HG2 0.06 0.11 0.04 -0.04 1.67 1.84 2x49A1 ARG 528 HG3 0.06 0.04 -0.19 -0.04 1.67 1.54 2x49A1 ARG 528 HD2 0.05 0.07 -0.05 -0.04 3.22 3.26 2x49A1 ARG 528 HD3 0.04 -0.09 0.07 -0.04 3.22 3.20 2x49A1 ILE 529 H 0.05 0.54 -0.17 -0.55 8.25 8.11 2x49A1 ILE 529 HA 0.06 0.06 0.29 -0.75 4.18 3.83 2x49A1 ILE 529 HB 0.06 0.03 0.07 -0.04 1.89 2.01 2x49A1 ILE 529 HG12 0.06 0.00 -0.08 -0.04 1.49 1.43 2x49A1 ILE 529 HG13 0.06 0.05 -0.14 -0.04 1.21 1.13 2x49A1 ILE 529 HG23 0.08 -0.01 -0.14 -0.04 0.93 0.83 2x49A1 ILE 529 HD13 0.05 -0.01 -0.19 -0.04 0.88 0.69 2x49A1 SER 530 H 0.05 0.45 -0.32 -0.55 8.46 8.10 2x49A1 SER 530 HA 0.15 0.01 0.19 -0.75 4.49 4.09 2x49A1 SER 530 HB2 0.01 0.02 0.03 -0.04 3.95 3.97 2x49A1 SER 530 HB3 0.03 0.11 0.09 -0.04 3.93 4.12 2x49A1 GLU 531 H 0.06 0.47 -0.21 -0.55 8.60 8.37 2x49A1 GLU 531 HA 0.06 0.01 0.36 -0.75 4.29 3.97 2x49A1 GLU 531 HB2 0.04 0.11 0.17 -0.04 2.09 2.37 2x49A1 GLU 531 HB3 0.03 -0.05 0.00 -0.04 1.99 1.93 2x49A1 GLU 531 HG2 0.03 -0.02 0.03 -0.04 2.34 2.34 2x49A1 GLU 531 HG3 0.03 0.07 0.09 -0.04 2.34 2.49 2x49A1 VAL 532 H 0.06 0.51 -0.17 -0.55 8.24 8.09 2x49A1 VAL 532 HA 0.03 -0.01 0.43 -0.75 4.13 3.83 2x49A1 VAL 532 HB 0.06 0.14 0.16 -0.04 2.12 2.43 2x49A1 VAL 532 HG13 0.03 -0.01 -0.13 -0.04 0.97 0.82 2x49A1 VAL 532 HG23 0.04 0.03 -0.01 -0.04 0.95 0.97 2x49A1 LEU 533 H 0.10 0.55 -0.16 -0.55 8.37 8.31 2x49A1 LEU 533 HA 0.02 0.02 0.25 -0.75 4.35 3.89 2x49A1 LEU 533 HB2 0.27 0.06 0.10 -0.04 1.64 2.03 2x49A1 LEU 533 HB3 0.03 -0.01 -0.04 -0.04 1.64 1.57 2x49A1 LEU 533 HG 0.13 0.22 -0.02 -0.04 1.64 1.93 2x49A1 LEU 533 HD13 0.23 -0.03 -0.07 -0.04 0.93 1.03 2x49A1 LEU 533 HD23 0.06 -0.01 -0.07 -0.04 0.89 0.82 2x49A1 GLN 534 H 0.13 0.62 -0.07 -0.55 8.47 8.60 2x49A1 GLN 534 HA -0.04 0.03 0.45 -0.75 4.36 4.04 2x49A1 GLN 534 HB2 0.07 0.06 0.10 -0.04 2.15 2.34 2x49A1 GLN 534 HB3 0.04 -0.03 -0.05 -0.04 2.02 1.94 2x49A1 GLN 534 HG2 0.26 0.02 -0.08 -0.04 2.40 2.56 2x49A1 GLN 534 HG3 0.33 0.04 -0.03 -0.04 2.39 2.69 2x49A1 GLN 534 HE21 0.03 -0.09 0.08 -0.04 6.97 6.95 2x49A1 GLN 534 HE22 0.10 0.47 0.14 -0.04 7.69 8.36 2x49A1 ARG 535 H 0.02 0.49 -0.27 -0.55 8.46 8.15 2x49A1 ARG 535 HA -0.00 0.05 0.42 -0.75 4.34 4.05 2x49A1 ARG 535 HB2 0.00 0.09 0.15 -0.04 1.90 2.10 2x49A1 ARG 535 HB3 -0.01 -0.06 0.04 -0.04 1.80 1.72 2x49A1 ARG 535 HG2 -0.00 -0.02 -0.00 -0.04 1.67 1.60 2x49A1 ARG 535 HG3 0.01 0.05 0.02 -0.04 1.67 1.71 2x49A1 ARG 535 HD2 0.01 0.02 -0.13 -0.04 3.22 3.07 2x49A1 ARG 535 HD3 -0.01 -0.06 -0.06 -0.04 3.22 3.04 2x49A1 LEU 536 H -0.00 0.44 -0.22 -0.55 8.37 8.05 2x49A1 LEU 536 HA 0.01 -0.00 0.42 -0.75 4.35 4.03 2x49A1 LEU 536 HB2 -0.01 0.11 0.13 -0.04 1.64 1.83 2x49A1 LEU 536 HB3 0.01 0.01 -0.06 -0.04 1.64 1.56 2x49A1 LEU 536 HG 0.01 0.14 0.01 -0.04 1.64 1.75 2x49A1 LEU 536 HD13 0.01 -0.03 -0.13 -0.04 0.93 0.75 2x49A1 LEU 536 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.77 2x49A1 LEU 537 H -0.05 0.54 -0.04 -0.55 8.37 8.27 2x49A1 LEU 537 HA -0.01 0.18 0.21 -0.75 4.35 3.98 2x49A1 LEU 537 HB2 -0.14 0.03 0.15 -0.04 1.64 1.64 2x49A1 LEU 537 HB3 -0.10 -0.03 0.04 -0.04 1.64 1.50 2x49A1 LEU 537 HG -0.13 0.06 0.07 -0.04 1.64 1.60 2x49A1 LEU 537 HD13 -0.56 -0.04 -0.14 -0.04 0.93 0.15 2x49A1 LEU 537 HD23 -0.02 0.04 0.01 -0.04 0.89 0.87 2x49A1 SER 538 H -0.02 0.41 -0.37 -0.55 8.46 7.93 2x49A1 SER 538 HA -0.02 0.28 0.23 -0.75 4.49 4.23 2x49A1 SER 538 HB2 -0.00 0.01 0.16 -0.04 3.95 4.07 2x49A1 SER 538 HB3 -0.02 -0.02 0.12 -0.04 3.93 3.97 2x49A1 GLU 539 H 0.02 0.37 -0.61 -0.55 8.60 7.84 2x49A1 GLU 539 HA 0.07 0.16 0.76 -0.75 4.29 4.53 2x49A1 GLU 539 HB2 0.04 0.11 0.12 -0.04 2.09 2.32 2x49A1 GLU 539 HB3 0.07 -0.10 0.18 -0.04 1.99 2.11 2x49A1 GLU 539 HG2 0.02 0.06 -0.03 -0.04 2.34 2.35 2x49A1 GLU 539 HG3 0.01 0.06 -0.09 -0.04 2.34 2.27 2x49A1 ARG 540 H 0.03 0.52 -0.31 -0.55 8.46 8.15 2x49A1 ARG 540 HA 0.04 0.05 0.25 -0.75 4.34 3.93 2x49A1 ARG 540 HB2 0.21 0.07 -0.59 -0.04 1.90 1.54 2x49A1 ARG 540 HB3 -0.07 -0.04 0.15 -0.04 1.80 1.80 2x49A1 ARG 540 HG2 0.07 -0.06 0.00 -0.04 1.67 1.64 2x49A1 ARG 540 HG3 -0.01 0.05 -0.01 -0.04 1.67 1.65 2x49A1 ARG 540 HD2 0.04 -0.04 0.06 -0.04 3.22 3.23 2x49A1 ARG 540 HD3 0.11 0.04 -0.11 -0.04 3.22 3.22 2x49A1 VAL 541 H 0.08 0.39 -0.29 -0.55 8.24 7.88 2x49A1 VAL 541 HA 0.07 0.11 0.83 -0.75 4.13 4.38 2x49A1 VAL 541 HB 0.06 -0.06 -0.03 -0.04 2.12 2.05 2x49A1 VAL 541 HG13 0.06 0.01 -0.13 -0.04 0.97 0.88 2x49A1 VAL 541 HG23 0.16 0.01 -0.11 -0.04 0.95 0.97 2x49A1 SER 542 H -0.01 0.15 0.09 -0.55 8.46 8.15 2x49A1 SER 542 HA 0.07 0.13 0.59 -0.75 4.49 4.53 2x49A1 SER 542 HB2 -0.23 0.34 0.25 -0.04 3.95 4.27 2x49A1 SER 542 HB3 -0.07 -0.08 0.09 -0.04 3.93 3.82 2x49A1 VAL 543 H -0.01 0.69 0.19 -0.55 8.24 8.56 2x49A1 VAL 543 HA -0.03 0.15 0.77 -0.75 4.13 4.27 2x49A1 VAL 543 HB 0.01 -0.11 0.10 -0.04 2.12 2.08 2x49A1 VAL 543 HG13 -0.03 0.02 -0.13 -0.04 0.97 0.79 2x49A1 VAL 543 HG23 -0.05 0.05 -0.06 -0.04 0.95 0.85 2x49A1 ARG 544 H -0.07 0.14 -0.31 -0.55 8.46 7.67 2x49A1 ARG 544 HA -0.07 0.11 0.46 -0.75 4.34 4.09 2x49A1 ARG 544 HB2 -0.15 0.10 -0.09 -0.04 1.90 1.72 2x49A1 ARG 544 HB3 -0.11 -0.02 -0.05 -0.04 1.80 1.58 2x49A1 ARG 544 HG2 -0.10 -0.09 -0.22 -0.04 1.67 1.23 2x49A1 ARG 544 HG3 -0.13 -0.03 0.07 -0.04 1.67 1.54 2x49A1 ARG 544 HD2 -0.14 0.12 0.01 -0.04 3.22 3.17 2x49A1 ARG 544 HD3 -0.12 -0.09 -0.01 -0.04 3.22 2.97 2x49A1 ASN 545 H -0.12 0.17 -0.39 -0.55 8.53 7.65 2x49A1 ASN 545 HA -0.11 0.13 0.63 -0.75 4.76 4.66 2x49A1 ASN 545 HB2 -0.33 0.09 0.03 -0.04 2.88 2.63 2x49A1 ASN 545 HB3 -0.34 0.03 0.13 -0.04 2.79 2.57 2x49A1 ASN 545 HD21 -0.36 0.02 0.00 -0.04 7.03 6.64 2x49A1 ASN 545 HD22 -1.09 0.07 0.00 -0.04 7.74 6.68 2x49A1 MET 546 H -0.02 0.55 -0.04 -0.55 8.47 8.41 2x49A1 MET 546 HA -0.00 0.09 0.24 -0.75 4.52 4.10 2x49A1 MET 546 HB2 0.04 0.22 0.09 -0.04 2.15 2.46 2x49A1 MET 546 HB3 0.05 -0.02 0.06 -0.04 2.03 2.08 2x49A1 MET 546 HG2 0.08 0.04 -0.06 -0.04 2.63 2.65 2x49A1 MET 546 HG3 0.05 -0.10 -0.04 -0.04 2.56 2.43 2x49A1 MET 546 HE3 0.11 0.05 0.01 -0.04 2.10 2.23 2x49A1 LYS 547 H -0.04 0.14 -0.22 -0.55 8.42 7.74 2x49A1 LYS 547 HA -0.06 0.08 0.20 -0.75 