============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 2 0.900 -2.870 13.384 -14.391 -99.200 -91.000 TYR 24 0.840 -6.189 -6.679 5.226 -99.200 -91.000 TYR 38 0.840 7.683 9.059 1.717 -99.200 -91.000 PHE 62 1.000 -7.519 1.378 -3.496 -99.200 -91.000 PHE 65 1.000 0.132 11.001 0.044 -99.200 -91.000 PHE 69 1.000 4.365 21.110 -3.735 -99.200 -91.000 PHE 83 1.000 5.314 -4.253 1.586 -99.200 -91.000 TYR 92 0.840 0.767 11.112 -8.830 -99.200 -91.000 TYR 98 0.840 -9.786 6.485 -2.699 -99.200 -91.000 HIS 99 0.900 -17.055 7.117 -4.260 -99.200 -91.000 PHE 103 1.000 -7.062 -1.173 -8.185 -99.200 -91.000 TRP 104 1.040 -13.964 -7.600 -5.383 -99.200 -91.000 TRP6 104 1.020 -13.873 -8.692 -7.473 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o0pA8 GLY 372 H 0.05 0.09 -0.09 -0.55 8.43 7.94 1o0pA8 GLY 372 HA2 0.06 -0.02 0.19 -0.51 4.01 3.73 1o0pA8 GLY 372 HA3 0.10 -0.08 0.20 -0.51 4.01 3.72 1o0pA8 HIS 373 H 0.16 0.15 -0.00 -0.55 8.41 8.18 1o0pA8 HIS 373 HA -0.07 0.13 0.48 -0.75 4.63 4.41 1o0pA8 HIS 373 HB2 -0.04 0.13 0.10 -0.04 3.26 3.41 1o0pA8 HIS 373 HB3 -0.01 -0.08 -0.24 -0.04 3.20 2.83 1o0pA8 HIS 373 HD2 -0.03 -0.02 -0.13 -0.04 6.97 6.74 1o0pA8 HIS 373 HE1 -0.07 -0.01 -0.05 -0.04 7.75 7.57 1o0pA8 PRO 374 HA -2.14 0.02 0.53 -0.51 4.44 2.33 1o0pA8 PRO 374 HB2 -0.44 0.01 -0.06 -0.04 2.28 1.75 1o0pA8 PRO 374 HB3 -0.43 0.03 0.04 -0.04 2.02 1.62 1o0pA8 PRO 374 HG2 -0.27 0.05 0.11 -0.04 2.03 1.88 1o0pA8 PRO 374 HG3 -0.20 0.05 0.05 -0.04 2.03 1.89 1o0pA8 PRO 374 HD2 -0.20 0.14 0.18 -0.04 3.68 3.76 1o0pA8 PRO 374 HD3 -0.15 0.12 0.09 -0.04 3.65 3.66 1o0pA8 THR 375 H -1.00 0.07 0.09 -0.55 8.28 6.89 1o0pA8 THR 375 HA -0.29 0.25 0.94 -0.75 4.39 4.55 1o0pA8 THR 375 HB -0.02 0.04 -0.08 -0.04 4.32 4.22 1o0pA8 THR 375 HG23 -0.10 0.00 -0.29 -0.04 1.22 0.79 1o0pA8 GLU 376 H -0.03 0.20 0.18 -0.55 8.60 8.40 1o0pA8 GLU 376 HA 0.03 -0.02 0.32 -0.75 4.29 3.87 1o0pA8 GLU 376 HB2 0.00 0.20 -0.21 -0.04 2.09 2.04 1o0pA8 GLU 376 HB3 0.02 -0.05 -0.01 -0.04 1.99 1.91 1o0pA8 GLU 376 HG2 0.03 0.01 -0.03 -0.04 2.34 2.30 1o0pA8 GLU 376 HG3 0.07 -0.04 -0.17 -0.04 2.34 2.16 1o0pA8 VAL 377 H 0.06 0.31 0.28 -0.55 8.24 8.33 1o0pA8 VAL 377 HA 0.07 -0.00 1.10 -0.75 4.13 4.54 1o0pA8 VAL 377 HB -0.06 0.34 0.23 -0.04 2.12 2.59 1o0pA8 VAL 377 HG13 -0.21 -0.05 -0.10 -0.04 0.97 0.56 1o0pA8 VAL 377 HG23 0.09 -0.00 -0.26 -0.04 0.95 0.73 1o0pA8 LEU 378 H 0.01 0.37 0.35 -0.55 8.37 8.55 1o0pA8 LEU 378 HA -0.13 0.18 0.97 -0.75 4.35 4.62 1o0pA8 LEU 378 HB2 -0.32 -0.04 0.14 -0.04 1.64 1.38 1o0pA8 LEU 378 HB3 -0.12 0.01 -0.01 -0.04 1.64 1.48 1o0pA8 LEU 378 HG -0.48 0.00 0.08 -0.04 1.64 1.20 1o0pA8 LEU 378 HD13 -0.62 0.04 0.06 -0.04 0.93 0.37 1o0pA8 LEU 378 HD23 -0.25 0.02 0.07 -0.04 0.89 0.69 1o0pA8 CYS 379 H -0.08 0.46 0.41 -0.55 8.50 8.74 1o0pA8 CYS 379 HA 0.14 0.15 1.04 -0.75 4.58 5.16 1o0pA8 CYS 379 HB2 0.12 -0.01 -0.19 -0.04 2.97 2.85 1o0pA8 CYS 379 HB3 0.04 -0.07 -0.02 -0.04 2.97 2.88 1o0pA8 LEU 380 H 0.05 0.67 0.35 -0.55 8.37 8.89 1o0pA8 LEU 380 HA -0.03 0.24 1.06 -0.75 4.35 4.87 1o0pA8 LEU 380 HB2 -0.04 -0.06 0.07 -0.04 1.64 1.57 1o0pA8 LEU 380 HB3 -0.03 0.02 0.00 -0.04 1.64 1.60 1o0pA8 LEU 380 HG 0.01 -0.15 -0.37 -0.04 1.64 1.09 1o0pA8 LEU 380 HD13 0.02 -0.01 -0.19 -0.04 0.93 0.71 1o0pA8 LEU 380 HD23 -0.02 0.03 -0.16 -0.04 0.89 0.69 1o0pA8 MET 381 H -0.03 0.56 0.28 -0.55 8.47 8.73 1o0pA8 MET 381 HA -0.08 0.12 1.03 -0.75 4.52 4.84 1o0pA8 MET 381 HB2 -0.02 -0.00 0.12 -0.04 2.15 2.20 1o0pA8 MET 381 HB3 -0.06 0.05 0.09 -0.04 2.03 2.07 1o0pA8 MET 381 HG2 0.00 -0.03 -0.20 -0.04 2.63 2.36 1o0pA8 MET 381 HG3 -0.01 0.20 0.05 -0.04 2.56 2.75 1o0pA8 MET 381 HE3 0.07 -0.00 -0.11 -0.04 2.10 2.01 1o0pA8 ASN 382 H -0.05 0.32 0.27 -0.55 8.53 8.53 1o0pA8 ASN 382 HA -0.03 0.07 0.40 -0.75 4.76 4.45 1o0pA8 ASN 382 HB2 -0.01 -0.05 -0.12 -0.04 2.88 2.66 1o0pA8 ASN 382 HB3 -0.01 0.15 0.28 -0.04 2.79 3.17 1o0pA8 ASN 382 HD21 0.00 0.48 0.13 -0.04 7.03 7.61 1o0pA8 ASN 382 HD22 0.01 -0.09 0.07 -0.04 7.74 7.69 1o0pA8 MET 383 H -0.10 0.04 -0.17 -0.55 8.47 7.68 1o0pA8 MET 383 HA -0.03 0.13 0.68 -0.75 4.52 4.54 1o0pA8 MET 383 HB2 -0.46 -0.02 0.09 -0.04 2.15 1.72 1o0pA8 MET 383 HB3 -0.03 0.06 -0.10 -0.04 2.03 1.92 1o0pA8 MET 383 HG2 -0.10 0.04 -0.26 -0.04 2.63 2.27 1o0pA8 MET 383 HG3 -0.15 -0.13 -0.43 -0.04 2.56 1.80 1o0pA8 MET 383 HE3 -0.09 0.00 -0.09 -0.04 2.10 1.88 1o0pA8 VAL 384 H -0.11 0.09 0.11 -0.55 8.24 7.78 1o0pA8 VAL 384 HA -0.14 0.21 0.69 -0.75 4.13 4.13 1o0pA8 VAL 384 HB -0.09 -0.05 -0.03 -0.04 2.12 1.91 1o0pA8 VAL 384 HG13 -0.22 0.04 -0.06 -0.04 0.97 0.69 1o0pA8 VAL 384 HG23 -0.15 0.04 -0.31 -0.04 0.95 0.49 1o0pA8 LEU 385 H -0.04 0.22 0.14 -0.55 8.37 8.14 1o0pA8 LEU 385 HA -0.03 0.28 0.65 -0.75 4.35 4.50 1o0pA8 LEU 385 HB2 -0.01 0.02 -0.26 -0.04 1.64 1.35 1o0pA8 LEU 385 HB3 -0.01 -0.19 -0.07 -0.04 1.64 1.32 1o0pA8 LEU 385 HG -0.02 0.12 0.16 -0.04 1.64 1.86 1o0pA8 LEU 385 HD13 -0.00 0.01 -0.12 -0.04 0.93 0.78 1o0pA8 LEU 385 HD23 -0.01 -0.05 -0.00 -0.04 0.89 0.79 1o0pA8 PRO 386 HA -0.06 0.11 0.36 -0.51 4.44 4.33 1o0pA8 PRO 386 HB2 -0.06 0.07 -0.07 -0.04 2.28 2.18 1o0pA8 PRO 386 HB3 -0.07 0.07 0.05 -0.04 2.02 2.03 1o0pA8 PRO 386 HG2 -0.04 0.03 0.02 -0.04 2.03 2.01 1o0pA8 PRO 386 HG3 -0.04 0.15 0.04 -0.04 2.03 2.14 1o0pA8 PRO 386 HD2 -0.03 0.13 0.21 -0.04 3.68 3.95 1o0pA8 PRO 386 HD3 -0.04 0.26 0.05 -0.04 3.65 3.89 1o0pA8 GLU 387 H -0.03 0.13 -0.40 -0.55 8.60 7.76 1o0pA8 GLU 387 HA -0.03 0.16 0.40 -0.75 4.29 4.07 1o0pA8 GLU 387 HB2 -0.02 -0.01 0.02 -0.04 2.09 2.04 1o0pA8 GLU 387 HB3 -0.01 0.03 -0.10 -0.04 1.99 1.87 1o0pA8 GLU 387 HG2 -0.01 0.02 0.00 -0.04 2.34 2.31 1o0pA8 GLU 387 HG3 -0.02 0.02 0.07 -0.04 2.34 2.37 1o0pA8 GLU 388 H -0.02 0.26 -0.60 -0.55 8.60 7.69 1o0pA8 GLU 388 HA 0.01 0.17 0.89 -0.75 4.29 4.61 1o0pA8 GLU 388 HB2 0.01 0.05 0.11 -0.04 2.09 2.22 1o0pA8 GLU 388 HB3 0.04 0.00 -0.03 -0.04 1.99 1.96 1o0pA8 GLU 388 HG2 0.05 0.05 -0.04 -0.04 2.34 2.36 1o0pA8 GLU 388 HG3 0.03 0.06 -0.11 -0.04 2.34 2.28 1o0pA8 LEU 389 H -0.03 0.29 0.07 -0.55 8.37 8.15 1o0pA8 LEU 389 HA -0.01 0.11 0.58 -0.75 4.35 4.27 1o0pA8 LEU 389 HB2 -0.09 -0.06 0.14 -0.04 1.64 1.59 1o0pA8 LEU 389 HB3 -0.13 0.28 0.24 -0.04 1.64 1.99 1o0pA8 LEU 389 HG -0.03 0.07 -0.05 -0.04 1.64 1.59 1o0pA8 LEU 389 HD13 -0.02 0.03 -0.01 -0.04 0.93 0.88 1o0pA8 LEU 389 HD23 0.08 -0.02 -0.12 -0.04 0.89 0.79 1o0pA8 LEU 390 H -0.04 0.08 -0.96 -0.55 8.37 6.90 1o0pA8 LEU 390 HA -0.13 0.20 0.77 -0.75 4.35 4.44 1o0pA8 LEU 390 HB2 -0.05 0.07 -0.20 -0.04 1.64 1.42 1o0pA8 LEU 390 HB3 -0.05 -0.04 -0.11 -0.04 1.64 1.40 1o0pA8 LEU 390 HG -0.10 0.09 -0.06 -0.04 1.64 1.52 1o0pA8 LEU 390 HD13 -0.06 0.01 -0.11 -0.04 0.93 0.72 1o0pA8 LEU 390 HD23 -0.07 0.01 0.08 -0.04 0.89 0.86 1o0pA8 ASP 391 H -0.01 0.08 0.07 -0.55 8.40 7.99 1o0pA8 ASP 391 HA -0.01 0.23 0.80 -0.75 4.63 4.90 1o0pA8 ASP 391 HB2 0.01 0.14 0.17 -0.04 2.71 2.99 1o0pA8 ASP 391 HB3 0.03 -0.36 0.08 -0.04 2.70 2.41 1o0pA8 ASP 392 H 0.02 0.18 0.21 -0.55 8.40 8.26 1o0pA8 ASP 392 HA 0.09 0.20 0.57 -0.75 4.63 4.73 1o0pA8 ASP 392 HB2 0.03 0.08 0.11 -0.04 2.71 2.88 1o0pA8 ASP 392 HB3 0.03 -0.03 0.14 -0.04 2.70 2.80 1o0pA8 GLU 393 H 0.03 0.06 0.08 -0.55 8.60 8.23 1o0pA8 GLU 393 HA 0.03 0.17 0.50 -0.75 4.29 4.24 1o0pA8 GLU 393 HB2 0.02 0.08 0.00 -0.04 2.09 2.15 1o0pA8 GLU 393 HB3 0.02 0.06 0.09 -0.04 1.99 2.12 1o0pA8 GLU 393 HG2 0.02 0.05 0.09 -0.04 2.34 2.46 1o0pA8 GLU 393 HG3 0.03 -0.30 0.15 -0.04 2.34 2.18 1o0pA8 GLU 394 H 0.05 -0.02 -0.18 -0.55 8.60 7.90 1o0pA8 GLU 394 HA 0.06 0.12 0.44 -0.75 4.29 4.15 1o0pA8 GLU 394 HB2 0.04 -0.12 0.18 -0.04 2.09 2.15 1o0pA8 GLU 394 HB3 0.07 0.36 0.11 -0.04 1.99 2.49 1o0pA8 GLU 394 HG2 0.04 -0.01 0.11 -0.04 2.34 2.44 1o0pA8 GLU 394 HG3 0.06 0.01 0.07 -0.04 2.34 2.43 1o0pA8 TYR 395 H 0.16 0.28 -0.22 -0.55 8.29 7.97 1o0pA8 TYR 395 HA -0.00 0.03 0.36 -0.75 4.56 4.19 1o0pA8 TYR 395 HB2 -0.01 0.21 0.14 -0.04 3.06 3.36 1o0pA8 TYR 395 HB3 -0.00 0.00 0.11 -0.04 2.98 3.04 1o0pA8 TYR 395 HD2 -0.02 -0.04 -0.01 -0.04 7.15 7.03 1o0pA8 TYR 395 HE2 -0.03 -0.01 -0.09 -0.04 6.85 6.69 1o0pA8 GLU 396 H 0.09 0.40 -0.25 -0.55 8.60 8.29 1o0pA8 GLU 396 HA -0.14 0.02 0.36 -0.75 4.29 3.78 1o0pA8 GLU 396 HB2 0.02 0.18 0.17 -0.04 2.09 2.42 1o0pA8 GLU 396 HB3 -0.01 -0.02 -0.02 -0.04 1.99 1.90 1o0pA8 GLU 396 HG2 -0.05 -0.03 0.05 -0.04 2.34 2.27 1o0pA8 GLU 396 HG3 0.03 0.06 0.08 -0.04 2.34 2.47 1o0pA8 GLU 397 H 0.02 0.28 -0.57 -0.55 8.60 7.78 1o0pA8 GLU 397 HA 0.01 0.01 0.43 -0.75 4.29 3.98 1o0pA8 GLU 397 HB2 0.04 0.14 0.30 -0.04 2.09 2.54 1o0pA8 GLU 397 HB3 0.05 -0.04 0.00 -0.04 1.99 1.96 1o0pA8 GLU 397 HG2 0.01 -0.04 0.06 -0.04 2.34 2.32 1o0pA8 GLU 397 HG3 0.02 -0.02 0.00 -0.04 2.34 2.30 1o0pA8 ILE 398 H 0.04 0.53 -0.06 -0.55 8.25 8.22 1o0pA8 ILE 398 HA 0.19 0.02 0.44 -0.75 4.18 4.07 1o0pA8 ILE 398 HB 0.00 0.09 0.10 -0.04 1.89 2.04 1o0pA8 ILE 398 HG12 0.17 -0.01 0.02 -0.04 1.49 1.63 1o0pA8 ILE 398 HG13 0.13 0.05 0.08 -0.04 1.21 1.43 1o0pA8 ILE 398 HG23 0.01 -0.02 -0.10 -0.04 0.93 0.79 1o0pA8 ILE 398 HD13 0.08 -0.01 -0.14 -0.04 0.88 0.78 1o0pA8 VAL 399 H -0.12 0.53 -0.12 -0.55 8.24 7.98 1o0pA8 VAL 399 HA -0.10 -0.01 0.28 -0.75 4.13 3.55 1o0pA8 VAL 399 HB -0.15 0.08 0.09 -0.04 2.12 2.09 1o0pA8 VAL 399 HG13 -0.12 -0.01 -0.11 -0.04 0.97 0.70 1o0pA8 VAL 399 HG23 -0.48 -0.02 -0.03 -0.04 0.95 0.37 1o0pA8 GLU 400 H -0.04 0.49 -0.27 -0.55 8.60 8.23 1o0pA8 GLU 400 HA -0.02 0.03 0.40 -0.75 4.29 3.94 1o0pA8 GLU 400 HB2 -0.02 0.11 0.15 -0.04 2.09 2.29 1o0pA8 GLU 400 HB3 -0.01 0.04 0.14 -0.04 1.99 2.12 1o0pA8 GLU 400 HG2 -0.01 -0.01 -0.05 -0.04 2.34 2.23 1o0pA8 GLU 400 HG3 -0.01 -0.03 0.04 -0.04 2.34 2.29 1o0pA8 ASP 401 H 0.02 0.53 -0.02 -0.55 8.40 8.38 1o0pA8 ASP 401 HA 0.00 0.03 0.40 -0.75 4.63 4.31 1o0pA8 ASP 401 HB2 0.01 0.13 0.18 -0.04 2.71 2.99 1o0pA8 ASP 401 HB3 0.08 -0.03 0.15 -0.04 2.70 2.86 1o0pA8 VAL 402 H 0.10 0.63 0.03 -0.55 8.24 8.46 1o0pA8 VAL 402 HA 0.14 -0.02 0.32 -0.75 4.13 3.81 1o0pA8 VAL 402 HB 0.05 0.26 0.02 -0.04 2.12 2.40 1o0pA8 VAL 402 HG13 0.04 -0.03 -0.21 -0.04 0.97 0.73 1o0pA8 VAL 402 HG23 0.17 -0.04 -0.01 -0.04 0.95 1.02 1o0pA8 ARG 403 H 0.02 0.39 -0.67 -0.55 8.46 7.65 1o0pA8 ARG 403 HA 0.04 -0.03 0.44 -0.75 4.34 4.04 1o0pA8 ARG 403 HB2 -0.01 0.20 0.14 -0.04 1.90 2.18 1o0pA8 ARG 403 HB3 -0.00 0.11 0.16 -0.04 1.80 2.03 1o0pA8 ARG 403 HG2 -0.01 -0.01 -0.13 -0.04 1.67 1.48 1o0pA8 ARG 403 HG3 0.01 -0.06 -0.01 -0.04 1.67 1.56 1o0pA8 ARG 403 HD2 -0.02 0.03 -0.04 -0.04 3.22 3.16 1o0pA8 ARG 403 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.11 1o0pA8 ASP 404 H 0.01 0.62 0.07 -0.55 8.40 8.55 1o0pA8 ASP 404 HA -0.02 0.03 0.35 -0.75 4.63 4.24 1o0pA8 ASP 404 HB2 -0.01 0.14 0.20 -0.04 2.71 3.00 1o0pA8 ASP 404 HB3 -0.02 -0.03 -0.05 -0.04 2.70 2.56 1o0pA8 GLU 405 H 0.04 0.43 -0.47 -0.55 8.60 8.05 1o0pA8 GLU 405 HA -0.02 0.10 0.47 -0.75 4.29 4.08 1o0pA8 GLU 405 HB2 0.11 0.06 0.08 -0.04 2.09 2.30 1o0pA8 GLU 405 HB3 0.17 -0.03 -0.08 -0.04 1.99 2.00 1o0pA8 GLU 405 HG2 0.02 0.04 -0.09 -0.04 2.34 2.27 1o0pA8 GLU 405 HG3 0.07 -0.05 -0.11 -0.04 2.34 2.20 1o0pA8 CYS 406 H 0.13 0.60 0.01 -0.55 8.50 8.69 1o0pA8 CYS 406 HA 0.41 0.00 0.36 -0.75 4.58 4.60 1o0pA8 CYS 406 HB2 0.16 0.21 0.15 -0.04 2.97 3.45 1o0pA8 CYS 406 HB3 0.39 -0.12 -0.04 -0.04 2.97 3.15 1o0pA8 SER 407 H 0.05 0.53 -0.49 -0.55 8.46 8.01 1o0pA8 SER 407 HA -0.04 -0.01 0.61 -0.75 4.49 4.29 1o0pA8 SER 407 HB2 -0.01 0.16 0.10 -0.04 3.95 4.17 1o0pA8 SER 407 HB3 -0.03 0.03 0.08 -0.04 3.93 3.97 1o0pA8 LYS 408 H -0.07 0.29 -0.76 -0.55 8.42 7.33 1o0pA8 LYS 408 HA -0.15 0.16 0.87 -0.75 4.32 4.44 1o0pA8 LYS 408 HB2 -0.30 0.22 0.22 -0.04 1.87 1.98 1o0pA8 LYS 408 HB3 -0.73 -0.07 0.02 -0.04 1.79 0.97 1o0pA8 LYS 408 HG2 -0.18 -0.09 0.12 -0.04 1.46 1.27 1o0pA8 LYS 408 HG3 -0.13 0.07 0.05 -0.04 1.46 1.41 1o0pA8 LYS 408 HD2 -0.16 0.01 0.02 -0.04 1.69 1.51 1o0pA8 LYS 408 HD3 -0.16 -0.06 0.01 -0.04 1.68 1.43 1o0pA8 LYS 408 HE2 -0.07 -0.06 -0.01 -0.04 2.99 2.81 1o0pA8 LYS 408 HE3 -0.08 -0.00 0.00 -0.04 2.99 2.87 1o0pA8 TYR 409 H 0.05 0.09 -0.06 -0.55 8.29 7.82 1o0pA8 TYR 409 HA 0.07 0.22 0.87 -0.75 4.56 4.97 1o0pA8 TYR 409 HB2 0.23 -0.02 -0.03 -0.04 3.06 3.20 1o0pA8 TYR 409 HB3 0.12 -0.02 -0.04 -0.04 2.98 3.00 1o0pA8 