============================================================================= 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 -2.640 12.476 -14.389 -99.200 -91.000 TYR 24 0.840 -5.664 -6.606 4.896 -99.200 -91.000 TYR 38 0.840 7.506 9.147 2.090 -99.200 -91.000 PHE 62 1.000 -7.384 1.183 -3.551 -99.200 -91.000 PHE 65 1.000 -0.033 11.038 -0.055 -99.200 -91.000 PHE 69 1.000 4.145 21.070 -3.836 -99.200 -91.000 PHE 83 1.000 6.068 -5.554 1.833 -99.200 -91.000 TYR 92 0.840 0.803 10.610 -8.495 -99.200 -91.000 TYR 98 0.840 -9.794 6.369 -3.208 -99.200 -91.000 HIS 99 0.900 -14.591 8.864 -3.415 -99.200 -91.000 PHE 103 1.000 -6.972 -0.588 -7.508 -99.200 -91.000 TRP 104 1.040 -11.937 -5.095 -1.790 -99.200 -91.000 TRP6 104 1.020 -10.688 -3.218 -1.092 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o0pA2 GLY 372 H 0.09 0.05 0.00 -0.55 8.43 8.02 1o0pA2 GLY 372 HA2 0.07 -0.01 0.19 -0.51 4.01 3.75 1o0pA2 GLY 372 HA3 0.13 -0.12 0.20 -0.51 4.01 3.71 1o0pA2 HIS 373 H 0.15 0.06 -0.06 -0.55 8.41 8.02 1o0pA2 HIS 373 HA -0.09 0.13 0.43 -0.75 4.63 4.35 1o0pA2 HIS 373 HB2 -0.04 0.14 0.16 -0.04 3.26 3.48 1o0pA2 HIS 373 HB3 -0.02 -0.10 -0.32 -0.04 3.20 2.72 1o0pA2 HIS 373 HD2 -0.03 -0.08 -0.12 -0.04 6.97 6.69 1o0pA2 HIS 373 HE1 -0.06 -0.01 -0.02 -0.04 7.75 7.61 1o0pA2 PRO 374 HA -1.71 -0.02 0.44 -0.51 4.44 2.64 1o0pA2 PRO 374 HB2 -0.31 0.05 0.01 -0.04 2.28 1.99 1o0pA2 PRO 374 HB3 -0.37 0.02 0.05 -0.04 2.02 1.67 1o0pA2 PRO 374 HG2 -0.16 0.07 0.05 -0.04 2.03 1.95 1o0pA2 PRO 374 HG3 -0.19 0.03 0.03 -0.04 2.03 1.87 1o0pA2 PRO 374 HD2 -0.15 0.14 0.17 -0.04 3.68 3.80 1o0pA2 PRO 374 HD3 -0.12 0.13 0.09 -0.04 3.65 3.71 1o0pA2 THR 375 H -0.75 0.04 0.13 -0.55 8.28 7.15 1o0pA2 THR 375 HA -0.26 0.21 0.83 -0.75 4.39 4.42 1o0pA2 THR 375 HB -0.16 0.06 -0.00 -0.04 4.32 4.18 1o0pA2 THR 375 HG23 -0.30 0.03 -0.19 -0.04 1.22 0.72 1o0pA2 GLU 376 H -0.06 0.23 0.26 -0.55 8.60 8.48 1o0pA2 GLU 376 HA 0.03 0.01 0.41 -0.75 4.29 3.98 1o0pA2 GLU 376 HB2 0.02 0.19 -0.14 -0.04 2.09 2.12 1o0pA2 GLU 376 HB3 0.03 -0.08 0.05 -0.04 1.99 1.96 1o0pA2 GLU 376 HG2 0.05 -0.02 0.00 -0.04 2.34 2.34 1o0pA2 GLU 376 HG3 0.07 0.04 -0.09 -0.04 2.34 2.32 1o0pA2 VAL 377 H 0.04 0.28 0.33 -0.55 8.24 8.35 1o0pA2 VAL 377 HA 0.08 0.08 1.12 -0.75 4.13 4.66 1o0pA2 VAL 377 HB -0.15 0.33 0.23 -0.04 2.12 2.48 1o0pA2 VAL 377 HG13 -0.28 -0.06 -0.08 -0.04 0.97 0.52 1o0pA2 VAL 377 HG23 -0.01 -0.03 -0.40 -0.04 0.95 0.47 1o0pA2 LEU 378 H 0.05 0.47 0.35 -0.55 8.37 8.69 1o0pA2 LEU 378 HA -0.01 0.03 1.11 -0.75 4.35 4.72 1o0pA2 LEU 378 HB2 -0.46 0.15 0.16 -0.04 1.64 1.45 1o0pA2 LEU 378 HB3 -0.33 -0.07 -0.03 -0.04 1.64 1.18 1o0pA2 LEU 378 HG -0.02 -0.11 -0.18 -0.04 1.64 1.30 1o0pA2 LEU 378 HD13 -0.16 0.04 -0.16 -0.04 0.93 0.61 1o0pA2 LEU 378 HD23 -0.19 -0.01 -0.02 -0.04 0.89 0.63 1o0pA2 CYS 379 H -0.00 0.42 -0.00 -0.55 8.50 8.37 1o0pA2 CYS 379 HA 0.13 0.08 1.13 -0.75 4.58 5.17 1o0pA2 CYS 379 HB2 0.20 -0.06 -0.18 -0.04 2.97 2.89 1o0pA2 CYS 379 HB3 0.15 -0.00 -0.08 -0.04 2.97 2.99 1o0pA2 LEU 380 H 0.05 0.24 0.10 -0.55 8.37 8.21 1o0pA2 LEU 380 HA 0.00 0.05 0.83 -0.75 4.35 4.47 1o0pA2 LEU 380 HB2 -0.00 -0.07 0.09 -0.04 1.64 1.62 1o0pA2 LEU 380 HB3 0.00 0.08 -0.02 -0.04 1.64 1.66 1o0pA2 LEU 380 HG 0.01 -0.12 -0.13 -0.04 1.64 1.36 1o0pA2 LEU 380 HD13 0.01 -0.01 -0.11 -0.04 0.93 0.78 1o0pA2 LEU 380 HD23 0.00 0.02 -0.09 -0.04 0.89 0.78 1o0pA2 MET 381 H 0.03 0.51 0.38 -0.55 8.47 8.84 1o0pA2 MET 381 HA 0.05 0.05 0.90 -0.75 4.52 4.76 1o0pA2 MET 381 HB2 0.06 0.08 0.14 -0.04 2.15 2.38 1o0pA2 MET 381 HB3 0.04 -0.03 0.06 -0.04 2.03 2.06 1o0pA2 MET 381 HG2 0.08 -0.03 0.14 -0.04 2.63 2.78 1o0pA2 MET 381 HG3 0.15 -0.00 -0.03 -0.04 2.56 2.63 1o0pA2 MET 381 HE3 0.10 -0.00 -0.05 -0.04 2.10 2.10 1o0pA2 ASN 382 H 0.02 0.26 0.28 -0.55 8.53 8.54 1o0pA2 ASN 382 HA -0.01 0.08 0.45 -0.75 4.76 4.52 1o0pA2 ASN 382 HB2 0.01 -0.07 -0.20 -0.04 2.88 2.59 1o0pA2 ASN 382 HB3 0.01 0.10 0.41 -0.04 2.79 3.27 1o0pA2 ASN 382 HD21 0.02 0.23 0.01 -0.04 7.03 7.25 1o0pA2 ASN 382 HD22 0.01 -0.08 0.04 -0.04 7.74 7.67 1o0pA2 MET 383 H -0.06 0.08 -0.25 -0.55 8.47 7.69 1o0pA2 MET 383 HA -0.13 0.20 0.82 -0.75 4.52 4.65 1o0pA2 MET 383 HB2 -0.04 0.11 -0.33 -0.04 2.15 1.86 1o0pA2 MET 383 HB3 -0.13 -0.03 -0.09 -0.04 2.03 1.75 1o0pA2 MET 383 HG2 -0.11 -0.04 0.14 -0.04 2.63 2.58 1o0pA2 MET 383 HG3 0.06 0.06 -0.01 -0.04 2.56 2.64 1o0pA2 MET 383 HE3 0.04 0.00 -0.04 -0.04 2.10 2.06 1o0pA2 VAL 384 H -0.13 0.20 0.02 -0.55 8.24 7.78 1o0pA2 VAL 384 HA -0.32 0.16 0.53 -0.75 4.13 3.74 1o0pA2 VAL 384 HB -0.11 -0.05 -0.09 -0.04 2.12 1.84 1o0pA2 VAL 384 HG13 -0.17 0.05 -0.04 -0.04 0.97 0.77 1o0pA2 VAL 384 HG23 -0.09 0.04 -0.45 -0.04 0.95 0.42 1o0pA2 LEU 385 H -0.09 0.21 0.12 -0.55 8.37 8.06 1o0pA2 LEU 385 HA -0.04 0.30 0.71 -0.75 4.35 4.56 1o0pA2 LEU 385 HB2 -0.03 0.02 -0.22 -0.04 1.64 1.36 1o0pA2 LEU 385 HB3 -0.02 -0.20 -0.07 -0.04 1.64 1.31 1o0pA2 LEU 385 HG -0.02 0.13 0.17 -0.04 1.64 1.88 1o0pA2 LEU 385 HD13 0.00 0.02 -0.09 -0.04 0.93 0.82 1o0pA2 LEU 385 HD23 -0.00 -0.01 -0.00 -0.04 0.89 0.83 1o0pA2 PRO 386 HA -0.07 0.09 0.34 -0.51 4.44 4.29 1o0pA2 PRO 386 HB2 -0.03 0.06 -0.04 -0.04 2.28 2.23 1o0pA2 PRO 386 HB3 -0.03 0.11 0.07 -0.04 2.02 2.13 1o0pA2 PRO 386 HG2 -0.02 0.02 0.04 -0.04 2.03 2.02 1o0pA2 PRO 386 HG3 -0.02 0.14 0.07 -0.04 2.03 2.18 1o0pA2 PRO 386 HD2 -0.02 0.10 0.24 -0.04 3.68 3.96 1o0pA2 PRO 386 HD3 -0.02 0.30 0.16 -0.04 3.65 4.05 1o0pA2 GLU 387 H -0.03 0.12 -0.41 -0.55 8.60 7.74 1o0pA2 GLU 387 HA -0.02 0.20 0.53 -0.75 4.29 4.24 1o0pA2 GLU 387 HB2 -0.01 -0.00 -0.05 -0.04 2.09 1.99 1o0pA2 GLU 387 HB3 -0.01 0.04 0.09 -0.04 1.99 2.07 1o0pA2 GLU 387 HG2 -0.01 -0.07 -0.05 -0.04 2.34 2.17 1o0pA2 GLU 387 HG3 -0.00 0.04 -0.02 -0.04 2.34 2.32 1o0pA2 GLU 388 H -0.04 0.27 -0.54 -0.55 8.60 7.75 1o0pA2 GLU 388 HA 0.00 0.19 0.90 -0.75 4.29 4.63 1o0pA2 GLU 388 HB2 -0.03 0.02 0.11 -0.04 2.09 2.15 1o0pA2 GLU 388 HB3 0.01 0.02 -0.04 -0.04 1.99 1.94 1o0pA2 GLU 388 HG2 0.06 0.02 -0.02 -0.04 2.34 2.35 1o0pA2 GLU 388 HG3 0.02 0.06 -0.22 -0.04 2.34 2.15 1o0pA2 LEU 389 H -0.08 0.31 0.07 -0.55 8.37 8.13 1o0pA2 LEU 389 HA -0.17 0.12 0.56 -0.75 4.35 4.10 1o0pA2 LEU 389 HB2 -0.18 -0.02 0.06 -0.04 1.64 1.46 1o0pA2 LEU 389 HB3 -0.35 0.22 0.19 -0.04 1.64 1.66 1o0pA2 LEU 389 HG -0.10 0.12 -0.07 -0.04 1.64 1.55 1o0pA2 LEU 389 HD13 -0.14 0.03 -0.09 -0.04 0.93 0.68 1o0pA2 LEU 389 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.73 1o0pA2 LEU 390 H -0.08 0.01 -1.15 -0.55 8.37 6.60 1o0pA2 LEU 390 HA -0.13 0.25 0.83 -0.75 4.35 4.55 1o0pA2 LEU 390 HB2 -0.06 0.05 -0.13 -0.04 1.64 1.46 1o0pA2 LEU 390 HB3 -0.05 -0.03 -0.03 -0.04 1.64 1.50 1o0pA2 LEU 390 HG -0.09 0.08 -0.11 -0.04 1.64 1.48 1o0pA2 LEU 390 HD13 -0.04 0.02 -0.10 -0.04 0.93 0.76 1o0pA2 LEU 390 HD23 -0.05 -0.05 0.06 -0.04 0.89 0.80 1o0pA2 ASP 391 H -0.04 0.25 -0.06 -0.55 8.40 8.00 1o0pA2 ASP 391 HA -0.01 0.22 0.96 -0.75 4.63 5.05 1o0pA2 ASP 391 HB2 0.00 0.13 0.09 -0.04 2.71 2.90 1o0pA2 ASP 391 HB3 0.02 -0.31 0.12 -0.04 2.70 2.50 1o0pA2 ASP 392 H 0.01 0.24 0.16 -0.55 8.40 8.27 1o0pA2 ASP 392 HA 0.09 0.14 0.41 -0.75 4.63 4.52 1o0pA2 ASP 392 HB2 0.02 -0.01 0.16 -0.04 2.71 2.85 1o0pA2 ASP 392 HB3 0.03 0.05 -0.02 -0.04 2.70 2.73 1o0pA2 GLU 393 H 0.03 0.04 -0.12 -0.55 8.60 8.01 1o0pA2 GLU 393 HA 0.02 0.17 0.49 -0.75 4.29 4.21 1o0pA2 GLU 393 HB2 0.02 -0.05 0.12 -0.04 2.09 2.14 1o0pA2 GLU 393 HB3 0.02 0.08 -0.06 -0.04 1.99 1.98 1o0pA2 GLU 393 HG2 0.01 0.05 0.02 -0.04 2.34 2.38 1o0pA2 GLU 393 HG3 0.01 -0.02 -0.00 -0.04 2.34 2.29 1o0pA2 GLU 394 H 0.04 0.01 -0.12 -0.55 8.60 7.98 1o0pA2 GLU 394 HA 0.05 0.10 0.42 -0.75 4.29 4.10 1o0pA2 GLU 394 HB2 0.04 -0.03 0.16 -0.04 2.09 2.21 1o0pA2 GLU 394 HB3 0.05 0.22 0.21 -0.04 1.99 2.43 1o0pA2 GLU 394 HG2 0.05 -0.03 0.08 -0.04 2.34 2.39 1o0pA2 GLU 394 HG3 0.08 -0.01 -0.07 -0.04 2.34 2.30 1o0pA2 TYR 395 H 0.14 0.50 -0.11 -0.55 8.29 8.27 1o0pA2 TYR 395 HA -0.04 0.01 0.37 -0.75 4.56 4.14 1o0pA2 TYR 395 HB2 -0.05 0.15 0.12 -0.04 3.06 3.24 1o0pA2 TYR 395 HB3 -0.04 -0.01 0.09 -0.04 2.98 2.98 1o0pA2 TYR 395 HD2 -0.07 -0.05 -0.02 -0.04 7.15 6.97 1o0pA2 TYR 395 HE2 -0.13 -0.03 -0.06 -0.04 6.85 6.60 1o0pA2 GLU 396 H 0.06 