4.32 3.78 2x49A1 LYS 547 HB2 -0.07 0.05 0.07 -0.04 1.87 1.89 2x49A1 LYS 547 HB3 -0.13 -0.01 0.05 -0.04 1.79 1.66 2x49A1 LYS 547 HG2 -0.28 -0.01 -0.18 -0.04 1.46 0.94 2x49A1 LYS 547 HG3 -0.60 -0.01 0.01 -0.04 1.46 0.82 2x49A1 LYS 547 HD2 -0.70 0.03 -0.01 -0.04 1.69 0.96 2x49A1 LYS 547 HD3 -0.26 0.01 -0.04 -0.04 1.68 1.34 2x49A1 LYS 547 HE2 -0.38 -0.01 -0.04 -0.04 2.99 2.51 2x49A1 LYS 547 HE3 -1.19 -0.01 -0.02 -0.04 2.99 1.74 2x49A1 LEU 548 H -0.12 0.14 -0.27 -0.55 8.37 7.57 2x49A1 LEU 548 HA -0.07 0.06 0.43 -0.75 4.35 4.01 2x49A1 LEU 548 HB2 -0.23 0.11 0.08 -0.04 1.64 1.56 2x49A1 LEU 548 HB3 -0.09 0.05 0.00 -0.04 1.64 1.56 2x49A1 LEU 548 HG -0.16 -0.08 0.00 -0.04 1.64 1.36 2x49A1 LEU 548 HD13 -0.21 0.02 0.01 -0.04 0.93 0.71 2x49A1 LEU 548 HD23 -0.06 0.00 -0.05 -0.04 0.89 0.74 2x49A1 ILE 549 H -0.05 0.38 -0.27 -0.55 8.25 7.76 2x49A1 ILE 549 HA 0.01 0.07 0.37 -0.75 4.18 3.87 2x49A1 ILE 549 HB 0.00 0.08 0.08 -0.04 1.89 2.01 2x49A1 ILE 549 HG12 -0.00 -0.01 -0.05 -0.04 1.49 1.38 2x49A1 ILE 549 HG13 -0.05 0.06 -0.04 -0.04 1.21 1.14 2x49A1 ILE 549 HG23 0.03 -0.02 -0.15 -0.04 0.93 0.75 2x49A1 ILE 549 HD13 -0.01 0.03 -0.11 -0.04 0.88 0.74 2x49A1 MET 550 H -0.00 0.63 -0.12 -0.55 8.47 8.43 2x49A1 MET 550 HA 0.04 0.00 0.50 -0.75 4.52 4.31 2x49A1 MET 550 HB2 -0.00 0.08 0.09 -0.04 2.15 2.29 2x49A1 MET 550 HB3 0.03 -0.04 -0.04 -0.04 2.03 1.94 2x49A1 MET 550 HG2 0.04 0.15 0.04 -0.04 2.63 2.81 2x49A1 MET 550 HG3 0.05 -0.05 -0.06 -0.04 2.56 2.47 2x49A1 MET 550 HE3 0.06 -0.01 -0.12 -0.04 2.10 1.99 2x49A1 GLU 551 H -0.03 0.56 -0.16 -0.55 8.60 8.43 2x49A1 GLU 551 HA -0.02 0.01 0.43 -0.75 4.29 3.97 2x49A1 GLU 551 HB2 -0.03 0.09 0.15 -0.04 2.09 2.26 2x49A1 GLU 551 HB3 -0.02 -0.02 0.02 -0.04 1.99 1.92 2x49A1 GLU 551 HG2 -0.07 -0.05 0.03 -0.04 2.34 2.21 2x49A1 GLU 551 HG3 -0.10 0.13 0.07 -0.04 2.34 2.39 2x49A1 ALA 552 H 0.05 0.48 -0.33 -0.55 8.40 8.05 2x49A1 ALA 552 HA 0.16 0.04 0.43 -0.75 4.34 4.22 2x49A1 ALA 552 HB3 0.16 0.03 0.14 -0.04 1.41 1.70 2x49A1 LEU 553 H 0.08 0.45 -0.17 -0.55 8.37 8.19 2x49A1 LEU 553 HA 0.16 -0.01 0.39 -0.75 4.35 4.13 2x49A1 LEU 553 HB2 0.07 0.09 0.18 -0.04 1.64 1.94 2x49A1 LEU 553 HB3 0.09 -0.02 0.01 -0.04 1.64 1.67 2x49A1 LEU 553 HG 0.08 0.09 0.01 -0.04 1.64 1.78 2x49A1 LEU 553 HD13 0.06 -0.02 -0.08 -0.04 0.93 0.85 2x49A1 LEU 553 HD23 0.09 -0.02 -0.04 -0.04 0.89 0.88 2x49A1 ALA 554 H 0.04 0.51 -0.25 -0.55 8.40 8.16 2x49A1 ALA 554 HA 0.03 0.03 0.26 -0.75 4.34 3.91 2x49A1 ALA 554 HB3 0.00 0.01 0.06 -0.04 1.41 1.45 2x49A1 LEU 555 H -0.01 0.26 -0.49 -0.55 8.37 7.58 2x49A1 LEU 555 HA -0.23 0.05 0.51 -0.75 4.35 3.94 2x49A1 LEU 555 HB2 -0.16 0.01 0.08 -0.04 1.64 1.53 2x49A1 LEU 555 HB3 -0.19 0.10 0.15 -0.04 1.64 1.65 2x49A1 LEU 555 HG -1.10 -0.01 -0.14 -0.04 1.64 0.35 2x49A1 LEU 555 HD13 -0.32 -0.01 0.04 -0.04 0.93 0.60 2x49A1 LEU 555 HD23 -0.25 -0.02 -0.01 -0.04 0.89 0.56 2x49A1 TRP 556 H 0.14 0.36 -0.03 -0.55 7.97 7.89 2x49A1 TRP 556 HA -0.10 0.11 0.55 -0.75 4.62 4.42 2x49A1 TRP 556 HB2 -0.01 0.12 0.09 -0.04 3.23 3.40 2x49A1 TRP 556 HB3 -0.04 -0.08 -0.01 -0.04 3.23 3.06 2x49A1 TRP 556 HD1 -0.00 0.13 0.03 -0.04 7.22 7.33 2x49A1 TRP 556 HE1 -0.00 -0.00 -0.02 -0.04 10.20 10.13 2x49A1 TRP 556 HE3 -0.39 -0.02 0.00 -0.04 7.59 7.13 2x49A1 TRP 556 HZ2 -0.02 -0.01 -0.02 -0.04 7.44 7.34 2x49A1 TRP 556 HZ3 -0.46 -0.02 -0.03 -0.04 7.13 6.59 2x49A1 TRP 556 HH2 -0.13 -0.03 -0.02 -0.04 7.19 6.97 2x49A1 ALA 557 H 0.13 0.62 0.15 -0.55 8.40 8.75 2x49A1 ALA 557 HA 0.13 0.06 0.36 -0.75 4.34 4.13 2x49A1 ALA 557 HB3 0.11 0.01 -0.01 -0.04 1.41 1.48 2x49A1 PRO 558 HA -0.02 0.08 0.49 -0.51 4.44 4.47 2x49A1 PRO 558 HB2 -0.21 0.01 -0.13 -0.04 2.28 1.91 2x49A1 PRO 558 HB3 -0.43 -0.04 0.01 -0.04 2.02 1.52 2x49A1 PRO 558 HG2 -0.39 0.13 -0.01 -0.04 2.03 1.73 2x49A1 PRO 558 HG3 -1.09 -0.01 -0.00 -0.04 2.03 0.88 2x49A1 PRO 558 HD2 -0.13 0.14 -0.72 -0.04 3.68 2.92 2x49A1 PRO 558 HD3 -0.10 0.16 -0.15 -0.04 3.65 3.52 2x49A1 ARG 559 H -0.00 0.31 -0.40 -0.55 8.46 7.82 2x49A1 ARG 559 HA 0.02 0.17 0.89 -0.75 4.34 4.66 2x49A1 ARG 559 HB2 0.02 0.10 0.07 -0.04 1.90 2.05 2x49A1 ARG 559 HB3 0.04 -0.09 0.04 -0.04 1.80 1.74 2x49A1 ARG 559 HG2 -0.04 0.01 -0.07 -0.04 1.67 1.52 2x49A1 ARG 559 HG3 -0.12 0.06 -0.07 -0.04 1.67 1.51 2x49A1 ARG 559 HD2 -0.13 -0.00 0.01 -0.04 3.22 3.06 2x49A1 ARG 559 HD3 -0.04 -0.05 0.01 -0.04 3.22 3.10 2x49A1 GLU 560 H 0.12 0.50 0.02 -0.55 8.60 8.69 2x49A1 GLU 560 HA 0.11 0.07 0.98 -0.75 4.29 4.70 2x49A1 GLU 560 HB2 0.22 0.02 -0.07 -0.04 2.09 2.22 2x49A1 GLU 560 HB3 0.19 0.05 0.07 -0.04 1.99 2.26 2x49A1 GLU 560 HG2 0.21 -0.02 -0.23 -0.04 2.34 2.25 2x49A1 GLU 560 HG3 0.11 0.00 -0.20 -0.04 2.34 2.21 2x49A1 LYS 561 H 0.08 0.14 0.12 -0.55 8.42 8.20 2x49A1 LYS 561 HA 0.07 0.24 0.56 -0.75 4.32 4.44 2x49A1 LYS 561 HB2 0.06 -0.02 0.03 -0.04 1.87 1.90 2x49A1 LYS 561 HB3 0.05 -0.05 0.10 -0.04 1.79 1.85 2x49A1 LYS 561 HG2 0.06 0.05 -0.17 -0.04 1.46 1.36 2x49A1 LYS 561 HG3 0.05 -0.03 -0.02 -0.04 1.46 1.42 2x49A1 LYS 561 HD2 0.07 -0.10 0.00 -0.04 1.69 1.62 2x49A1 LYS 561 HD3 0.08 0.14 -0.32 -0.04 1.68 1.54 2x49A1 LYS 561 HE2 0.08 0.08 -0.08 -0.04 2.99 3.03 2x49A1 LYS 561 HE3 0.07 -0.12 -0.00 -0.04 2.99 2.89 2x49A1 ASP 562 H 0.07 0.07 -0.02 -0.55 8.40 7.97 2x49A1 ASP 562 HA 0.04 0.14 0.72 -0.75 4.63 4.78 2x49A1 ASP 562 HB2 0.05 0.16 0.02 -0.04 2.71 2.90 2x49A1 ASP 562 HB3 0.05 -0.00 0.14 -0.04 2.70 2.85 2x49A1 VAL 563 H 0.03 0.20 0.15 -0.55 8.24 8.07 2x49A1 VAL 563 HA 0.03 0.15 0.09 -0.75 4.13 3.65 2x49A1 VAL 563 HB 0.03 0.06 0.10 -0.04 2.12 2.26 2x49A1 VAL 563 HG13 0.01 0.01 -0.03 -0.04 0.97 0.92 2x49A1 VAL 563 HG23 0.02 0.02 -0.06 -0.04 0.95 0.88 2x49A1 ILE 564 H 0.01 0.05 -0.17 -0.55 8.25 7.59 2x49A1 ILE 564 HA -0.04 0.15 0.34 -0.75 4.18 3.87 2x49A1 ILE 564 HB -0.01 -0.09 0.11 -0.04 1.89 1.85 2x49A1 ILE 564 HG12 0.01 -0.08 0.06 -0.04 1.49 1.44 2x49A1 ILE 564 HG13 -0.01 0.08 0.03 -0.04 1.21 1.28 2x49A1 ILE 564 HG23 -0.12 0.03 -0.10 -0.04 0.93 0.71 2x49A1 ILE 564 HD13 -0.03 0.02 -0.05 -0.04 0.88 0.78 2x49A1 ASN 565 H -0.01 0.02 -0.17 -0.55 8.53 7.83 2x49A1 ASN 565 HA -0.14 0.06 0.36 -0.75 4.76 4.29 2x49A1 