TYR 409 HD2 0.11 -0.00 -0.01 -0.04 7.15 7.20 1o0pA8 TYR 409 HE2 0.04 -0.05 -0.13 -0.04 6.85 6.67 1o0pA8 GLY 410 H 0.11 0.13 -0.03 -0.55 8.43 8.09 1o0pA8 GLY 410 HA2 0.02 0.14 0.40 -0.51 4.01 4.07 1o0pA8 GLY 410 HA3 0.01 -0.14 0.33 -0.51 4.01 3.70 1o0pA8 LEU 411 H -0.29 0.03 0.09 -0.55 8.37 7.65 1o0pA8 LEU 411 HA -0.17 0.30 0.93 -0.75 4.35 4.66 1o0pA8 LEU 411 HB2 -0.11 -0.05 0.07 -0.04 1.64 1.51 1o0pA8 LEU 411 HB3 -0.14 -0.06 0.19 -0.04 1.64 1.58 1o0pA8 LEU 411 HG -0.06 -0.02 -0.02 -0.04 1.64 1.50 1o0pA8 LEU 411 HD13 -0.08 0.02 -0.13 -0.04 0.93 0.70 1o0pA8 LEU 411 HD23 -0.06 0.03 -0.06 -0.04 0.89 0.76 1o0pA8 VAL 412 H -0.25 0.29 -0.08 -0.55 8.24 7.65 1o0pA8 VAL 412 HA -0.40 -0.05 0.58 -0.75 4.13 3.51 1o0pA8 VAL 412 HB 0.00 -0.01 -0.18 -0.04 2.12 1.89 1o0pA8 VAL 412 HG13 -0.02 0.01 -0.04 -0.04 0.97 0.88 1o0pA8 VAL 412 HG23 0.12 -0.03 -0.25 -0.04 0.95 0.76 1o0pA8 LYS 413 H -0.08 0.21 0.36 -0.55 8.42 8.35 1o0pA8 LYS 413 HA -0.03 -0.01 0.33 -0.75 4.32 3.86 1o0pA8 LYS 413 HB2 0.01 0.20 0.11 -0.04 1.87 2.14 1o0pA8 LYS 413 HB3 0.03 -0.05 -0.02 -0.04 1.79 1.70 1o0pA8 LYS 413 HG2 0.01 -0.04 0.01 -0.04 1.46 1.40 1o0pA8 LYS 413 HG3 -0.03 -0.02 -0.03 -0.04 1.46 1.34 1o0pA8 LYS 413 HD2 0.01 0.08 -0.11 -0.04 1.69 1.63 1o0pA8 LYS 413 HD3 0.02 -0.03 -0.06 -0.04 1.68 1.56 1o0pA8 LYS 413 HE2 0.03 -0.03 0.01 -0.04 2.99 2.96 1o0pA8 LYS 413 HE3 0.02 -0.02 0.00 -0.04 2.99 2.95 1o0pA8 SER 414 H 0.04 0.31 0.12 -0.55 8.46 8.39 1o0pA8 SER 414 HA 0.03 0.20 0.55 -0.75 4.49 4.52 1o0pA8 SER 414 HB2 0.07 -0.02 0.14 -0.04 3.95 4.10 1o0pA8 SER 414 HB3 0.07 0.11 -0.21 -0.04 3.93 3.86 1o0pA8 ILE 415 H 0.03 0.27 0.17 -0.55 8.25 8.17 1o0pA8 ILE 415 HA 0.01 0.11 0.95 -0.75 4.18 4.50 1o0pA8 ILE 415 HB -0.04 -0.00 -0.00 -0.04 1.89 1.81 1o0pA8 ILE 415 HG12 0.05 -0.00 -0.13 -0.04 1.49 1.37 1o0pA8 ILE 415 HG13 0.03 -0.09 -0.68 -0.04 1.21 0.43 1o0pA8 ILE 415 HG23 -0.08 0.02 -0.14 -0.04 0.93 0.69 1o0pA8 ILE 415 HD13 0.02 0.02 -0.19 -0.04 0.88 0.69 1o0pA8 GLU 416 H -0.32 0.69 0.35 -0.55 8.60 8.77 1o0pA8 GLU 416 HA -0.13 0.15 1.01 -0.75 4.29 4.56 1o0pA8 GLU 416 HB2 -0.55 -0.01 0.07 -0.04 2.09 1.57 1o0pA8 GLU 416 HB3 -0.52 0.04 -0.04 -0.04 1.99 1.43 1o0pA8 GLU 416 HG2 0.05 0.04 -0.03 -0.04 2.34 2.36 1o0pA8 GLU 416 HG3 -0.02 0.02 0.06 -0.04 2.34 2.37 1o0pA8 ILE 417 H -0.04 0.22 0.15 -0.55 8.25 8.03 1o0pA8 ILE 417 HA -0.09 0.22 0.98 -0.75 4.18 4.53 1o0pA8 ILE 417 HB 0.29 0.01 -0.02 -0.04 1.89 2.14 1o0pA8 ILE 417 HG12 -0.12 0.05 -0.51 -0.04 1.49 0.87 1o0pA8 ILE 417 HG13 -0.11 0.00 -0.22 -0.04 1.21 0.84 1o0pA8 ILE 417 HG23 0.06 0.01 -0.01 -0.04 0.93 0.94 1o0pA8 ILE 417 HD13 -0.17 0.00 -0.14 -0.04 0.88 0.53 1o0pA8 PRO 418 HA 0.07 0.04 0.44 -0.51 4.44 4.48 1o0pA8 PRO 418 HB2 -0.03 0.02 -0.02 -0.04 2.28 2.20 1o0pA8 PRO 418 HB3 0.10 0.10 0.04 -0.04 2.02 2.21 1o0pA8 PRO 418 HG2 -0.02 -0.13 0.13 -0.04 2.03 1.97 1o0pA8 PRO 418 HG3 -0.01 0.09 0.17 -0.04 2.03 2.24 1o0pA8 PRO 418 HD2 -0.01 -0.00 0.19 -0.04 3.68 3.82 1o0pA8 PRO 418 HD3 0.03 0.35 0.24 -0.04 3.65 4.23 1o0pA8 ARG 419 H -0.06 0.08 0.04 -0.55 8.46 7.96 1o0pA8 ARG 419 HA -0.28 0.33 0.77 -0.75 4.34 4.40 1o0pA8 ARG 419 HB2 -0.26 0.05 -0.13 -0.04 1.90 1.51 1o0pA8 ARG 419 HB3 -0.22 -0.08 0.16 -0.04 1.80 1.63 1o0pA8 ARG 419 HG2 -1.35 0.06 -0.01 -0.04 1.67 0.34 1o0pA8 ARG 419 HG3 -0.94 -0.06 -0.06 -0.04 1.67 0.56 1o0pA8 ARG 419 HD2 -0.32 0.30 -0.03 -0.04 3.22 3.14 1o0pA8 ARG 419 HD3 -0.43 -0.10 -0.26 -0.04 3.22 2.39 1o0pA8 PRO 420 HA -0.23 -0.35 0.43 -0.51 4.44 3.78 1o0pA8 PRO 420 HB2 -0.14 0.07 0.01 -0.04 2.28 2.18 1o0pA8 PRO 420 HB3 -0.20 -0.06 -0.33 -0.04 2.02 1.39 1o0pA8 PRO 420 HG2 -0.14 0.05 -0.10 -0.04 2.03 1.80 1o0pA8 PRO 420 HG3 -0.21 0.28 -0.64 -0.04 2.03 1.42 1o0pA8 PRO 420 HD2 -0.16 0.40 0.11 -0.04 3.68 3.98 1o0pA8 PRO 420 HD3 -0.15 0.07 -0.20 -0.04 3.65 3.33 1o0pA8 VAL 421 H -0.13 0.04 0.32 -0.55 8.24 7.92 1o0pA8 VAL 421 HA -0.07 0.20 0.58 -0.75 4.13 4.08 1o0pA8 VAL 421 HB -0.05 -0.05 0.27 -0.04 2.12 2.25 1o0pA8 VAL 421 HG13 -0.03 0.03 -0.04 -0.04 0.97 0.89 1o0pA8 VAL 421 HG23 -0.03 0.03 0.12 -0.04 0.95 1.03 1o0pA8 ASP 422 H -0.07 0.36 0.34 -0.55 8.40 8.48 1o0pA8 ASP 422 HA -0.05 0.06 0.34 -0.75 4.63 4.22 1o0pA8 ASP 422 HB2 -0.04 0.14 -0.27 -0.04 2.71 2.51 1o0pA8 ASP 422 HB3 -0.03 0.02 0.20 -0.04 2.70 2.85 1o0pA8 GLY 423 H -0.09 0.07 -1.03 -0.55 8.43 6.82 1o0pA8 GLY 423 HA2 -0.10 -0.02 0.09 -0.51 4.01 3.47 1o0pA8 GLY 423 HA3 -0.07 0.24 0.74 -0.51 4.01 4.40 1o0pA8 VAL 424 H -0.13 -0.20 -0.45 -0.55 8.24 6.91 1o0pA8 VAL 424 HA -0.12 0.26 0.66 -0.75 4.13 4.18 1o0pA8 VAL 424 HB -0.11 -0.34 0.34 -0.04 2.12 1.97 1o0pA8 VAL 424 HG13 -0.09 0.01 -0.07 -0.04 0.97 0.77 1o0pA8 VAL 424 HG23 -0.04 0.03 0.03 -0.04 0.95 0.93 1o0pA8 GLU 425 H -0.29 -0.22 0.17 -0.55 8.60 7.71 1o0pA8 GLU 425 HA -1.33 0.26 0.44 -0.75 4.29 2.91 1o0pA8 GLU 425 HB2 -0.34 -0.07 -0.05 -0.04 2.09 1.59 1o0pA8 GLU 425 HB3 -0.79 0.09 0.05 -0.04 1.99 1.31 1o0pA8 GLU 425 HG2 -0.64 0.11 -0.02 -0.04 2.34 1.75 1o0pA8 GLU 425 HG3 -0.25 -0.20 0.08 -0.04 2.34 1.93 1o0pA8 VAL 426 H -0.34 0.37 -1.21 -0.55 8.24 6.52 1o0pA8 VAL 426 HA -0.18 -0.01 0.38 -0.75 4.13 3.57 1o0pA8 VAL 426 HB -0.15 0.19 -0.02 -0.04 2.12 2.09 1o0pA8 VAL 426 HG13 -0.08 -0.01 -0.10 -0.04 0.97 0.73 1o0pA8 VAL 426 HG23 -0.12 0.03 -0.14 -0.04 0.95 0.68 1o0pA8 PRO 427 HA -0.03 0.05 0.41 -0.51 4.44 4.36 1o0pA8 PRO 427 HB2 0.14 0.06 0.18 -0.04 2.28 2.62 1o0pA8 PRO 427 HB3 0.01 0.01 0.11 -0.04 2.02 2.11 1o0pA8 PRO 427 HG2 -0.67 0.03 0.08 -0.04 2.03 1.43 1o0pA8 PRO 427 HG3 -0.11 0.05 0.11 -0.04 2.03 2.03 1o0pA8 PRO 427 HD2 -0.56 0.01 0.06 -0.04 3.68 3.14 1o0pA8 PRO 427 HD3 -0.21 0.13 0.12 -0.04 3.65 3.65 1o0pA8 GLY 428 H -0.01 0.41 0.40 -0.55 8.43 8.69 1o0pA8 GLY 428 HA2 0.14 -0.01 0.28 -0.51 4.01 3.90 1o0pA8 GLY 428 HA3 0.24 0.23 0.74 -0.51 4.01 4.71 1o0pA8 CYS 429 H -0.07 0.39 -0.05 -0.55 8.50 8.21 1o0pA8 CYS 429 HA -0.03 -0.01 0.41 -0.75 4.58 4.19 1o0pA8 CYS 429 HB2 -0.14 0.27 0.14 -0.04 2.97 3.21 1o0pA8 CYS 429 HB3 -0.09 0.01 0.16 -0.04 2.97 3.01 1o0pA8 GLY 430 H -0.05 0.09 0.15 -0.55 8.43 8.08 1o0pA8 GLY 430 HA2 -0.06 -0.12 0.10 -0.51 4.01 3.41 1o0pA8 GLY 430 HA3 -0.05 0.24 0.81 -0.51 4.01 4.50 1o0pA8 LYS 431 H -0.09 0.07 0.12 -0.55 8.42 7.96 1o0pA8 LYS 431 HA -0.13 0.07 0.94 -0.75 4.32 4.44 1o0pA8 LYS 431 HB2 -0.45 0.06 0.07 -0.04 1.87 1.51 1o0pA8 LYS 431 HB3 -0.45 0.03 -0.03 -0.04 1.79 1.31 1o0pA8 LYS 431 HG2 -0.09 -0.08 -0.02 -0.04 1.46 1.23 1o0pA8 LYS 431 HG3 -0.08 -0.04 -0.73 -0.04 1.46 0.57 1o0pA8 LYS 431 HD2 0.04 0.11 -0.10 -0.04 1.69 1.70 1o0pA8 LYS 431 HD3 -0.20 0.00 -0.07 -0.04 1.68 1.37 1o0pA8 LYS 431 HE2 0.10 -0.02 -0.06 -0.04 2.99 2.96 1o0pA8 LYS 431 HE3 0.02 -0.05 -0.05 -0.04 2.99 2.87 1o0pA8 ILE 432 H -0.10 0.46 0.33 -0.55 8.25 8.38 1o0pA8 ILE 432 HA -0.11 0.26 1.07 -0.75 4.18 4.64 1o0pA8 ILE 432 HB -0.08 -0.01 0.01 -0.04 1.89 1.77 1o0pA8 ILE 432 HG12 -0.09 -0.00 -0.13 -0.04 1.49 1.23 1o0pA8 ILE 432 HG13 -0.14 -0.07 -0.08 -0.04 1.21 0.88 1o0pA8 ILE 432 HG23 -0.12 0.00 -0.01 -0.04 0.93 0.76 1o0pA8 ILE 432 HD13 -0.16 0.00 -0.11 -0.04 0.88 0.57 1o0pA8 PHE 433 H -0.36 0.56 0.36 -0.55 8.34 8.35 1o0pA8 PHE 433 HA 0.04 0.03 0.83 -0.75 4.62 4.76 1o0pA8 PHE 433 HB2 0.20 0.10 0.11 -0.04 3.15 3.52 1o0pA8 PHE 433 HB3 0.11 0.00 -0.07 -0.04 3.06 3.06 1o0pA8 PHE 433 HD2 0.20 -0.02 -0.24 -0.04 7.28 7.18 1o0pA8 PHE 433 HE2 0.15 0.00 -0.05 -0.04 7.38 7.44 1o0pA8 PHE 433 HZ 0.12 0.02 -0.02 -0.04 7.32 7.40 1o0pA8 VAL 434 H 0.20 0.43 0.24 -0.55 8.24 8.56 1o0pA8 VAL 434 HA 0.12 0.16 1.13 -0.75 4.13 4.78 1o0pA8 VAL 434 HB 0.14 0.21 0.09 -0.04 2.12 2.52 1o0pA8 VAL 434 HG13 0.07 -0.01 -0.22 -0.04 0.97 0.77 1o0pA8 VAL 434 HG23 0.25 -0.04 -0.13 -0.04 0.95 0.99 1o0pA8 GLU 435 H 0.09 0.61 0.21 -0.55 8.60 8.98 1o0pA8 GLU 435 HA -0.17 0.04 0.90 -0.75 4.29 4.31 1o0pA8 GLU 435 HB2 -0.70 0.03 -0.00 -0.04 2.09 1.38 1o0pA8 GLU 435 HB3 0.00 -0.08 0.17 -0.04 1.99 2.05 1o0pA8 GLU 435 HG2 -0.03 0.03 -0.15 -0.04 2.34 2.15 1o0pA8 GLU 435 HG3 -0.23 -0.00 -0.00 -0.04 2.34 2.07 1o0pA8 PHE 436 H 0.17 0.13 0.24 -0.55 8.34 8.32 1o0pA8 PHE 436 HA 0.01 0.08 0.74 -0.75 4.62 4.69 1o0pA8 PHE 436 HB2 0.03 0.07 