0.39 -0.23 -0.55 8.60 8.27 1o0pA2 GLU 396 HA -0.18 0.00 0.36 -0.75 4.29 3.72 1o0pA2 GLU 396 HB2 -0.00 0.13 0.17 -0.04 2.09 2.34 1o0pA2 GLU 396 HB3 -0.04 -0.04 0.03 -0.04 1.99 1.90 1o0pA2 GLU 396 HG2 -0.04 -0.07 0.07 -0.04 2.34 2.26 1o0pA2 GLU 396 HG3 0.01 0.12 0.11 -0.04 2.34 2.54 1o0pA2 GLU 397 H 0.01 0.29 -0.57 -0.55 8.60 7.78 1o0pA2 GLU 397 HA -0.01 0.01 0.45 -0.75 4.29 3.99 1o0pA2 GLU 397 HB2 0.02 0.15 0.17 -0.04 2.09 2.39 1o0pA2 GLU 397 HB3 0.05 0.06 0.15 -0.04 1.99 2.21 1o0pA2 GLU 397 HG2 0.01 -0.03 0.01 -0.04 2.34 2.29 1o0pA2 GLU 397 HG3 0.02 -0.00 -0.05 -0.04 2.34 2.27 1o0pA2 ILE 398 H 0.03 0.55 0.02 -0.55 8.25 8.29 1o0pA2 ILE 398 HA 0.12 0.02 0.40 -0.75 4.18 3.97 1o0pA2 ILE 398 HB -0.01 0.07 0.15 -0.04 1.89 2.07 1o0pA2 ILE 398 HG12 0.26 0.00 0.04 -0.04 1.49 1.75 1o0pA2 ILE 398 HG13 0.11 0.17 0.09 -0.04 1.21 1.55 1o0pA2 ILE 398 HG23 -0.01 -0.01 -0.12 -0.04 0.93 0.74 1o0pA2 ILE 398 HD13 -0.03 -0.02 -0.05 -0.04 0.88 0.74 1o0pA2 VAL 399 H -0.16 0.52 -0.09 -0.55 8.24 7.96 1o0pA2 VAL 399 HA -0.12 -0.02 0.27 -0.75 4.13 3.51 1o0pA2 VAL 399 HB -0.20 0.05 0.06 -0.04 2.12 1.99 1o0pA2 VAL 399 HG13 -0.15 -0.01 -0.11 -0.04 0.97 0.66 1o0pA2 VAL 399 HG23 -0.55 -0.02 -0.03 -0.04 0.95 0.30 1o0pA2 GLU 400 H -0.08 0.45 -0.23 -0.55 8.60 8.19 1o0pA2 GLU 400 HA -0.05 -0.00 0.37 -0.75 4.29 3.85 1o0pA2 GLU 400 HB2 -0.04 0.25 0.21 -0.04 2.09 2.47 1o0pA2 GLU 400 HB3 -0.03 0.00 0.13 -0.04 1.99 2.05 1o0pA2 GLU 400 HG2 -0.03 -0.03 -0.02 -0.04 2.34 2.22 1o0pA2 GLU 400 HG3 -0.04 -0.03 0.05 -0.04 2.34 2.29 1o0pA2 ASP 401 H -0.01 0.54 -0.01 -0.55 8.40 8.37 1o0pA2 ASP 401 HA -0.01 0.00 0.41 -0.75 4.63 4.28 1o0pA2 ASP 401 HB2 0.02 0.21 0.20 -0.04 2.71 3.11 1o0pA2 ASP 401 HB3 0.04 0.01 0.03 -0.04 2.70 2.75 1o0pA2 VAL 402 H 0.03 0.69 0.02 -0.55 8.24 8.43 1o0pA2 VAL 402 HA 0.06 -0.01 0.34 -0.75 4.13 3.76 1o0pA2 VAL 402 HB -0.00 0.16 0.02 -0.04 2.12 2.25 1o0pA2 VAL 402 HG13 0.02 -0.04 -0.10 -0.04 0.97 0.81 1o0pA2 VAL 402 HG23 0.09 0.00 0.03 -0.04 0.95 1.03 1o0pA2 ARG 403 H -0.02 0.45 -0.65 -0.55 8.46 7.69 1o0pA2 ARG 403 HA -0.02 -0.04 0.47 -0.75 4.34 4.00 1o0pA2 ARG 403 HB2 -0.04 0.24 0.13 -0.04 1.90 2.19 1o0pA2 ARG 403 HB3 -0.04 0.09 0.14 -0.04 1.80 1.96 1o0pA2 ARG 403 HG2 -0.04 -0.01 -0.08 -0.04 1.67 1.49 1o0pA2 ARG 403 HG3 -0.04 -0.07 -0.00 -0.04 1.67 1.51 1o0pA2 ARG 403 HD2 -0.05 0.03 -0.06 -0.04 3.22 3.10 1o0pA2 ARG 403 HD3 -0.04 -0.01 -0.03 -0.04 3.22 3.10 1o0pA2 ASP 404 H -0.02 0.60 0.11 -0.55 8.40 8.54 1o0pA2 ASP 404 HA -0.04 0.02 0.39 -0.75 4.63 4.24 1o0pA2 ASP 404 HB2 -0.03 0.07 0.16 -0.04 2.71 2.87 1o0pA2 ASP 404 HB3 -0.03 0.03 0.02 -0.04 2.70 2.68 1o0pA2 GLU 405 H -0.00 0.46 -0.37 -0.55 8.60 8.14 1o0pA2 GLU 405 HA -0.09 0.09 0.47 -0.75 4.29 4.00 1o0pA2 GLU 405 HB2 0.06 0.08 0.05 -0.04 2.09 2.24 1o0pA2 GLU 405 HB3 0.15 -0.01 -0.10 -0.04 1.99 1.98 1o0pA2 GLU 405 HG2 0.00 -0.02 -0.07 -0.04 2.34 2.22 1o0pA2 GLU 405 HG3 0.06 -0.00 -0.07 -0.04 2.34 2.29 1o0pA2 CYS 406 H 0.07 0.57 -0.06 -0.55 8.50 8.53 1o0pA2 CYS 406 HA 0.35 -0.00 0.35 -0.75 4.58 4.53 1o0pA2 CYS 406 HB2 0.05 0.21 0.18 -0.04 2.97 3.37 1o0pA2 CYS 406 HB3 0.08 -0.12 -0.07 -0.04 2.97 2.83 1o0pA2 SER 407 H -0.03 0.47 -0.52 -0.55 8.46 7.84 1o0pA2 SER 407 HA -0.09 0.07 0.59 -0.75 4.49 4.31 1o0pA2 SER 407 HB2 -0.07 0.11 0.10 -0.04 3.95 4.06 1o0pA2 SER 407 HB3 -0.06 0.04 0.09 -0.04 3.93 3.96 1o0pA2 LYS 408 H -0.16 0.35 -0.74 -0.55 8.42 7.32 1o0pA2 LYS 408 HA -0.16 0.15 0.87 -0.75 4.32 4.43 1o0pA2 LYS 408 HB2 -0.35 0.17 0.23 -0.04 1.87 1.88 1o0pA2 LYS 408 HB3 -0.74 -0.05 -0.00 -0.04 1.79 0.95 1o0pA2 LYS 408 HG2 -0.19 -0.08 0.09 -0.04 1.46 1.24 1o0pA2 LYS 408 HG3 -0.14 0.03 0.06 -0.04 1.46 1.37 1o0pA2 LYS 408 HD2 -0.17 0.02 -0.00 -0.04 1.69 1.49 1o0pA2 LYS 408 HD3 -0.14 -0.06 0.00 -0.04 1.68 1.44 1o0pA2 LYS 408 HE2 -0.07 -0.07 -0.01 -0.04 2.99 2.80 1o0pA2 LYS 408 HE3 -0.08 0.05 -0.02 -0.04 2.99 2.90 1o0pA2 TYR 409 H -0.06 0.17 -0.07 -0.55 8.29 7.78 1o0pA2 TYR 409 HA 0.07 0.19 0.81 -0.75 4.56 4.88 1o0pA2 TYR 409 HB2 0.19 0.01 -0.05 -0.04 3.06 3.17 1o0pA2 TYR 409 HB3 0.09 -0.04 -0.04 -0.04 2.98 2.94 1o0pA2 TYR 409 HD2 0.09 -0.01 -0.02 -0.04 7.15 7.17 1o0pA2 TYR 409 HE2 0.03 -0.05 -0.14 -0.04 6.85 6.64 1o0pA2 GLY 410 H 0.09 0.17 -0.20 -0.55 8.43 7.94 1o0pA2 GLY 410 HA2 0.08 0.08 0.25 -0.51 4.01 3.91 1o0pA2 GLY 410 HA3 0.18 -0.10 0.40 -0.51 4.01 3.98 1o0pA2 LEU 411 H -0.06 0.05 0.13 -0.55 8.37 7.94 1o0pA2 LEU 411 HA -0.15 0.28 0.97 -0.75 4.35 4.69 1o0pA2 LEU 411 HB2 -0.05 -0.05 0.06 -0.04 1.64 1.57 1o0pA2 LEU 411 HB3 -0.10 -0.08 0.07 -0.04 1.64 1.48 1o0pA2 LEU 411 HG -0.04 -0.02 -0.03 -0.04 1.64 1.51 1o0pA2 LEU 411 HD13 -0.08 0.01 -0.12 -0.04 0.93 0.70 1o0pA2 LEU 411 HD23 -0.05 0.01 -0.08 -0.04 0.89 0.74 1o0pA2 VAL 412 H -0.24 0.29 0.04 -0.55 8.24 7.78 1o0pA2 VAL 412 HA -0.61 0.02 0.96 -0.75 4.13 3.75 1o0pA2 VAL 412 HB -0.44 0.02 -0.20 -0.04 2.12 1.46 1o0pA2 VAL 412 HG13 -0.12 0.00 -0.05 -0.04 0.97 0.76 1o0pA2 VAL 412 HG23 -0.08 0.02 -0.18 -0.04 0.95 0.67 1o0pA2 LYS 413 H -0.16 0.22 0.24 -0.55 8.42 8.17 1o0pA2 LYS 413 HA -0.05 -0.01 0.34 -0.75 4.32 3.85 1o0pA2 LYS 413 HB2 -0.03 0.17 0.07 -0.04 1.87 2.04 1o0pA2 LYS 413 HB3 0.01 -0.03 -0.04 -0.04 1.79 1.68 1o0pA2 LYS 413 HG2 0.01 -0.02 -0.03 -0.04 1.46 1.38 1o0pA2 LYS 413 HG3 -0.03 -0.07 -0.07 -0.04 1.46 1.26 1o0pA2 LYS 413 HD2 0.01 -0.06 -0.34 -0.04 1.69 1.26 1o0pA2 LYS 413 HD3 -0.00 -0.01 -0.32 -0.04 1.68 1.31 1o0pA2 LYS 413 HE2 0.05 -0.03 -0.03 -0.04 2.99 2.94 1o0pA2 LYS 413 HE3 0.04 -0.03 -0.03 -0.04 2.99 2.94 1o0pA2 SER 414 H -0.04 0.30 0.10 -0.55 8.46 8.28 1o0pA2 SER 414 HA -0.02 0.18 0.45 -0.75 4.49 4.34 1o0pA2 SER 414 HB2 0.02 0.00 0.17 -0.04 3.95 4.10 1o0pA2 SER 414 HB3 0.02 0.09 -0.34 -0.04 3.93 3.67 1o0pA2 ILE 415 H -0.02 0.27 0.18 -0.55 8.25 8.14 1o0pA2 ILE 415 HA -0.07 0.12 0.98 -0.75 4.18 4.45 1o0pA2 ILE 415 HB -0.08 0.00 0.00 -0.04 1.89 1.78 1o0pA2 ILE 415 HG12 -0.03 0.01 -0.17 -0.04 1.49 1.27 1o0pA2 ILE 415 HG13 -0.04 -0.10 -0.56 -0.04 1.21 0.47 1o0pA2 ILE 415 HG23 -0.12 0.01 -0.13 -0.04 0.93 0.65 1o0pA2 ILE 415 HD13 -0.04 0.02 -0.18 -0.04 0.88 0.65 1o0pA2 GLU 416 H -0.38 0.69 