ASN 565 HB2 0.03 0.05 0.08 -0.04 2.88 3.00 2x49A1 ASN 565 HB3 0.01 0.06 -0.02 -0.04 2.79 2.80 2x49A1 ASN 565 HD21 0.06 0.02 0.05 -0.04 7.03 7.12 2x49A1 ASN 565 HD22 0.06 0.05 0.04 -0.04 7.74 7.85 2x49A1 LEU 566 H 0.01 0.53 -0.26 -0.55 8.37 8.11 2x49A1 LEU 566 HA 0.08 0.02 0.33 -0.75 4.35 4.03 2x49A1 LEU 566 HB2 0.08 0.12 -0.09 -0.04 1.64 1.71 2x49A1 LEU 566 HB3 0.03 0.03 0.01 -0.04 1.64 1.67 2x49A1 LEU 566 HG 0.05 -0.06 -0.27 -0.04 1.64 1.32 2x49A1 LEU 566 HD13 0.15 0.02 -0.10 -0.04 0.93 0.96 2x49A1 LEU 566 HD23 0.08 0.02 -0.07 -0.04 0.89 0.87 2x49A1 VAL 567 H -0.04 0.55 -0.21 -0.55 8.24 7.99 2x49A1 VAL 567 HA -0.04 0.01 0.45 -0.75 4.13 3.80 2x49A1 VAL 567 HB -0.06 0.10 0.17 -0.04 2.12 2.28 2x49A1 VAL 567 HG13 -0.05 -0.01 -0.14 -0.04 0.97 0.73 2x49A1 VAL 567 HG23 -0.01 0.04 0.07 -0.04 0.95 1.01 2x49A1 GLU 568 H -0.18 0.45 -0.26 -0.55 8.60 8.06 2x49A1 GLU 568 HA -0.18 0.01 0.30 -0.75 4.29 3.67 2x49A1 GLU 568 HB2 -0.24 0.06 0.12 -0.04 2.09 1.99 2x49A1 GLU 568 HB3 -0.44 0.08 0.05 -0.04 1.99 1.64 2x49A1 GLU 568 HG2 -0.23 -0.01 -0.00 -0.04 2.34 2.05 2x49A1 GLU 568 HG3 -0.24 -0.05 -0.00 -0.04 2.34 2.01 2x49A1 HIS 569 H -0.39 0.41 -0.20 -0.55 8.41 7.69 2x49A1 HIS 569 HA -0.56 0.01 0.61 -0.75 4.63 3.94 2x49A1 HIS 569 HB2 -0.79 0.15 0.11 -0.04 3.26 2.70 2x49A1 HIS 569 HB3 -2.40 -0.02 0.00 -0.04 3.20 0.74 2x49A1 HIS 569 HD2 -0.29 -0.01 -0.14 -0.04 6.97 6.48 2x49A1 HIS 569 HE1 -0.22 -0.03 -0.03 -0.04 7.75 7.42 2x49A1 ILE 570 H -0.14 0.54 -0.15 -0.55 8.25 7.96 2x49A1 ILE 570 HA 0.01 0.01 0.43 -0.75 4.18 3.88 2x49A1 ILE 570 HB -0.02 0.10 0.15 -0.04 1.89 2.08 2x49A1 ILE 570 HG12 0.00 0.29 -0.03 -0.04 1.49 1.71 2x49A1 ILE 570 HG13 0.04 -0.05 -0.06 -0.04 1.21 1.10 2x49A1 ILE 570 HG23 0.03 -0.01 -0.07 -0.04 0.93 0.83 2x49A1 ILE 570 HD13 0.11 -0.03 -0.20 -0.04 0.88 0.72 2x49A1 ARG 571 H -0.08 0.65 -0.10 -0.55 8.46 8.38 2x49A1 ARG 571 HA 0.01 0.03 0.27 -0.75 4.34 3.90 2x49A1 ARG 571 HB2 -0.08 0.09 0.14 -0.04 1.90 2.01 2x49A1 ARG 571 HB3 -0.03 -0.07 -0.03 -0.04 1.80 1.63 2x49A1 ARG 571 HG2 -0.00 0.01 0.00 -0.04 1.67 1.64 2x49A1 ARG 571 HG3 -0.04 0.14 0.00 -0.04 1.67 1.73 2x49A1 ARG 571 HD2 -0.04 0.05 -0.05 -0.04 3.22 3.13 2x49A1 ARG 571 HD3 -0.09 -0.08 -0.05 -0.04 3.22 2.97 2x49A1 GLY 572 H -0.09 0.44 -0.37 -0.55 8.43 7.87 2x49A1 GLY 572 HA2 0.00 -0.07 0.38 -0.51 4.01 3.82 2x49A1 GLY 572 HA3 -0.02 0.04 0.30 -0.51 4.01 3.82 2x49A1 ALA 573 H 0.04 0.48 -0.21 -0.55 8.40 8.16 2x49A1 ALA 573 HA 0.13 0.00 0.45 -0.75 4.34 4.18 2x49A1 ALA 573 HB3 0.16 0.02 0.13 -0.04 1.41 1.68 2x49A1 MET 574 H 0.07 0.44 -0.46 -0.55 8.47 7.97 2x49A1 MET 574 HA 0.20 0.05 0.49 -0.75 4.52 4.50 2x49A1 MET 574 HB2 0.07 0.12 0.06 -0.04 2.15 2.36 2x49A1 MET 574 HB3 0.12 -0.11 0.13 -0.04 2.03 2.13 2x49A1 MET 574 HG2 0.04 0.17 -0.07 -0.04 2.63 2.73 2x49A1 MET 574 HG3 0.02 0.00 -0.08 -0.04 2.56 2.46 2x49A1 MET 574 HE3 -0.21 -0.01 -0.01 -0.04 2.10 1.82 2x49A1 ALA 575 H 0.09 0.43 -0.58 -0.55 8.40 7.79 2x49A1 ALA 575 HA 0.07 0.03 0.32 -0.75 4.34 4.01 2x49A1 ALA 575 HB3 0.05 0.02 0.16 -0.04 1.41 1.59 2x49A1 ARG 576 H 0.03 0.17 -0.15 -0.55 8.46 7.95 2x49A1 ARG 576 HA -0.01 0.04 0.33 -0.75 4.34 3.95 2x49A1 ARG 576 HB2 -0.13 0.01 0.10 -0.04 1.90 1.84 2x49A1 ARG 576 HB3 -0.37 -0.00 0.08 -0.04 1.80 1.47 2x49A1 ARG 576 HG2 -0.94 0.01 -0.27 -0.04 1.67 0.44 2x49A1 ARG 576 HG3 -0.30 0.02 0.03 -0.04 1.67 1.39 2x49A1 ARG 576 HD2 -0.20 0.00 0.01 -0.04 3.22 2.98 2x49A1 ARG 576 HD3 -0.51 -0.01 -0.02 -0.04 3.22 2.64 2x49A1 TYR 577 H 0.09 0.30 -0.25 -0.55 8.29 7.87 2x49A1 TYR 577 HA -0.01 0.05 0.38 -0.75 4.56 4.22 2x49A1 TYR 577 HB2 0.00 0.13 0.13 -0.04 3.06 3.28 2x49A1 TYR 577 HB3 -0.02 -0.01 0.05 -0.04 2.98 2.96 2x49A1 TYR 577 HD2 -0.04 0.04 0.02 -0.04 7.15 7.12 2x49A1 TYR 577 HE2 -0.06 0.02 -0.01 -0.04 6.85 6.76 2x49A1 ILE 578 H 0.15 0.46 -0.07 -0.55 8.25 8.24 2x49A1 ILE 578 HA 0.18 0.06 0.54 -0.75 4.18 4.21 2x49A1 ILE 578 HB 0.12 0.12 0.17 -0.04 1.89 2.25 2x49A1 ILE 578 HG12 0.15 0.01 0.03 -0.04 1.49 1.64 2x49A1 ILE 578 HG13 0.13 0.01 0.00 -0.04 1.21 1.31 2x49A1 ILE 578 HG23 0.21 -0.01 -0.11 -0.04 0.93 0.99 2x49A1 ILE 578 HD13 0.07 0.01 -0.04 -0.04 0.88 0.88 2x49A1 CYS 579 H 0.12 0.64 -0.04 -0.55 8.50 8.67 2x49A1 CYS 579 HA 0.13 -0.01 0.27 -0.75 4.58 4.21 2x49A1 CYS 579 HB2 0.06 0.29 0.19 -0.04 2.97 3.47 2x49A1 CYS 579 HB3 0.10 0.08 0.15 -0.04 2.97 3.25 2x49A1 HIS 580 H 0.21 0.45 -0.17 -0.55 8.41 8.35 2x49A1 HIS 580 HA -0.01 0.05 0.23 -0.75 4.63 4.14 2x49A1 HIS 580 HB2 -0.07 0.03 0.15 -0.04 3.26 3.34 2x49A1 HIS 580 HB3 -0.04 -0.02 0.01 -0.04 3.20 3.11 2x49A1 HIS 580 HD2 -0.05 -0.01 0.01 -0.04 6.97 6.88 2x49A1 HIS 580 HE1 -0.08 -0.02 0.00 -0.04 7.75 7.61 2x49A1 LYS 581 H 0.11 0.31 -0.46 -0.55 8.42 7.82 2x49A1 LYS 581 HA -0.03 0.02 0.50 -0.75 4.32 4.05 2x49A1 LYS 581 HB2 -0.03 0.05 0.21 -0.04 1.87 2.06 2x49A1 LYS 581 HB3 -0.12 0.10 0.21 -0.04 1.79 1.94 2x49A1 LYS 581 HG2 -0.29 -0.00 -0.08 -0.04 1.46 1.05 2x49A1 LYS 581 HG3 -0.20 -0.07 0.11 -0.04 1.46 1.26 2x49A1 LYS 581 HD2 -0.22 -0.14 0.11 -0.04 1.69 1.41 2x49A1 LYS 581 HD3 -0.23 0.15 0.17 -0.04 1.68 1.73 2x49A1 LYS 581 HE2 -0.59 -0.08 -0.01 -0.04 2.99 2.28 2x49A1 LYS 581 HE3 -0.44 -0.08 -0.11 -0.04 2.99 2.32 2x49A1 PHE 582 H 0.21 0.48 -0.01 -0.55 8.34 8.46 2x49A1 PHE 582 HA 0.04 0.08 0.42 -0.75 4.62 4.41 2x49A1 PHE 582 HB2 0.02 0.05 0.11 -0.04 3.15 3.28 2x49A1 PHE 582 HB3 0.03 -0.05 -0.04 -0.04 3.06 2.95 2x49A1 PHE 582 HD2 0.05 0.11 0.02 -0.04 7.28 7.41 2x49A1 PHE 582 HE2 0.06 -0.02 -0.02 -0.04 7.38 7.35 2x49A1 PHE 582 HZ 0.05 0.20 0.01 -0.04 7.32 7.54 2x49A1 ALA 583 H 0.08 0.41 -0.35 -0.55 8.40 8.00 2x49A1 ALA 583 HA 0.05 0.05 0.16 -0.75 4.34 3.85 2x49A1 ALA 583 HB3 -0.03 0.02 -0.07 -0.04 1.41 1.29 2x49A1 ASN 584 H 0.01 0.24 -0.70 -0.55 8.53 7.54 2x49A1 ASN 584 HA -0.02 0.12 0.32 -0.75 4.76 4.43 2x49A1 ASN 584 HB2 -0.02 0.14 0.33 -0.04 2.88 3.29 2x49A1 ASN 584 HB3 -0.02 -0.17 0.27 -0.04 2.79 2.83 2x49A1 ASN 584 HD21 -0.09 -0.01 -0.00 -0.04 7.03 6.88 2x49A1 ASN 584 HD22 -0.04 -0.11 0.03 -0.04 7.74 7.57 2x49A1 GLY 585 H -0.02 0.07 0.23 -0.55 8.43 8.16 2x49A1 GLY 585 HA2 -0.03 0.18 0.76 -0.51 