0.26 -0.04 3.15 3.47 1o0pA8 PHE 436 HB3 0.04 -0.02 0.04 -0.04 3.06 3.08 1o0pA8 PHE 436 HD2 0.05 0.05 -0.09 -0.04 7.28 7.26 1o0pA8 PHE 436 HE2 0.08 -0.05 -0.35 -0.04 7.38 7.02 1o0pA8 PHE 436 HZ 0.14 0.16 -0.09 -0.04 7.32 7.49 1o0pA8 THR 437 H -0.10 0.04 0.25 -0.55 8.28 7.92 1o0pA8 THR 437 HA 0.02 0.22 0.91 -0.75 4.39 4.79 1o0pA8 THR 437 HB -0.01 -0.01 0.07 -0.04 4.32 4.33 1o0pA8 THR 437 HG23 -0.06 -0.00 0.03 -0.04 1.22 1.15 1o0pA8 SER 438 H 0.16 0.04 0.24 -0.55 8.46 8.35 1o0pA8 SER 438 HA 0.12 0.29 0.92 -0.75 4.49 5.06 1o0pA8 SER 438 HB2 0.10 0.03 0.07 -0.04 3.95 4.10 1o0pA8 SER 438 HB3 0.20 -0.24 0.06 -0.04 3.93 3.91 1o0pA8 VAL 439 H 0.11 0.31 0.14 -0.55 8.24 8.26 1o0pA8 VAL 439 HA 0.12 0.10 0.36 -0.75 4.13 3.96 1o0pA8 VAL 439 HB -0.11 -0.02 -0.03 -0.04 2.12 1.93 1o0pA8 VAL 439 HG13 -0.09 -0.03 -0.31 -0.04 0.97 0.51 1o0pA8 VAL 439 HG23 -0.01 0.00 -0.04 -0.04 0.95 0.86 1o0pA8 PHE 440 H 0.28 0.04 -0.38 -0.55 8.34 7.72 1o0pA8 PHE 440 HA 0.05 0.15 0.44 -0.75 4.62 4.51 1o0pA8 PHE 440 HB2 0.05 -0.04 0.11 -0.04 3.15 3.23 1o0pA8 PHE 440 HB3 0.07 0.09 -0.01 -0.04 3.06 3.17 1o0pA8 PHE 440 HD2 0.03 -0.01 -0.02 -0.04 7.28 7.25 1o0pA8 PHE 440 HE2 0.02 0.03 -0.00 -0.04 7.38 7.39 1o0pA8 PHE 440 HZ 0.02 0.03 0.00 -0.04 7.32 7.32 1o0pA8 ASP 441 H 0.33 0.09 -0.08 -0.55 8.40 8.19 1o0pA8 ASP 441 HA 0.26 0.20 0.46 -0.75 4.63 4.80 1o0pA8 ASP 441 HB2 0.45 -0.08 0.03 -0.04 2.71 3.07 1o0pA8 ASP 441 HB3 0.36 0.18 -0.31 -0.04 2.70 2.89 1o0pA8 CYS 442 H 0.28 0.19 -0.39 -0.55 8.50 8.03 1o0pA8 CYS 442 HA -0.75 0.06 0.36 -0.75 4.58 3.50 1o0pA8 CYS 442 HB2 0.12 0.14 0.10 -0.04 2.97 3.29 1o0pA8 CYS 442 HB3 0.17 0.05 -0.07 -0.04 2.97 3.08 1o0pA8 GLN 443 H 0.06 0.42 -0.39 -0.55 8.47 8.01 1o0pA8 GLN 443 HA -0.02 0.03 0.46 -0.75 4.36 4.07 1o0pA8 GLN 443 HB2 0.00 0.13 0.16 -0.04 2.15 2.40 1o0pA8 GLN 443 HB3 -0.05 0.09 0.14 -0.04 2.02 2.15 1o0pA8 GLN 443 HG2 -0.03 0.00 -0.09 -0.04 2.40 2.24 1o0pA8 GLN 443 HG3 0.05 -0.05 0.01 -0.04 2.39 2.35 1o0pA8 GLN 443 HE21 -0.09 0.00 -0.02 -0.04 6.97 6.82 1o0pA8 GLN 443 HE22 -0.03 -0.02 -0.04 -0.04 7.69 7.56 1o0pA8 LYS 444 H 0.03 0.43 -0.06 -0.55 8.42 8.26 1o0pA8 LYS 444 HA -0.03 0.06 0.39 -0.75 4.32 3.98 1o0pA8 LYS 444 HB2 0.08 0.02 0.11 -0.04 1.87 2.04 1o0pA8 LYS 444 HB3 0.08 -0.02 0.11 -0.04 1.79 1.92 1o0pA8 LYS 444 HG2 0.17 0.13 0.20 -0.04 1.46 1.92 1o0pA8 LYS 444 HG3 0.14 0.18 -0.04 -0.04 1.46 1.70 1o0pA8 LYS 444 HD2 0.22 0.23 0.09 -0.04 1.69 2.19 1o0pA8 LYS 444 HD3 0.17 -0.02 0.02 -0.04 1.68 1.82 1o0pA8 LYS 444 HE2 0.24 -0.02 -0.05 -0.04 2.99 3.12 1o0pA8 LYS 444 HE3 0.21 -0.09 -0.06 -0.04 2.99 3.01 1o0pA8 ALA 445 H -0.14 0.10 -0.92 -0.55 8.40 6.90 1o0pA8 ALA 445 HA -1.17 0.15 0.57 -0.75 4.34 3.14 1o0pA8 ALA 445 HB3 -0.20 0.01 0.06 -0.04 1.41 1.25 1o0pA8 MET 446 H -0.31 0.48 0.07 -0.55 8.47 8.16 1o0pA8 MET 446 HA -0.22 0.02 0.41 -0.75 4.52 3.99 1o0pA8 MET 446 HB2 -0.23 -0.06 0.08 -0.04 2.15 1.91 1o0pA8 MET 446 HB3 -0.35 0.02 0.15 -0.04 2.03 1.81 1o0pA8 MET 446 HG2 -0.23 0.16 0.13 -0.04 2.63 2.66 1o0pA8 MET 446 HG3 -0.20 -0.02 -0.17 -0.04 2.56 2.13 1o0pA8 MET 446 HE3 -0.38 -0.02 -0.19 -0.04 2.10 1.47 1o0pA8 GLN 447 H -0.19 0.34 -0.48 -0.55 8.47 7.59 1o0pA8 GLN 447 HA -0.08 0.02 0.37 -0.75 4.36 3.91 1o0pA8 GLN 447 HB2 -0.08 0.23 0.10 -0.04 2.15 2.36 1o0pA8 GLN 447 HB3 -0.07 0.09 -0.08 -0.04 2.02 1.91 1o0pA8 GLN 447 HG2 -0.04 0.02 0.10 -0.04 2.40 2.44 1o0pA8 GLN 447 HG3 -0.04 -0.05 0.03 -0.04 2.39 2.28 1o0pA8 GLN 447 HE21 -0.01 -0.01 0.00 -0.04 6.97 6.91 1o0pA8 GLN 447 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.61 1o0pA8 GLY 448 H -0.21 0.34 -0.63 -0.55 8.43 7.37 1o0pA8 GLY 448 HA2 -0.03 0.19 0.83 -0.51 4.01 4.49 1o0pA8 GLY 448 HA3 -0.06 0.03 0.25 -0.51 4.01 3.72 1o0pA8 LEU 449 H -0.14 0.11 -0.12 -0.55 8.37 7.68 1o0pA8 LEU 449 HA 0.01 0.13 0.63 -0.75 4.35 4.36 1o0pA8 LEU 449 HB2 -0.09 -0.04 0.04 -0.04 1.64 1.51 1o0pA8 LEU 449 HB3 -0.00 -0.08 -0.01 -0.04 1.64 1.51 1o0pA8 LEU 449 HG -0.22 0.32 -0.11 -0.04 1.64 1.58 1o0pA8 LEU 449 HD13 -0.00 -0.04 -0.16 -0.04 0.93 0.68 1o0pA8 LEU 449 HD23 