4.01 4.41 2x49A1 GLY 585 HA3 -0.02 -0.08 0.34 -0.51 4.01 3.74 2x49A1 GLY 586 H -0.02 0.51 0.13 -0.55 8.43 8.50 2x49A1 GLY 586 HA2 -0.02 0.08 0.82 -0.51 4.01 4.38 2x49A1 GLY 586 HA3 -0.02 -0.05 0.38 -0.51 4.01 3.81 2x49A1 GLU 587 H -0.02 0.03 0.15 -0.55 8.60 8.21 2x49A1 GLU 587 HA -0.02 0.12 0.52 -0.75 4.29 4.15 2x49A1 GLU 587 HB2 -0.02 -0.04 -0.12 -0.04 2.09 1.87 2x49A1 GLU 587 HB3 -0.02 -0.05 0.07 -0.04 1.99 1.94 2x49A1 GLU 587 HG2 -0.01 -0.04 -0.04 -0.04 2.34 2.21 2x49A1 GLU 587 HG3 -0.01 0.06 -0.55 -0.04 2.34 1.80 2x49A1 LEU 588 H -0.01 0.56 0.30 -0.55 8.37 8.67 2x49A1 LEU 588 HA 0.02 0.21 0.78 -0.75 4.35 4.61 2x49A1 LEU 588 HB2 0.00 0.04 0.06 -0.04 1.64 1.70 2x49A1 LEU 588 HB3 -0.00 -0.10 0.17 -0.04 1.64 1.66 2x49A1 LEU 588 HG 0.00 0.00 -0.37 -0.04 1.64 1.23 2x49A1 LEU 588 HD13 0.05 0.03 -0.16 -0.04 0.93 0.80 2x49A1 LEU 588 HD23 -0.01 -0.03 -0.13 -0.04 0.89 0.68 2x49A1 ARG 589 H 0.03 0.33 0.15 -0.55 8.46 8.42 2x49A1 ARG 589 HA 0.00 0.15 0.91 -0.75 4.34 4.65 2x49A1 ARG 589 HB2 0.03 0.27 0.25 -0.04 1.90 2.41 2x49A1 ARG 589 HB3 0.01 -0.06 0.08 -0.04 1.80 1.80 2x49A1 ARG 589 HG2 0.00 -0.07 -0.08 -0.04 1.67 1.48 2x49A1 ARG 589 HG3 0.01 0.10 -0.05 -0.04 1.67 1.69 2x49A1 ARG 589 HD2 0.03 0.12 0.03 -0.04 3.22 3.36 2x49A1 ARG 589 HD3 0.02 -0.04 -0.00 -0.04 3.22 3.16 2x49A1 ALA 590 H -0.00 0.62 0.41 -0.55 8.40 8.88 2x49A1 ALA 590 HA -0.02 0.23 1.01 -0.75 4.34 4.81 2x49A1 ALA 590 HB3 -0.00 -0.02 -0.18 -0.04 1.41 1.16 2x49A1 VAL 591 H -0.03 0.72 0.40 -0.55 8.24 8.78 2x49A1 VAL 591 HA -0.02 0.19 0.83 -0.75 4.13 4.38 2x49A1 VAL 591 HB -0.07 0.01 0.09 -0.04 2.12 2.10 2x49A1 VAL 591 HG13 -0.06 -0.01 -0.28 -0.04 0.97 0.57 2x49A1 VAL 591 HG23 -0.05 0.00 -0.10 -0.04 0.95 0.76 2x49A1 MET 592 H -0.01 0.63 0.40 -0.55 8.47 8.95 2x49A1 MET 592 HA 0.04 0.14 0.89 -0.75 4.52 4.84 2x49A1 MET 592 HB2 0.04 0.01 0.01 -0.04 2.15 2.17 2x49A1 MET 592 HB3 0.02 -0.06 0.11 -0.04 2.03 2.06 2x49A1 MET 592 HG2 0.07 -0.04 -0.19 -0.04 2.63 2.42 2x49A1 MET 592 HG3 0.17 0.07 0.08 -0.04 2.56 2.84 2x49A1 MET 592 HE3 0.12 0.01 -0.07 -0.04 2.10 2.11 2x49A1 VAL 593 H 0.03 0.58 0.33 -0.55 8.24 8.63 2x49A1 VAL 593 HA -0.01 0.03 0.80 -0.75 4.13 4.19 2x49A1 VAL 593 HB -0.01 -0.04 0.16 -0.04 2.12 2.19 2x49A1 VAL 593 HG13 -0.01 0.02 -0.07 -0.04 0.97 0.87 2x49A1 VAL 593 HG23 -0.05 0.04 -0.08 -0.04 0.95 0.82 2x49A1 SER 594 H 0.00 0.47 0.17 -0.55 8.46 8.56 2x49A1 SER 594 HA 0.02 0.11 0.47 -0.75 4.49 4.34 2x49A1 SER 594 HB2 0.01 -0.10 0.14 -0.04 3.95 3.95 2x49A1 SER 594 HB3 0.00 0.18 0.08 -0.04 3.93 4.15 2x49A1 ALA 595 H 0.02 0.23 0.18 -0.55 8.40 8.29 2x49A1 ALA 595 HA 0.04 0.08 0.37 -0.75 4.34 4.07 2x49A1 ALA 595 HB3 0.02 0.04 0.11 -0.04 1.41 1.54 2x49A1 GLU 596 H 0.01 0.03 -0.39 -0.55 8.60 7.71 2x49A1 GLU 596 HA 0.00 0.12 0.27 -0.75 4.29 3.94 2x49A1 GLU 596 HB2 0.00 -0.03 0.07 -0.04 2.09 2.09 2x49A1 GLU 596 HB3 0.00 0.07 -0.04 -0.04 1.99 1.98 2x49A1 GLU 596 HG2 0.00 0.07 0.00 -0.04 2.34 2.37 2x49A1 GLU 596 HG3 0.00 0.03 -0.01 -0.04 2.34 2.32 2x49A1 VAL 597 H 0.00 0.14 -0.16 -0.55 8.24 7.68 2x49A1 VAL 597 HA 0.00 0.08 0.33 -0.75 4.13 3.79 2x49A1 VAL 597 HB -0.00 0.05 0.11 -0.04 2.12 2.24 2x49A1 VAL 597 HG13 -0.00 0.01 -0.10 -0.04 0.97 0.83 2x49A1 VAL 597 HG23 -0.00 -0.00 0.03 -0.04 0.95 0.93 2x49A1 GLU 598 H 0.01 0.50 -0.28 -0.55 8.60 8.29 2x49A1 GLU 598 HA 0.00 0.02 0.28 -0.75 4.29 3.83 2x49A1 GLU 598 HB2 0.02 0.11 0.07 -0.04 2.09 2.25 2x49A1 GLU 598 HB3 0.01 -0.06 -0.01 -0.04 1.99 1.89 2x49A1 GLU 598 HG2 -0.01 -0.04 -0.01 -0.04 2.34 2.24 2x49A1 GLU 598 HG3 0.02 0.21 -0.12 -0.04 2.34 2.41 2x49A1 ASP 599 H 0.00 0.38 -0.51 -0.55 8.40 7.73 2x49A1 ASP 599 HA -0.01 0.02 0.30 -0.75 4.63 4.19 2x49A1 ASP 599 HB2 -0.00 0.17 0.17 -0.04 2.71 3.00 2x49A1 ASP 599 HB3 -0.01 -0.01 -0.02 -0.04 2.70 2.62 2x49A1 VAL 600 H -0.01 0.35 -0.21 -0.55 8.24 7.82 2x49A1 VAL 600 HA -0.01 0.04 0.35 -0.75 4.13 3.75 2x49A1 VAL 600 HB -0.00 0.12 0.13 -0.04 2.12 2.33 2x49A1 VAL 600 HG13 -0.01 -0.01 -0.14 -0.04 0.97 0.77 2x49A1 VAL 600 HG23 -0.00 0.03 0.03 -0.04 0.95 0.97 2x49A1 ILE 601 H -0.01 0.37 -0.35 -0.55 8.25 7.70 2x49A1 ILE 601 HA -0.03 0.04 0.27 -0.75 4.18 3.70 2x49A1 ILE 601 HB -0.00 0.12 0.11 -0.04 1.89 2.08 2x49A1 ILE 601 HG12 0.00 0.08 -0.01 -0.04 1.49 1.52 2x49A1 ILE 601 HG13 0.02 -0.04 -0.07 -0.04 1.21 1.08 2x49A1 ILE 601 HG23 0.01 -0.01 -0.17 -0.04 0.93 0.72 2x49A1 ILE 601 HD13 0.02 -0.00 -0.11 -0.04 0.88 0.75 2x49A1 ARG 602 H -0.03 0.42 -0.16 -0.55 8.46 8.13 2x49A1 ARG 602 HA -0.09 0.00 0.21 -0.75 4.34 3.71 2x49A1 ARG 602 HB2 -0.02 0.10 0.09 -0.04 1.90 2.03 2x49A1 ARG 602 HB3 -0.03 0.06 0.06 -0.04 1.80 1.85 2x49A1 ARG 602 HG2 -0.05 0.04 0.00 -0.04 1.67 1.63 2x49A1 ARG 602 HG3 -0.04 -0.04 -0.02 -0.04 1.67 1.53 2x49A1 ARG 602 HD2 -0.01 0.03 -0.03 -0.04 3.22 3.16 2x49A1 ARG 602 HD3 -0.01 -0.06 -0.04 -0.04 3.22 3.08 2x49A1 LYS 603 H -0.05 0.44 -0.33 -0.55 8.42 7.93 2x49A1 LYS 603 HA -0.06 0.03 0.28 -0.75 4.32 3.82 2x49A1 LYS 603 HB2 -0.03 -0.01 0.10 -0.04 1.87 1.88 2x49A1 LYS 603 HB3 -0.04 0.06 0.00 -0.04 1.79 1.77 2x49A1 LYS 603 HG2 -0.04 -0.01 0.11 -0.04 1.46 1.48 2x49A1 LYS 603 HG3 -0.03 -0.06 0.02 -0.04 1.46 1.36 2x49A1 LYS 603 HD2 -0.03 -0.03 -0.09 -0.04 1.69 1.49 2x49A1 LYS 603 HD3 -0.05 0.07 0.03 -0.04 1.68 1.70 2x49A1 LYS 603 HE2 -0.02 -0.03 0.02 -0.04 2.99 2.92 2x49A1 LYS 603 HE3 -0.02 -0.04 0.01 -0.04 2.99 2.90 2x49A1 GLY 604 H -0.09 0.31 -0.57 -0.55 8.43 7.53 2x49A1 GLY 604 HA2 -0.07 0.13 0.54 -0.51 4.01 4.10 2x49A1 GLY 604 HA3 -0.08 -0.08 0.22 -0.51 4.01 3.56 2x49A1 ILE 605 H -0.18 0.39 -0.34 -0.55 8.25 7.57 2x49A1 ILE 605 HA -0.39 0.06 0.66 -0.75 4.18 3.76 2x49A1 ILE 605 HB -0.24 0.12 0.14 -0.04 1.89 1.88 2x49A1 ILE 605 HG12 -1.01 -0.09 -0.12 -0.04 1.49 0.22 2x49A1 ILE 605 HG13 -0.36 0.25 -0.02 -0.04 1.21 1.05 2x49A1 ILE 605 HG23 -0.35 -0.04 -0.28 -0.04 0.93 0.22 2x49A1 ILE 605 HD13 -0.28 -0.04 -0.06 -0.04 0.88 0.46 2x49A1 ARG 606 H -0.46 0.75 0.44 -0.55 8.46 8.64 2x49A1 ARG 606 HA -0.25 0.12 0.91 -0.75 4.34 4.36 2x49A1 ARG 606 HB2 -1.10 0.02 0.15 -0.04 1.90 0.93 2x49A1 ARG 606 HB3 -0.57 -0.02 -0.06 -0.04 1.80 1.10 2x49A1 ARG 606 HG2 -0.20 0.07 -0.07 -0.04 1.67 1.43 2x49A1 ARG 606 HG3 -0.24 0.09 -0.08 -0.04 1.67 1.40 2x49A1 ARG 606 HD2 -0.05 -0.00 -0.02 -0.04 3.22 3.11 2x49A1 ARG 606 HD3 -0.11 -0.06 -0.04 -0.04 3.22 2.98 2x49A1 GLN 607 H -0.16 0.20 0.17 -0.55 8.47 8.13 2x49A1 GLN 607 HA -0.10 0.07 0.95 -0.75 4.36 4.53 2x49A1 GLN 607 HB2 -0.06 -0.01 0.13 -0.04 2.15 2.17 2x49A1 GLN 607 HB3 -0.02 0.10 -0.04 -0.04 2.02 2.01 2x49A1 GLN 607 HG2 -0.02 -0.03 0.00 -0.04 2.40 2.32 2x49A1 GLN 607 HG3 -0.06 -0.00 -0.08 -0.04 2.39 2.21 2x49A1 GLN 607 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.92 2x49A1 GLN 607 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.60 2x49A1 THR 608 H 0.01 0.26 0.07 -0.55 8.28 8.07 2x49A1 THR 608 HA 0.02 0.24 0.89 -0.75 4.39 4.79 2x49A1 THR 608 HB 0.10 -0.12 0.20 -0.04 4.32 4.46 2x49A1 THR 608 HG23 0.20 0.05 -0.11 -0.04 1.22 1.32 2x49A1 SER 609 H 0.05 0.14 0.15 -0.55 8.46 8.26 2x49A1 SER 609 HA 0.04 0.17 0.49 -0.75 4.49 4.43 2x49A1 SER 609 HB2 0.03 0.04 0.12 -0.04 3.95 4.10 2x49A1 SER 609 HB3 0.03 0.03 0.09 -0.04 3.93 4.03 2x49A1 GLY 610 H 0.07 -0.08 -0.28 -0.55 8.43 7.60 2x49A1 GLY 610 HA2 0.05 0.21 0.78 -0.51 4.01 4.54 2x49A1 GLY 610 HA3 0.06 -0.07 0.35 -0.51 4.01 3.85 2x49A1 SER 611 H 0.10 0.10 0.11 -0.55 8.46 8.23 2x49A1 SER 611 HA 0.09 0.11 0.74 -0.75 4.49 4.68 2x49A1 SER 611 HB2 0.13 -0.01 0.06 -0.04 3.95 4.09 2x49A1 SER 611 HB3 0.18 0.18 -0.10 -0.04 3.93 4.15 2x49A1 THR 612 H 0.13 0.11 0.20 -0.55 8.28 8.18 2x49A1 THR 612 HA 0.02 0.27 0.99 -0.75 4.39 4.92 2x49A1 THR 612 HB 0.22 -0.07 0.12 -0.04 4.32 4.55 2x49A1 THR 612 HG23 0.05 0.02 -0.16 -0.04 1.22 1.08 2x49A1 PHE 613 H -0.31 0.66 0.31 -0.55 8.34 8.45 2x49A1 PHE 613 HA 0.23 0.13 0.82 -0.75 4.62 5.05 2x49A1 PHE 613 HB2 0.06 0.04 0.07 -0.04 3.15 3.27 2x49A1 PHE 613 HB3 0.07 -0.03 -0.21 -0.04 3.06 2.86 2x49A1 PHE 613 HD2 0.01 0.04 -0.36 -0.04 7.28 6.94 2x49A1 PHE 613 HE2 -0.00 -0.02 -0.10 -0.04 7.38 7.22 2x49A1 PHE 613 HZ -0.00 -0.01 -0.07 -0.04 7.32 7.20 2x49A1 LEU 614 H 0.27 0.16 0.15 -0.55 8.37 8.40 2x49A1 LEU 614 HA -0.21 0.20 0.67 -0.75 4.35 4.26 2x49A1 LEU 614 HB2 -0.03 -0.04 0.02 -0.04 1.64 1.55 2x49A1 LEU 614 HB3 0.13 -0.00 0.13 -0.04 1.64 1.85 2x49A1 LEU 614 HG 0.01 -0.04 -0.30 -0.04 1.64 1.27 2x49A1 LEU 614 HD13 -0.15 -0.00 -0.16 -0.04 0.93 0.58 2x49A1 LEU 614 HD23 0.08 -0.01 -0.08 -0.04 0.89 0.84 2x49A1 SER 615 H -0.06 0.90 0.24 -0.55 8.46 9.00 2x49A1 SER 615 HA 0.12 0.09 0.87 -0.75 4.49 4.82 2x49A1 SER 615 HB2 0.32 -0.03 -0.15 -0.04 3.95 4.05 2x49A1 SER 615 HB3 0.01 0.11 0.17 -0.04 3.93 4.18 2x49A1 LEU 616 H 0.04 0.25 0.06 -0.55 8.37 8.17 2x49A1 LEU 616 HA 0.00 0.17 0.90 -0.75 4.35 4.67 2x49A1 LEU 616 HB2 0.02 0.01 -0.01 -0.04 1.64 1.62 2x49A1 LEU 616 HB3 0.01 -0.04 -0.09 -0.04 1.64 1.48 2x49A1 LEU 616 HG -0.01 -0.03 -0.22 -0.04 1.64 1.34 2x49A1 LEU 616 HD13 0.01 -0.00 -0.14 -0.04 0.93 0.75 2x49A1 LEU 616 HD23 -0.02 0.07 -0.02 -0.04 0.89 0.88 2x49A1 ASP 617 H 0.01 0.15 0.13 -0.55 8.40 8.14 2x49A1 ASP 617 HA 0.01 0.19 0.46 -0.75 4.63 4.53 2x49A1 ASP 617 HB2 0.01 0.12 0.16 -0.04 2.71 2.96 2x49A1 ASP 617 HB3 0.01 -0.10 0.16 -0.04 2.70 2.73 2x49A1 PRO 618 HA 0.01 0.14 0.50 -0.51 4.44 4.58 2x49A1 PRO 618 HB2 0.01 -0.01 0.10 -0.04 2.28 2.33 2x49A1 PRO 618 HB3 0.01 0.08 0.11 -0.04 2.02 2.17 2x49A1 PRO 618 HG2 0.01 0.06 0.11 -0.04 2.03 2.17 2x49A1 PRO 618 HG3 0.01 0.11 0.12 -0.04 2.03 2.23 2x49A1 PRO 618 HD2 0.01 0.07 0.25 -0.04 3.68 3.96 2x49A1 PRO 618 HD3 0.01 0.21 0.23 -0.04 3.65 4.07 2x49A1 GLU 619 H 0.01 0.13 -0.20 -0.55 8.60 7.99 2x49A1 GLU 619 HA 0.01 0.13 0.39 -0.75 4.29 4.06 2x49A1 GLU 619 HB2 0.00 0.04 0.09 -0.04 2.09 2.18 2x49A1 GLU 619 HB3 0.00 -0.03 0.06 -0.04 1.99 1.99 2x49A1 GLU 619 HG2 0.00 -0.00 -0.14 -0.04 2.34 2.17 2x49A1 GLU 619 HG3 0.00 0.02 0.05 -0.04 2.34 2.38 2x49A1 ALA 620 H 0.01 0.07 -0.35 -0.55 8.40 7.58 2x49A1 ALA 620 HA 0.01 0.07 0.34 -0.75 4.34 4.00 2x49A1 ALA 620 HB3 0.00 0.03 0.07 -0.04 1.41 1.48 2x49A1 SER 621 H 0.01 0.62 -0.16 -0.55 8.46 8.39 2x49A1 SER 621 HA 0.02 0.04 0.42 -0.75 4.49 4.21 2x49A1 SER 621 HB2 0.02 0.01 -0.01 -0.04 3.95 3.94 2x49A1 SER 621 HB3 0.02 -0.00 -0.01 -0.04 3.93 3.90 2x49A1 ALA 622 H 0.01 0.45 -0.29 -0.55 8.40 8.03 2x49A1 ALA 622 HA 0.01 0.05 0.41 -0.75 4.34 4.07 2x49A1 ALA 622 HB3 0.01 0.04 0.12 -0.04 1.41 1.53 2x49A1 ASN 623 H 0.01 0.38 -0.29 -0.55 8.53 8.08 2x49A1 ASN 623 HA 0.01 0.03 0.30 -0.75 4.76 4.36 2x49A1 ASN 623 HB2 0.01 0.06 0.16 -0.04 2.88 3.07 2x49A1 ASN 623 HB3 0.01 -0.04 0.04 -0.04 2.79 2.76 2x49A1 ASN 623 HD21 0.01 -0.04 -0.03 -0.04 7.03 6.93 2x49A1 ASN 623 HD22 0.01 -0.05 -0.05 -0.04 7.74 7.61 2x49A1 LEU 624 H 0.02 0.50 -0.18 -0.55 8.37 8.17 2x49A1 LEU 624 HA 0.02 -0.00 0.46 -0.75 4.35 4.06 2x49A1 LEU 624 HB2 0.01 0.02 0.10 -0.04 1.64 1.73 2x49A1 LEU 624 HB3 0.02 0.12 0.14 -0.04 1.64 1.88 2x49A1 LEU 624 HG 0.02 0.00 -0.17 -0.04 1.64 1.45 2x49A1 LEU 624 HD13 0.01 -0.03 0.06 -0.04 0.93 0.93 2x49A1 LEU 624 HD23 0.01 -0.00 -0.07 -0.04 0.89 0.80 2x49A1 MET 625 H 0.03 0.57 -0.18 -0.55 8.47 8.34 2x49A1 MET 625 HA 0.07 0.01 0.53 -0.75 4.52 4.38 2x49A1 MET 625 HB2 0.03 0.11 0.17 -0.04 2.15 2.42 2x49A1 MET 625 HB3 0.06 -0.04 0.02 -0.04 2.03 2.03 2x49A1 MET 625 HG2 0.04 0.08 0.05 -0.04 2.63 2.75 2x49A1 MET 625 HG3 0.03 0.01 0.02 -0.04 2.56 2.58 2x49A1 MET 625 HE3 0.13 -0.01 0.05 -0.04 2.10 2.23 2x49A1 ASP 626 H 0.03 0.49 -0.22 -0.55 8.40 8.15 2x49A1 ASP 626 HA 0.05 0.03 0.43 -0.75 4.63 4.39 2x49A1 ASP 626 HB2 0.02 0.10 0.16 -0.04 2.71 2.95 2x49A1 ASP 626 HB3 0.03 -0.05 0.04 -0.04 2.70 2.68 2x49A1 LEU 627 H 0.03 0.41 -0.27 -0.55 8.37 7.99 2x49A1 LEU 627 HA 0.02 0.03 0.44 -0.75 4.35 4.09 2x49A1 LEU 627 HB2 0.01 0.01 0.11 -0.04 1.64 1.73 2x49A1 LEU 627 HB3 0.01 0.15 0.20 -0.04 1.64 1.96 2x49A1 LEU 627 HG 0.00 -0.02 -0.26 -0.04 1.64 1.32 2x49A1 LEU 627 HD13 0.00 -0.01 0.04 -0.04 0.93 0.93 2x49A1 LEU 627 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.82 2x49A1 ILE 628 H 0.04 0.52 -0.11 -0.55 8.25 8.15 2x49A1 ILE 628 HA -0.03 -0.05 0.38 -0.75 4.18 3.73 2x49A1 ILE 628 HB 0.08 0.11 0.18 -0.04 1.89 2.22 2x49A1 ILE 628 HG12 -0.01 -0.10 0.01 -0.04 1.49 1.35 2x49A1 ILE 628 HG13 0.01 0.10 0.08 -0.04 1.21 1.36 2x49A1 ILE 628 HG23 -0.09 -0.00 -0.08 -0.04 0.93 0.72 2x49A1 ILE 628 HD13 0.03 -0.01 -0.07 -0.04 0.88 0.79 2x49A1 THR 629 H 0.10 0.60 -0.20 -0.55 8.28 8.23 2x49A1 THR 629 HA 0.16 0.01 0.24 -0.75 4.39 4.05 2x49A1 THR 629 HB 0.11 0.10 0.17 -0.04 4.32 4.66 2x49A1 THR 629 HG23 0.19 -0.02 -0.09 -0.04 1.22 1.26 2x49A1 LEU 630 H 0.04 0.49 -0.22 -0.55 8.37 8.13 2x49A1 LEU 630 HA 0.03 0.01 0.41 -0.75 4.35 4.05 2x49A1 LEU 630 HB2 0.03 0.05 0.16 -0.04 1.64 1.83 2x49A1 LEU 630 HB3 0.01 0.11 0.21 -0.04 1.64 1.93 2x49A1 LEU 630 HG 0.01 -0.01 -0.16 -0.04 1.64 1.44 2x49A1 LEU 630 HD13 0.02 -0.01 0.06 -0.04 0.93 0.96 2x49A1 LEU 630 HD23 0.01 -0.02 0.01 -0.04 0.89 0.85 2x49A1 LYS 631 H -0.01 0.46 -0.21 -0.55 8.42 8.10 2x49A1 LYS 631 HA -0.01 0.04 0.42 -0.75 4.32 4.01 2x49A1 LYS 631 HB2 -0.05 0.08 0.11 -0.04 1.87 1.97 2x49A1 LYS 631 HB3 -0.04 -0.02 0.07 -0.04 1.79 1.77 2x49A1 LYS 631 HG2 -0.01 0.26 0.13 -0.04 1.46 1.80 2x49A1 LYS 631 HG3 -0.02 -0.25 0.08 -0.04 1.46 1.23 2x49A1 LYS 631 HD2 -0.01 0.07 0.11 -0.04 1.69 1.81 2x49A1 LYS 631 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.61 2x49A1 LYS 631 HE2 -0.00 0.01 0.02 -0.04 2.99 2.97 2x49A1 LYS 631 HE3 -0.01 -0.06 0.03 -0.04 2.99 2.91 2x49A1 LEU 632 H -0.07 0.43 -0.29 -0.55 8.37 7.89 2x49A1 LEU 632 HA -0.10 0.06 0.57 -0.75 4.35 4.14 2x49A1 LEU 632 HB2 -0.27 0.10 0.05 -0.04 1.64 1.48 2x49A1 LEU 632 HB3 -0.27 -0.05 0.03 -0.04 1.64 1.31 2x49A1 LEU 632 HG -0.28 0.08 -0.04 -0.04 1.64 1.35 2x49A1 LEU 632 HD13 -1.06 -0.02 -0.11 -0.04 0.93 -0.31 2x49A1 LEU 632 HD23 -0.32 -0.01 -0.09 -0.04 0.89 0.43 2x49A1 ASP 633 H 0.00 0.28 -0.40 -0.55 8.40 7.73 2x49A1 ASP 633 HA 0.07 0.01 0.11 -0.75 4.63 4.06 2x49A1 ASP 633 HB2 0.05 0.07 0.12 -0.04 2.71 2.91 2x49A1 ASP 633 HB3 0.03 0.08 0.13 -0.04 2.70 2.90 2x49A1 ASP 634 H 0.02 0.14 -0.35 -0.55 8.40 7.67 2x49A1 ASP 634 HA 0.04 0.21 0.66 -0.75 4.63 4.79 2x49A1 ASP 634 HB2 0.03 -0.05 0.13 -0.04 2.71 2.78 2x49A1 ASP 634 HB3 0.02 -0.03 -0.02 -0.04 2.70 2.63 2x49A1 LEU 635 H 0.04 0.41 -0.22 -0.55 8.37 8.06 2x49A1 LEU 635 HA 0.04 -0.03 0.46 -0.75 4.35 4.07 2x49A1 LEU 635 HB2 0.09 0.12 0.06 -0.04 1.64 1.87 2x49A1 LEU 635 HB3 0.06 -0.10 0.06 -0.04 1.64 1.62 2x49A1 LEU 635 HG 0.00 0.11 0.08 -0.04 1.64 1.79 2x49A1 LEU 635 HD13 -0.03 -0.02 -0.01 -0.04 0.93 0.83 2x49A1 LEU 635 HD23 0.00 -0.03 -0.05 -0.04 0.89 0.77 2x49A1 LEU 636 H 0.06 0.08 0.19 -0.55 8.37 8.15 2x49A1 LEU 636 HA 0.21 0.22 0.82 -0.75 4.35 4.85 2x49A1 LEU 636 HB2 0.07 0.09 0.02 -0.04 1.64 1.78 2x49A1 LEU 636 HB3 0.13 -0.08 0.01 -0.04 1.64 1.66 2x49A1 LEU 636 HG 0.07 0.13 -0.05 -0.04 1.64 1.74 2x49A1 LEU 636 HD13 0.01 -0.04 -0.05 -0.04 0.93 0.81 2x49A1 LEU 636 HD23 0.19 0.03 -0.15 -0.04 0.89 0.92 2x49A1 ILE 637 H 0.07 0.01 0.03 -0.55 8.25 7.81 2x49A1 ILE 637 HA 0.07 0.20 0.93 -0.75 4.18 4.63 2x49A1 ILE 637 HB 0.05 -0.07 0.08 -0.04 1.89 1.91 2x49A1 ILE 637 HG12 0.07 0.13 0.11 -0.04 1.49 1.77 2x49A1 ILE 637 HG13 0.05 -0.10 -0.08 -0.04 1.21 1.04 2x49A1 ILE 637 HG23 0.05 0.07 -0.08 -0.04 0.93 0.94 2x49A1 ILE 637 HD13 0.03 -0.00 0.01 -0.04 0.88 0.88 2x49A1 ALA 638 H -0.06 0.18 0.15 -0.55 8.40 8.12 2x49A1 ALA 638 HA -0.27 -0.01 0.43 -0.75 4.34 3.74 2x49A1 ALA 638 HB3 -0.36 0.03 0.06 -0.04 1.41 1.10 2x49A1 HIS 639 H -0.20 0.10 0.14 -0.55 8.41 7.91 2x49A1 HIS 639 HA 0.01 0.13 0.24 -0.75 4.63 4.25 2x49A1 HIS 639 HB2 0.09 -0.05 -0.03 -0.04 3.26 3.23 2x49A1 HIS 639 HB3 0.05 0.05 -0.16 -0.04 3.20 3.09 2x49A1 HIS 639 HD2 -0.04 0.11 -0.09 -0.04 6.97 6.91 2x49A1 HIS 639 HE1 0.10 -0.04 -0.06 -0.04 7.75 7.70 2x49A1 LYS 640 H 0.17 -0.03 -0.22 -0.55 8.42 7.79 2x49A1 LYS 640 HA 0.17 0.40 0.46 -0.75 4.32 4.60 2x49A1 LYS 640 HB2 0.06 0.06 0.10 -0.04 1.87 2.06 2x49A1 LYS 640 HB3 0.13 -0.05 0.08 -0.04 1.79 1.91 2x49A1 LYS 640 HG2 0.25 -0.14 -0.06 -0.04 1.46 1.47 2x49A1 LYS 640 HG3 0.30 0.07 -0.27 -0.04 1.46 1.52 2x49A1 LYS 640 HD2 -0.17 0.06 -0.15 -0.04 1.69 1.39 2x49A1 LYS 640 HD3 0.13 -0.01 -0.06 -0.04 1.68 1.70 2x49A1 LYS 640 HE2 0.21 -0.04 -0.07 -0.04 2.99 3.04 2x49A1 LYS 640 HE3 0.46 -0.04 -0.07 -0.04 2.99 3.31 2x49A1 ASP 641 H 0.16 0.30 -0.62 -0.55 8.40 7.69 2x49A1 ASP 641 HA 0.19 0.17 0.66 -0.75 4.63 4.90 2x49A1 ASP 641 HB2 0.10 0.09 0.02 -0.04 2.71 2.87 2x49A1 ASP 641 HB3 0.08 -0.03 0.13 -0.04 2.70 2.84 2x49A1 LEU 642 H 0.13 0.36 -0.26 -0.55 8.37 8.05 2x49A1 LEU 642 HA 0.05 0.26 0.87 -0.75 4.35 4.78 2x49A1 LEU 642 HB2 0.05 0.06 -0.01 -0.04 1.64 1.70 2x49A1 LEU 642 HB3 -0.00 -0.08 -0.06 -0.04 1.64 1.46 2x49A1 LEU 642 HG 0.07 0.08 -0.35 -0.04 1.64 1.40 2x49A1 LEU 642 HD13 0.05 -0.05 -0.16 -0.04 0.93 0.73 2x49A1 LEU 642 HD23 0.02 -0.00 -0.20 -0.04 0.89 0.67 2x49A1 VAL 643 H -0.01 0.39 0.38 -0.55 8.24 8.45 2x49A1 VAL 643 HA -0.08 0.26 0.53 -0.75 4.13 4.09 2x49A1 VAL 643 HB -0.23 -0.05 -0.07 -0.04 2.12 1.72 2x49A1 VAL 643 HG13 -0.34 0.01 -0.16 -0.04 0.97 0.44 2x49A1 VAL 643 HG23 -0.09 -0.00 -0.18 -0.04 0.95 0.64 2x49A1 LEU 644 H -0.11 0.83 0.31 -0.55 8.37 8.85 2x49A1 LEU 644 HA -0.07 0.22 0.99 -0.75 4.35 4.73 2x49A1 LEU 644 HB2 -0.10 0.06 0.02 -0.04 1.64 1.58 2x49A1 LEU 644 HB3 -0.09 -0.06 0.11 -0.04 1.64 1.56 2x49A1 LEU 644 HG -0.08 -0.08 -0.17 -0.04 1.64 1.27 2x49A1 LEU 644 HD13 -0.08 0.06 -0.15 -0.04 0.93 0.72 2x49A1 LEU 644 HD23 -0.08 -0.00 -0.12 -0.04 0.89 0.64 2x49A1 LEU 645 H -0.04 0.59 0.37 -0.55 8.37 8.74 2x49A1 LEU 645 HA -0.14 0.33 0.89 -0.75 4.35 4.67 2x49A1 LEU 645 HB2 0.11 -0.08 0.09 -0.04 1.64 1.72 2x49A1 LEU 645 HB3 0.18 -0.05 -0.10 -0.04 1.64 1.63 2x49A1 LEU 645 HG -0.00 0.06 -0.22 -0.04 1.64 1.44 2x49A1 LEU 645 HD13 0.09 -0.01 -0.16 -0.04 0.93 0.80 2x49A1 LEU 645 HD23 -0.03 0.03 -0.26 -0.04 0.89 0.59 2x49A1 THR 646 H -0.44 0.62 0.34 -0.55 8.28 8.25 2x49A1 THR 646 HA -0.51 0.15 0.76 -0.75 4.39 4.03 2x49A1 THR 646 HB -0.17 0.07 -0.31 -0.04 4.32 3.88 2x49A1 THR 646 HG23 -0.20 0.10 -0.31 -0.04 1.22 0.77 2x49A1 SER 647 H -0.28 0.16 0.14 -0.55 8.46 7.94 2x49A1 SER 647 HA -0.27 0.06 0.62 -0.75 4.49 4.15 2x49A1 SER 647 HB2 -0.03 -0.01 0.09 -0.04 3.95 3.96 2x49A1 SER 647 HB3 0.02 -0.04 0.12 -0.04 3.93 3.99 