0.14 -0.00 -0.15 -0.04 0.89 0.83 1o0pA8 THR 450 H -0.07 0.38 -0.08 -0.55 8.28 7.97 1o0pA8 THR 450 HA -0.03 0.02 0.51 -0.75 4.39 4.14 1o0pA8 THR 450 HB -0.04 0.06 0.07 -0.04 4.32 4.37 1o0pA8 THR 450 HG23 -0.03 -0.02 -0.01 -0.04 1.22 1.13 1o0pA8 GLY 451 H -0.01 0.27 0.28 -0.55 8.43 8.43 1o0pA8 GLY 451 HA2 0.00 -0.03 0.37 -0.51 4.01 3.84 1o0pA8 GLY 451 HA3 -0.00 0.11 0.61 -0.51 4.01 4.22 1o0pA8 ARG 452 H 0.02 0.06 0.15 -0.55 8.46 8.14 1o0pA8 ARG 452 HA 0.02 0.25 0.85 -0.75 4.34 4.70 1o0pA8 ARG 452 HB2 0.04 0.08 0.08 -0.04 1.90 2.06 1o0pA8 ARG 452 HB3 0.03 -0.23 0.12 -0.04 1.80 1.69 1o0pA8 ARG 452 HG2 0.01 0.06 -0.65 -0.04 1.67 1.06 1o0pA8 ARG 452 HG3 0.03 0.02 -0.04 -0.04 1.67 1.64 1o0pA8 ARG 452 HD2 0.03 0.05 -0.02 -0.04 3.22 3.23 1o0pA8 ARG 452 HD3 0.02 -0.13 0.01 -0.04 3.22 3.08 1o0pA8 LYS 453 H 0.03 0.24 0.01 -0.55 8.42 8.15 1o0pA8 LYS 453 HA 0.06 0.41 0.78 -0.75 4.32 4.81 1o0pA8 LYS 453 HB2 0.02 0.06 -0.08 -0.04 1.87 1.82 1o0pA8 LYS 453 HB3 0.03 -0.09 -0.15 -0.04 1.79 1.54 1o0pA8 LYS 453 HG2 0.03 -0.19 -0.27 -0.04 1.46 0.98 1o0pA8 LYS 453 HG3 0.02 0.35 -0.36 -0.04 1.46 1.44 1o0pA8 LYS 453 HD2 0.01 0.02 -0.16 -0.04 1.69 1.51 1o0pA8 LYS 453 HD3 0.01 -0.01 -0.17 -0.04 1.68 1.47 1o0pA8 LYS 453 HE2 0.01 0.07 -0.23 -0.04 2.99 2.80 1o0pA8 LYS 453 HE3 0.01 0.04 -0.17 -0.04 2.99 2.83 1o0pA8 PHE 454 H 0.19 0.31 0.18 -0.55 8.34 8.47 1o0pA8 PHE 454 HA 0.01 0.09 0.39 -0.75 4.62 4.35 1o0pA8 PHE 454 HB2 0.00 -0.01 0.20 -0.04 3.15 3.30 1o0pA8 PHE 454 HB3 0.00 -0.01 0.07 -0.04 3.06 3.08 1o0pA8 PHE 454 HD2 0.00 -0.03 -0.02 -0.04 7.28 7.19 1o0pA8 PHE 454 HE2 0.01 -0.04 0.00 -0.04 7.38 7.30 1o0pA8 PHE 454 HZ -0.00 -0.06 0.03 -0.04 7.32 7.26 1o0pA8 ALA 455 H 0.11 -0.21 -0.53 -0.55 8.40 7.23 1o0pA8 ALA 455 HA 0.01 0.17 0.47 -0.75 4.34 4.24 1o0pA8 ALA 455 HB3 0.10 0.00 -0.15 -0.04 1.41 1.32 1o0pA8 ASN 456 H 0.07 -0.02 0.07 -0.55 8.53 8.10 1o0pA8 ASN 456 HA 0.02 0.13 0.35 -0.75 4.76 4.51 1o0pA8 ASN 456 HB2 0.02 -0.00 0.19 -0.04 2.88 3.04 1o0pA8 ASN 456 HB3 0.02 0.23 -0.01 -0.04 2.79 2.99 1o0pA8 ASN 456 HD21 0.02 0.02 0.02 -0.04 7.03 7.04 1o0pA8 ASN 456 HD22 0.02 -0.02 -0.09 -0.04 7.74 7.61 1o0pA8 ARG 457 H 0.05 -0.04 0.17 -0.55 8.46 8.10 1o0pA8 ARG 457 HA 0.02 0.14 0.74 -0.75 4.34 4.48 1o0pA8 ARG 457 HB2 0.02 0.29 -0.05 -0.04 1.90 2.11 1o0pA8 ARG 457 HB3 0.02 0.06 0.07 -0.04 1.80 1.90 1o0pA8 ARG 457 HG2 0.06 -0.38 -0.06 -0.04 1.67 1.25 1o0pA8 ARG 457 HG3 0.03 0.07 -0.19 -0.04 1.67 1.54 1o0pA8 ARG 457 HD2 0.02 0.30 -0.46 -0.04 3.22 3.04 1o0pA8 ARG 457 HD3 0.04 -0.08 -0.28 -0.04 3.22 2.86 1o0pA8 VAL 458 H 0.02 0.11 0.16 -0.55 8.24 7.97 1o0pA8 VAL 458 HA 0.02 0.45 0.64 -0.75 4.13 4.49 1o0pA8 VAL 458 HB 0.01 -0.03 0.16 -0.04 2.12 2.22 1o0pA8 VAL 458 HG13 0.01 0.02 0.04 -0.04 0.97 1.00 1o0pA8 VAL 458 HG23 0.01 -0.02 0.09 -0.04 0.95 0.99 1o0pA8 VAL 459 H 0.03 0.26 0.24 -0.55 8.24 8.23 1o0pA8 VAL 459 HA 0.01 0.21 0.46 -0.75 4.13 4.06 1o0pA8 VAL 459 HB 0.03 0.08 0.06 -0.04 2.12 2.25 1o0pA8 VAL 459 HG13 0.03 0.01 -0.09 -0.04 0.97 0.89 1o0pA8 VAL 459 HG23 0.10 -0.02 -0.05 -0.04 0.95 0.94 1o0pA8 VAL 460 H -0.01 0.46 0.26 -0.55 8.24 8.40 1o0pA8 VAL 460 HA -0.01 0.11 0.98 -0.75 4.13 4.45 1o0pA8 VAL 460 HB -0.00 0.05 0.01 -0.04 2.12 2.13 1o0pA8 VAL 460 HG13 -0.01 -0.02 0.01 -0.04 0.97 0.91 1o0pA8 VAL 460 HG23 -0.00 0.00 -0.13 -0.04 0.95 0.78 1o0pA8 THR 461 H -0.04 0.15 0.18 -0.55 8.28 8.02 1o0pA8 THR 461 HA -0.06 0.33 0.97 -0.75 4.39 4.86 1o0pA8 THR 461 HB -0.17 -0.02 0.12 -0.04 4.32 4.21 1o0pA8 THR 461 HG23 -0.08 0.00 -0.10 -0.04 1.22 1.00 1o0pA8 LYS 462 H -0.09 0.53 0.42 -0.55 8.42 8.73 1o0pA8 LYS 462 HA -0.03 0.15 0.77 -0.75 4.32 4.45 1o0pA8 LYS 462 HB2 0.03 -0.02 -0.10 -0.04 1.87 1.74 1o0pA8 LYS 462 HB3 0.05 0.01 -0.06 -0.04 1.79 1.75 1o0pA8 LYS 462 HG2 0.00 0.17 -0.47 -0.04 1.46 1.13 1o0pA8 LYS 462 HG3 0.04 -0.01 -0.17 -0.04 1.46 1.28 1o0pA8 LYS 462 HD2 0.05 -0.01 -0.02 -0.04 1.69 1.67 1o0pA8 LYS 462 HD3 0.04 -0.09 0.11 -0.04 1.68 1.71 1o0pA8 LYS 462 HE2 0.01 0.01 -0.03 -0.04 2.99 2.95 1o0pA8 LYS 462 HE3 0.03 -0.03 0.01 -0.04 