2x49A1 VAL 648 H -0.04 0.19 0.24 -0.55 8.24 8.08 2x49A1 VAL 648 HA -0.11 0.09 0.38 -0.75 4.13 3.74 2x49A1 VAL 648 HB -0.03 -0.05 0.16 -0.04 2.12 2.16 2x49A1 VAL 648 HG13 -0.00 0.03 0.00 -0.04 0.97 0.96 2x49A1 VAL 648 HG23 -0.08 0.04 0.00 -0.04 0.95 0.87 2x49A1 ASP 649 H -0.01 0.04 -0.22 -0.55 8.40 7.66 2x49A1 ASP 649 HA 0.03 0.15 0.34 -0.75 4.63 4.40 2x49A1 ASP 649 HB2 0.03 0.09 0.07 -0.04 2.71 2.86 2x49A1 ASP 649 HB3 0.02 0.01 0.06 -0.04 2.70 2.74 2x49A1 VAL 650 H -0.01 0.21 -0.48 -0.55 8.24 7.41 2x49A1 VAL 650 HA 0.28 0.27 0.84 -0.75 4.13 4.77 2x49A1 VAL 650 HB 0.06 -0.01 0.01 -0.04 2.12 2.14 2x49A1 VAL 650 HG13 0.01 0.04 -0.18 -0.04 0.97 0.80 2x49A1 VAL 650 HG23 -0.03 -0.02 -0.08 -0.04 0.95 0.78 2x49A1 ARG 651 H -0.06 0.28 -0.14 -0.55 8.46 7.99 2x49A1 ARG 651 HA -0.10 0.03 0.12 -0.75 4.34 3.64 2x49A1 ARG 651 HB2 -0.14 0.02 -0.05 -0.04 1.90 1.69 2x49A1 ARG 651 HB3 -0.13 0.01 0.06 -0.04 1.80 1.70 2x49A1 ARG 651 HG2 -0.12 0.03 -0.27 -0.04 1.67 1.27 2x49A1 ARG 651 HG3 -0.15 -0.04 -0.55 -0.04 1.67 0.89 2x49A1 ARG 651 HD2 -0.11 0.24 -0.01 -0.04 3.22 3.31 2x49A1 ARG 651 HD3 -0.12 -0.15 -0.05 -0.04 3.22 2.86 2x49A1 ARG 652 H -0.22 0.17 -0.19 -0.55 8.46 7.67 2x49A1 ARG 652 HA -0.18 0.14 0.20 -0.75 4.34 3.74 2x49A1 ARG 652 HB2 -0.33 0.05 0.04 -0.04 1.90 1.62 2x49A1 ARG 652 HB3 -0.28 0.03 0.04 -0.04 1.80 1.55 2x49A1 ARG 652 HG2 -0.83 -0.06 -0.08 -0.04 1.67 0.67 2x49A1 ARG 652 HG3 -1.27 0.02 -0.20 -0.04 1.67 0.18 2x49A1 ARG 652 HD2 -0.34 0.01 -0.08 -0.04 3.22 2.78 2x49A1 ARG 652 HD3 -0.31 0.01 -0.04 -0.04 3.22 2.84 2x49A1 PHE 653 H -0.19 0.17 -0.41 -0.55 8.34 7.35 2x49A1 PHE 653 HA -0.01 0.08 0.48 -0.75 4.62 4.42 2x49A1 PHE 653 HB2 -0.03 0.08 0.01 -0.04 3.15 3.18 2x49A1 PHE 653 HB3 -0.01 -0.01 -0.04 -0.04 3.06 2.96 2x49A1 PHE 653 HD2 -0.01 -0.01 -0.01 -0.04 7.28 7.21 2x49A1 PHE 653 HE2 -0.01 0.11 -0.12 -0.04 7.38 7.32 2x49A1 PHE 653 HZ -0.03 -0.02 -0.18 -0.04 7.32 7.05 2x49A1 ILE 654 H 0.07 0.57 -0.07 -0.55 8.25 8.28 2x49A1 ILE 654 HA 0.05 0.02 0.51 -0.75 4.18 4.00 2x49A1 ILE 654 HB -0.02 0.11 0.02 -0.04 1.89 1.97 2x49A1 ILE 654 HG12 0.02 -0.02 -0.05 -0.04 1.49 1.39 2x49A1 ILE 654 HG13 0.05 0.04 -0.03 -0.04 1.21 1.23 2x49A1 ILE 654 HG23 -0.01 -0.00 -0.17 -0.04 0.93 0.71 2x49A1 ILE 654 HD13 -0.03 -0.03 -0.16 -0.04 0.88 0.62 2x49A1 LYS 655 H -0.03 0.49 -0.18 -0.55 8.42 8.15 2x49A1 LYS 655 HA -0.00 0.08 0.32 -0.75 4.32 3.96 2x49A1 LYS 655 HB2 -0.05 -0.01 0.10 -0.04 1.87 1.87 2x49A1 LYS 655 HB3 -0.06 0.02 0.14 -0.04 1.79 1.85 2x49A1 LYS 655 HG2 -0.03 -0.00 -0.00 -0.04 1.46 1.39 2x49A1 LYS 655 HG3 -0.01 -0.01 -0.24 -0.04 1.46 1.16 2x49A1 LYS 655 HD2 0.01 -0.01 0.04 -0.04 1.69 1.70 2x49A1 LYS 655 HD3 -0.00 -0.06 0.06 -0.04 1.68 1.63 2x49A1 LYS 655 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 2x49A1 LYS 655 HE3 0.02 -0.06 -0.05 -0.04 2.99 2.85 2x49A1 LYS 656 H -0.01 0.40 -0.20 -0.55 8.42 8.05 2x49A1 LYS 656 HA 0.01 0.04 0.21 -0.75 4.32 3.82 2x49A1 LYS 656 HB2 -0.01 0.04 0.14 -0.04 1.87 2.01 2x49A1 LYS 656 HB3 0.07 0.04 0.13 -0.04 1.79 1.98 2x49A1 LYS 656 HG2 0.05 -0.01 -0.07 -0.04 1.46 1.39 2x49A1 LYS 656 HG3 0.02 0.00 0.06 -0.04 1.46 1.50 2x49A1 LYS 656 HD2 0.02 -0.00 0.02 -0.04 1.69 1.70 2x49A1 LYS 656 HD3 0.09 -0.04 0.02 -0.04 1.68 1.71 2x49A1 LYS 656 HE2 0.02 0.03 0.01 -0.04 2.99 3.01 2x49A1 LYS 656 HE3 0.02 -0.03 0.01 -0.04 2.99 2.95 2x49A1 MET 657 H 0.05 0.39 -0.36 -0.55 8.47 8.01 2x49A1 MET 657 HA 0.05 0.01 0.41 -0.75 4.52 4.23 2x49A1 MET 657 HB2 0.06 -0.07 0.08 -0.04 2.15 2.18 2x49A1 MET 657 HB3 0.06 0.11 0.22 -0.04 2.03 2.38 2x49A1 MET 657 HG2 0.05 0.01 -0.13 -0.04 2.63 2.52 2x49A1 MET 657 HG3 0.05 -0.03 -0.08 -0.04 2.56 2.45 2x49A1 MET 657 HE3 0.04 -0.01 -0.01 -0.04 2.10 2.08 2x49A1 ILE 658 H 0.05 0.55 -0.12 -0.55 8.25 8.18 2x49A1 ILE 658 HA 0.11 0.05 0.35 -0.75 4.18 3.93 2x49A1 ILE 658 HB 0.26 -0.08 0.08 -0.04 1.89 2.12 2x49A1 ILE 658 HG12 0.04 0.17 0.04 -0.04 1.49 1.70 2x49A1 ILE 658 HG13 0.10 0.11 -0.30 -0.04 1.21 1.08 2x49A1 ILE 658 HG23 0.07 -0.00 -0.03 -0.04 0.93 0.93 2x49A1 ILE 658 HD13 0.01 -0.01 -0.10 -0.04 0.88 0.74 2x49A1 GLU 659 H 0.04 0.36 -0.30 -0.55 8.60 8.15 2x49A1 GLU 659 HA 0.07 0.15 -0.20 -0.75 4.29 3.56 2x49A1 GLU 659 HB2 0.03 0.02 0.04 -0.04 2.09 2.13 2x49A1 GLU 659 HB3 0.03 0.14 0.04 -0.04 1.99 2.16 2x49A1 GLU 659 HG2 0.02 0.16 0.02 -0.04 2.34 2.50 2x49A1 GLU 659 HG3 0.01 -0.05 -0.24 -0.04 2.34 2.03 2x49A1 GLY 660 H 0.00 0.16 -0.36 -0.55 8.43 7.69 2x49A1 GLY 660 HA2 -0.02 0.08 0.40 -0.51 4.01 3.96 2x49A1 GLY 660 HA3 -0.03 -0.00 0.26 -0.51 4.01 3.73 2x49A1 ARG 661 H -0.12 0.15 -0.11 -0.55 8.46 7.82 2x49A1 ARG 661 HA -0.27 0.13 0.64 -0.75 4.34 4.09 2x49A1 ARG 661 HB2 -0.30 -0.05 0.07 -0.04 1.90 1.58 2x49A1 ARG 661 HB3 -0.78 0.06 0.07 -0.04 1.80 1.10 2x49A1 ARG 661 HG2 -1.60 -0.01 -0.09 -0.04 1.67 -0.07 2x49A1 ARG 661 HG3 -0.45 -0.00 0.11 -0.04 1.67 1.29 2x49A1 ARG 661 HD2 -0.18 -0.02 -0.00 -0.04 3.22 2.97 2x49A1 ARG 661 HD3 -0.23 0.01 -0.02 -0.04 3.22 2.94 2x49A1 PHE 662 H -0.07 0.53 -0.09 -0.55 8.34 8.16 2x49A1 PHE 662 HA 0.09 0.10 0.77 -0.75 4.62 4.82 2x49A1 PHE 662 HB2 -0.01 0.11 0.12 -0.04 3.15 3.33 2x49A1 PHE 662 HB3 0.00 -0.08 0.07 -0.04 3.06 3.02 2x49A1 PHE 662 HD2 0.10 0.01 -0.01 -0.04 7.28 7.34 2x49A1 PHE 662 HE2 0.07 -0.04 -0.05 -0.04 7.38 7.32 2x49A1 PHE 662 HZ 0.03 -0.02 -0.03 -0.04 7.32 7.26 2x49A1 PRO 663 HA 0.07 0.13 0.26 -0.51 4.44 4.39 2x49A1 PRO 663 HB2 0.05 -0.00 -0.01 -0.04 2.28 2.27 2x49A1 PRO 663 HB3 0.03 0.16 0.10 -0.04 2.02 2.27 2x49A1 PRO 663 HG2 0.06 -0.07 0.01 -0.04 2.03 1.99 2x49A1 PRO 663 HG3 0.01 0.06 0.01 -0.04 2.03 2.06 2x49A1 PRO 663 HD2 0.07 0.08 0.07 -0.04 3.68 3.86 2x49A1 PRO 663 HD3 -0.02 0.23 -0.56 -0.04 3.65 3.26 2x49A1 ASP 664 H 0.18 0.02 -0.45 -0.55 8.40 7.60 2x49A1 ASP 664 HA 0.11 0.25 0.50 -0.75 4.63 4.73 2x49A1 ASP 664 HB2 0.18 -0.09 -0.06 -0.04 2.71 2.71 2x49A1 ASP 664 HB3 0.14 -0.03 0.05 -0.04 2.70 2.82 2x49A1 LEU 665 H 0.14 0.37 -0.39 -0.55 8.37 7.95 2x49A1 LEU 665 HA 0.08 0.28 0.70 -0.75 4.35 4.65 2x49A1 LEU 665 HB2 -0.04 -0.14 -0.06 -0.04 1.64 1.36 2x49A1 LEU 665 HB3 0.02 0.08 0.09 -0.04 1.64 1.79 2x49A1 