2.99 2.96 1o0pA8 TYR 463 H 0.11 0.20 0.15 -0.55 8.29 8.19 1o0pA8 TYR 463 HA -0.03 0.17 1.05 -0.75 4.56 4.99 1o0pA8 TYR 463 HB2 -0.01 -0.06 0.19 -0.04 3.06 3.13 1o0pA8 TYR 463 HB3 -0.03 0.07 0.11 -0.04 2.98 3.09 1o0pA8 TYR 463 HD2 -0.08 0.08 -0.01 -0.04 7.15 7.10 1o0pA8 TYR 463 HE2 -0.13 0.01 -0.15 -0.04 6.85 6.53 1o0pA8 CYS 464 H 0.17 0.50 0.20 -0.55 8.50 8.82 1o0pA8 CYS 464 HA 0.11 0.17 0.87 -0.75 4.58 4.97 1o0pA8 CYS 464 HB2 0.13 0.05 -0.21 -0.04 2.97 2.90 1o0pA8 CYS 464 HB3 0.10 0.02 -0.18 -0.04 2.97 2.86 1o0pA8 ASP 465 H 0.07 0.17 0.12 -0.55 8.40 8.21 1o0pA8 ASP 465 HA 0.06 0.16 0.66 -0.75 4.63 4.75 1o0pA8 ASP 465 HB2 0.05 -0.13 0.13 -0.04 2.71 2.72 1o0pA8 ASP 465 HB3 0.06 0.03 0.09 -0.04 2.70 2.84 1o0pA8 PRO 466 HA 0.14 0.10 0.31 -0.51 4.44 4.48 1o0pA8 PRO 466 HB2 0.08 0.08 -0.06 -0.04 2.28 2.35 1o0pA8 PRO 466 HB3 0.05 0.09 0.08 -0.04 2.02 2.20 1o0pA8 PRO 466 HG2 0.04 0.03 0.06 -0.04 2.03 2.12 1o0pA8 PRO 466 HG3 0.03 0.14 0.04 -0.04 2.03 2.20 1o0pA8 PRO 466 HD2 0.04 0.11 0.21 -0.04 3.68 4.00 1o0pA8 PRO 466 HD3 0.03 0.10 0.13 -0.04 3.65 3.87 1o0pA8 ASP 467 H 0.07 0.07 -0.45 -0.55 8.40 7.54 1o0pA8 ASP 467 HA 0.08 0.16 0.45 -0.75 4.63 4.57 1o0pA8 ASP 467 HB2 0.03 0.03 0.06 -0.04 2.71 2.79 1o0pA8 ASP 467 HB3 0.03 -0.06 0.06 -0.04 2.70 2.69 1o0pA8 SER 468 H 0.04 0.07 -0.06 -0.55 8.46 7.97 1o0pA8 SER 468 HA -0.05 0.08 0.28 -0.75 4.49 4.04 1o0pA8 SER 468 HB2 -0.11 0.10 -0.09 -0.04 3.95 3.81 1o0pA8 SER 468 HB3 -0.05 0.02 0.05 -0.04 3.93 3.91 1o0pA8 TYR 469 H 0.16 0.28 -0.72 -0.55 8.29 7.46 1o0pA8 TYR 469 HA -0.17 0.14 0.37 -0.75 4.56 4.14 1o0pA8 TYR 469 HB2 0.05 -0.02 -0.15 -0.04 3.06 2.89 1o0pA8 TYR 469 HB3 0.07 -0.01 -0.03 -0.04 2.98 2.97 1o0pA8 TYR 469 HD2 0.26 0.08 -0.12 -0.04 7.15 7.33 1o0pA8 TYR 469 HE2 0.30 -0.00 -0.15 -0.04 6.85 6.95 1o0pA8 HIS 470 H 0.21 0.43 -0.15 -0.55 8.41 8.35 1o0pA8 HIS 470 HA -0.27 0.03 0.39 -0.75 4.63 4.03 1o0pA8 HIS 470 HB2 0.08 0.04 0.17 -0.04 3.26 3.51 1o0pA8 HIS 470 HB3 -0.00 0.09 0.14 -0.04 3.20 3.39 1o0pA8 HIS 470 HD2 0.03 -0.01 0.03 -0.04 6.97 6.98 1o0pA8 HIS 470 HE1 -0.01 -0.02 -0.04 -0.04 7.75 7.64 1o0pA8 ARG 471 H -0.04 0.28 -0.48 -0.55 8.46 7.67 1o0pA8 ARG 471 HA -0.17 0.12 0.59 -0.75 4.34 4.13 1o0pA8 ARG 471 HB2 -0.09 -0.02 0.06 -0.04 1.90 1.81 1o0pA8 ARG 471 HB3 -0.04 0.03 0.00 -0.04 1.80 1.76 1o0pA8 ARG 471 HG2 -0.17 0.35 -0.29 -0.04 1.67 1.52 1o0pA8 ARG 471 HG3 -0.16 -0.11 -0.12 -0.04 1.67 1.24 1o0pA8 ARG 471 HD2 -0.07 -0.04 -0.08 -0.04 3.22 2.99 1o0pA8 ARG 471 HD3 -0.13 -0.00 -0.05 -0.04 3.22 3.00 1o0pA8 ARG 472 H -0.22 0.12 -0.73 -0.55 8.46 7.07 1o0pA8 ARG 472 HA -0.36 0.08 0.38 -0.75 4.34 3.68 1o0pA8 ARG 472 HB2 -0.06 0.26 0.16 -0.04 1.90 2.22 1o0pA8 ARG 472 HB3 0.16 -0.20 0.06 -0.04 1.80 1.78 1o0pA8 ARG 472 HG2 0.25 0.08 -0.06 -0.04 1.67 1.90 1o0pA8 ARG 472 HG3 0.15 0.06 -0.04 -0.04 1.67 1.80 1o0pA8 ARG 472 HD2 -0.17 0.14 -0.21 -0.04 3.22 2.94 1o0pA8 ARG 472 HD3 -0.12 0.03 -0.57 -0.04 3.22 2.51 1o0pA8 ASP 473 H -0.24 0.60 -0.64 -0.55 8.40 7.58 1o0pA8 ASP 473 HA -0.30 -0.00 0.21 -0.75 4.63 3.79 1o0pA8 ASP 473 HB2 -0.39 -0.02 -0.29 -0.04 2.71 1.97 1o0pA8 ASP 473 HB3 -1.01 0.16 0.12 -0.04 2.70 1.93 1o0pA8 PHE 474 H -0.13 -0.04 -0.77 -0.55 8.34 6.85 1o0pA8 PHE 474 HA 0.11 0.21 0.88 -0.75 4.62 5.07 1o0pA8 PHE 474 HB2 0.22 -0.10 0.04 -0.04 3.15 3.27 1o0pA8 PHE 474 HB3 0.20 0.05 -0.04 -0.04 3.06 3.23 1o0pA8 PHE 474 HD2 -0.07 -0.02 -0.05 -0.04 7.28 7.10 1o0pA8 PHE 474 HE2 -0.26 -0.07 -0.09 -0.04 7.38 6.92 1o0pA8 PHE 474 HZ -0.04 -0.10 -0.13 -0.04 7.32 7.01 1o0pA8 TRP 475 H 0.43 0.27 -0.04 -0.55 7.97 8.08 1o0pA8 TRP 475 HA 0.06 0.14 0.19 -0.75 4.62 4.25 1o0pA8 TRP 475 HB2 0.11 0.14 -0.55 -0.04 3.23 2.88 1o0pA8 TRP 475 HB3 0.08 -0.09 -0.05 -0.04 3.23 3.12 1o0pA8 TRP 475 HD1 0.03 -0.04 0.01 -0.04 7.22 7.17 1o0pA8 TRP 475 HE1 0.01 -0.03 -0.02 -0.04 10.20 10.11 1o0pA8 TRP 475 HE3 0.06 0.22 0.05 -0.04 7.59 7.88 1o0pA8 TRP 475 HZ2 0.01 -0.04 -0.01 -0.04 7.44 7.35 1o0pA8 TRP 475 HZ3 0.02 0.07 0.09 -0.04 7.13 7.27 1o0pA8 TRP 475 HH2 0.01 -0.04 0.03 -0.04 7.19 7.15