LEU 665 HG -0.08 0.01 -0.24 -0.04 1.64 1.29 2x49A1 LEU 665 HD13 -0.08 0.02 -0.16 -0.04 0.93 0.67 2x49A1 LEU 665 HD23 -0.37 -0.04 -0.09 -0.04 0.89 0.35 2x49A1 GLU 666 H 0.07 0.33 0.14 -0.55 8.60 8.59 2x49A1 GLU 666 HA 0.01 0.11 0.52 -0.75 4.29 4.18 2x49A1 GLU 666 HB2 -0.12 0.02 0.09 -0.04 2.09 2.04 2x49A1 GLU 666 HB3 -0.04 -0.03 0.09 -0.04 1.99 1.98 2x49A1 GLU 666 HG2 0.25 0.06 -0.02 -0.04 2.34 2.59 2x49A1 GLU 666 HG3 0.46 0.12 -0.05 -0.04 2.34 2.83 2x49A1 VAL 667 H -0.08 0.24 0.15 -0.55 8.24 8.00 2x49A1 VAL 667 HA -0.13 0.22 0.98 -0.75 4.13 4.45 2x49A1 VAL 667 HB -0.08 -0.03 0.10 -0.04 2.12 2.06 2x49A1 VAL 667 HG13 -0.11 -0.04 -0.18 -0.04 0.97 0.61 2x49A1 VAL 667 HG23 -0.05 0.03 -0.21 -0.04 0.95 0.68 2x49A1 LEU 668 H -0.17 0.69 0.27 -0.55 8.37 8.61 2x49A1 LEU 668 HA -0.15 0.13 0.86 -0.75 4.35 4.44 2x49A1 LEU 668 HB2 -0.15 -0.01 -0.06 -0.04 1.64 1.37 2x49A1 LEU 668 HB3 -0.12 -0.02 -0.02 -0.04 1.64 1.43 2x49A1 LEU 668 HG -0.43 0.01 -0.20 -0.04 1.64 0.98 2x49A1 LEU 668 HD13 -0.29 0.02 -0.16 -0.04 0.93 0.45 2x49A1 LEU 668 HD23 -0.40 0.04 -0.19 -0.04 0.89 0.29 2x49A1 SER 669 H -0.11 0.15 0.14 -0.55 8.46 8.09 2x49A1 SER 669 HA -0.32 0.40 0.86 -0.75 4.49 4.68 2x49A1 SER 669 HB2 -0.14 -0.14 0.09 -0.04 3.95 3.71 2x49A1 SER 669 HB3 -0.13 0.08 0.03 -0.04 3.93 3.87 2x49A1 PHE 670 H -0.41 0.34 0.25 -0.55 8.34 7.97 2x49A1 PHE 670 HA -0.03 0.15 0.34 -0.75 4.62 4.33 2x49A1 PHE 670 HB2 -0.01 -0.10 0.09 -0.04 3.15 3.08 2x49A1 PHE 670 HB3 -0.01 0.09 -0.00 -0.04 3.06 3.09 2x49A1 PHE 670 HD2 -0.02 -0.01 -0.06 -0.04 7.28 7.15 2x49A1 PHE 670 HE2 -0.02 0.01 -0.14 -0.04 7.38 7.19 2x49A1 PHE 670 HZ -0.02 0.08 -0.08 -0.04 7.32 7.26 2x49A1 GLY 671 H 0.07 -0.01 -0.15 -0.55 8.43 7.80 2x49A1 GLY 671 HA2 0.07 0.14 0.46 -0.51 4.01 4.16 2x49A1 GLY 671 HA3 0.05 0.03 0.27 -0.51 4.01 3.84 2x49A1 GLU 672 H 0.01 0.07 -0.40 -0.55 8.60 7.73 2x49A1 GLU 672 HA 0.02 0.08 0.46 -0.75 4.29 4.10 2x49A1 GLU 672 HB2 -0.04 0.03 0.15 -0.04 2.09 2.19 2x49A1 GLU 672 HB3 -0.00 0.09 0.06 -0.04 1.99 2.09 2x49A1 GLU 672 HG2 0.00 0.14 -0.02 -0.04 2.34 2.43 2x49A1 GLU 672 HG3 -0.02 -0.13 -0.02 -0.04 2.34 2.13 2x49A1 ILE 673 H 0.04 0.27 -0.51 -0.55 8.25 7.50 2x49A1 ILE 673 HA 0.03 0.18 0.68 -0.75 4.18 4.32 2x49A1 ILE 673 HB 0.02 -0.01 0.07 -0.04 1.89 1.93 2x49A1 ILE 673 HG12 0.09 -0.01 -0.04 -0.04 1.49 1.48 2x49A1 ILE 673 HG13 0.06 0.12 -0.11 -0.04 1.21 1.24 2x49A1 ILE 673 HG23 -0.01 0.01 -0.20 -0.04 0.93 0.70 2x49A1 ILE 673 HD13 0.06 -0.02 -0.09 -0.04 0.88 0.79 2x49A1 ALA 674 H 0.04 0.37 -0.44 -0.55 8.40 7.82 2x49A1 ALA 674 HA 0.02 0.06 0.34 -0.75 4.34 4.01 2x49A1 ALA 674 HB3 0.03 -0.01 0.10 -0.04 1.41 1.49 2x49A1 ASP 675 H 0.03 0.09 -0.39 -0.55 8.40 7.58 2x49A1 ASP 675 HA 0.02 0.17 0.54 -0.75 4.63 4.60 2x49A1 ASP 675 HB2 0.06 -0.02 0.01 -0.04 2.71 2.72 2x49A1 ASP 675 HB3 0.09 0.03 0.11 -0.04 2.70 2.89 2x49A1 SER 676 H 0.00 0.36 -0.57 -0.55 8.46 7.70 2x49A1 SER 676 HA -0.06 0.03 0.32 -0.75 4.49 4.03 2x49A1 SER 676 HB2 -0.02 -0.06 -0.07 -0.04 3.95 3.76 2x49A1 SER 676 HB3 -0.01 -0.09 0.02 -0.04 3.93 3.82 2x49A1 LYS 677 H -0.05 0.11 -0.08 -0.55 8.42 7.84 2x49A1 LYS 677 HA -0.03 0.16 0.70 -0.75 4.32 4.39 2x49A1 LYS 677 HB2 -0.06 0.08 0.12 -0.04 1.87 1.97 2x49A1 LYS 677 HB3 -0.04 -0.09 0.17 -0.04 1.79 1.78 2x49A1 LYS 677 HG2 -0.04 -0.03 -0.01 -0.04 1.46 1.34 2x49A1 LYS 677 HG3 -0.06 0.14 -0.28 -0.04 1.46 1.22 2x49A1 LYS 677 HD2 -0.12 0.07 -0.04 -0.04 1.69 1.55 2x49A1 LYS 677 HD3 -0.05 -0.03 -0.02 -0.04 1.68 1.54 2x49A1 LYS 677 HE2 -0.02 -0.05 -0.02 -0.04 2.99 2.86 2x49A1 LYS 677 HE3 -0.03 0.05 -0.03 -0.04 2.99 2.93 2x49A1 SER 678 H -0.04 0.14 0.09 -0.55 8.46 8.11 2x49A1 SER 678 HA -0.03 0.05 0.45 -0.75 4.49 4.21 2x49A1 SER 678 HB2 -0.03 0.01 0.09 -0.04 3.95 3.99 2x49A1 SER 678 HB3 -0.03 -0.02 0.11 -0.04 3.93 3.95 2x49A1 VAL 679 H -0.02 0.21 0.24 -0.55 8.24 8.11 2x49A1 VAL 679 HA -0.01 0.24 0.88 -0.75 4.13 4.49 2x49A1 VAL 679 HB -0.02 -0.04 0.09 -0.04 2.12 2.11 2x49A1 VAL 679 HG13 -0.00 -0.02 -0.17 -0.04 0.97 0.74 2x49A1 VAL 679 HG23 -0.01 0.06 -0.20 -0.04 0.95 0.75 2x49A1 ASN 680 H -0.01 0.88 0.23 -0.55 8.53 9.08 2x49A1 ASN 680 HA -0.02 0.13 0.94 -0.75 4.76 5.06 2x49A1 ASN 680 HB2 -0.02 -0.01 -0.08 -0.04 2.88 2.72 2x49A1 ASN 680 HB3 -0.01 0.03 0.13 -0.04 2.79 2.90 2x49A1 ASN 680 HD21 -0.03 0.00 -0.05 -0.04 7.03 6.91 2x49A1 ASN 680 HD22 -0.02 0.01 -0.03 -0.04 7.74 7.65 2x49A1 VAL 681 H -0.02 0.18 0.02 -0.55 8.24 7.88 2x49A1 VAL 681 HA -0.01 0.24 0.82 -0.75 4.13 4.42 2x49A1 VAL 681 HB -0.01 -0.00 0.14 -0.04 2.12 2.20 2x49A1 VAL 681 HG13 -0.01 -0.03 -0.16 -0.04 0.97 0.74 2x49A1 VAL 681 HG23 -0.00 -0.00 -0.11 -0.04 0.95 0.80 2x49A1 ILE 682 H -0.01 0.74 0.43 -0.55 8.25 8.86 2x49A1 ILE 682 HA -0.01 0.11 0.62 -0.75 4.18 4.15 2x49A1 ILE 682 HB -0.01 -0.05 0.16 -0.04 1.89 1.95 2x49A1 ILE 682 HG12 -0.01 0.18 0.06 -0.04 1.49 1.68 2x49A1 ILE 682 HG13 -0.01 -0.03 -0.17 -0.04 1.21 0.96 2x49A1 ILE 682 HG23 -0.01 0.03 -0.02 -0.04 0.93 0.90 2x49A1 ILE 682 HD13 0.01 -0.01 -0.02 -0.04 0.88 0.82 2x49A1 LYS 683 H -0.01 0.17 -0.02 -0.55 8.42 8.00 2x49A1 LYS 683 HA -0.01 0.07 0.64 -0.75 4.32 4.26 2x49A1 LYS 683 HB2 -0.01 0.16 -0.38 -0.04 1.87 1.59 2x49A1 LYS 683 HB3 -0.03 -0.06 -0.14 -0.04 1.79 1.53 2x49A1 LYS 683 HG2 -0.03 0.00 -0.19 -0.04 1.46 1.20 2x49A1 LYS 683 HG3 -0.02 -0.16 0.16 -0.04 1.46 1.40 2x49A1 LYS 683 HD2 -0.01 0.02 0.06 -0.04 1.69 1.71 2x49A1 LYS 683 HD3 -0.02 0.04 -0.00 -0.04 1.68 1.66 2x49A1 LYS 683 HE2 -0.02 0.00 0.09 -0.04 2.99 3.02 2x49A1 LYS 683 HE3 -0.01 -0.08 0.08 -0.04 2.99 2.93 2x49A1 THR 684 H -0.01 0.22 0.18 -0.55 8.28 8.12 2x49A1 THR 684 HA -0.01 0.26 1.00 -0.75 4.39 4.89 2x49A1 THR 684 HB -0.01 -0.01 0.12 -0.04 4.32 4.38 2x49A1 THR 684 HG23 0.00 -0.01 -0.16 -0.04 1.22 1.01 2x49A1 ILE 685 H -0.02 0.77 0.27 -0.55 8.25 8.72 2x49A1 ILE 685 HA -0.03 0.27 0.62 -0.75 4.18 4.29 2x49A1 ILE 685 HB -0.03 -0.08 0.15 -0.04 1.89 1.89 2x49A1 ILE 685 HG12 -0.07 0.07 -0.07 -0.04 1.49 1.38 2x49A1 ILE 685 HG13 -0.06 0.01 -0.21 -0.04 1.21 0.91 2x49A1 ILE 685 HG23 -0.03 0.00 0.03 -0.04 0.93 0.89 2x49A1 ILE 685 HD13 -0.10 0.01 -0.10 -0.04 0.88 0.64