0.35 -0.55 8.60 8.71 1o0pA2 GLU 416 HA 0.02 0.15 0.96 -0.75 4.29 4.68 1o0pA2 GLU 416 HB2 -0.46 -0.00 0.03 -0.04 2.09 1.62 1o0pA2 GLU 416 HB3 0.02 0.01 -0.06 -0.04 1.99 1.91 1o0pA2 GLU 416 HG2 0.22 0.03 -0.02 -0.04 2.34 2.53 1o0pA2 GLU 416 HG3 0.14 0.11 -0.01 -0.04 2.34 2.53 1o0pA2 ILE 417 H -0.07 0.25 0.14 -0.55 8.25 8.02 1o0pA2 ILE 417 HA -0.31 0.20 0.87 -0.75 4.18 4.18 1o0pA2 ILE 417 HB 0.12 0.08 -0.05 -0.04 1.89 2.00 1o0pA2 ILE 417 HG12 -0.17 0.03 -0.53 -0.04 1.49 0.78 1o0pA2 ILE 417 HG13 -0.11 -0.01 -0.20 -0.04 1.21 0.84 1o0pA2 ILE 417 HG23 -0.09 0.01 -0.02 -0.04 0.93 0.79 1o0pA2 ILE 417 HD13 -0.15 0.00 -0.12 -0.04 0.88 0.57 1o0pA2 PRO 418 HA -2.30 0.04 0.37 -0.51 4.44 2.04 1o0pA2 PRO 418 HB2 -0.31 0.03 -0.05 -0.04 2.28 1.91 1o0pA2 PRO 418 HB3 -0.19 0.07 -0.04 -0.04 2.02 1.81 1o0pA2 PRO 418 HG2 -0.19 -0.08 0.07 -0.04 2.03 1.79 1o0pA2 PRO 418 HG3 0.01 0.07 -0.01 -0.04 2.03 2.05 1o0pA2 PRO 418 HD2 -0.20 0.07 0.20 -0.04 3.68 3.72 1o0pA2 PRO 418 HD3 -0.06 0.22 0.13 -0.04 3.65 3.90 1o0pA2 ARG 419 H -0.78 0.09 0.06 -0.55 8.46 7.27 1o0pA2 ARG 419 HA -0.48 0.29 0.79 -0.75 4.34 4.19 1o0pA2 ARG 419 HB2 -0.46 0.08 -0.17 -0.04 1.90 1.31 1o0pA2 ARG 419 HB3 -0.21 -0.08 0.19 -0.04 1.80 1.67 1o0pA2 ARG 419 HG2 -0.66 0.16 0.05 -0.04 1.67 1.18 1o0pA2 ARG 419 HG3 -0.43 -0.05 -0.03 -0.04 1.67 1.12 1o0pA2 ARG 419 HD2 -0.10 -0.05 -0.03 -0.04 3.22 3.00 1o0pA2 ARG 419 HD3 -0.16 -0.04 -0.22 -0.04 3.22 2.76 1o0pA2 PRO 420 HA -0.05 -0.07 0.50 -0.51 4.44 4.31 1o0pA2 PRO 420 HB2 -0.07 -0.05 -0.01 -0.04 2.28 2.10 1o0pA2 PRO 420 HB3 -0.04 -0.01 -0.37 -0.04 2.02 1.56 1o0pA2 PRO 420 HG2 -0.09 0.00 0.00 -0.04 2.03 1.90 1o0pA2 PRO 420 HG3 -0.08 0.23 0.12 -0.04 2.03 2.26 1o0pA2 PRO 420 HD2 -0.22 0.28 0.10 -0.04 3.68 3.81 1o0pA2 PRO 420 HD3 -0.26 0.01 -0.16 -0.04 3.65 3.19 1o0pA2 VAL 421 H -0.01 -0.02 0.33 -0.55 8.24 7.98 1o0pA2 VAL 421 HA -0.04 0.19 0.60 -0.75 4.13 4.13 1o0pA2 VAL 421 HB 0.00 -0.04 0.27 -0.04 2.12 2.32 1o0pA2 VAL 421 HG13 -0.00 0.03 -0.03 -0.04 0.97 0.93 1o0pA2 VAL 421 HG23 0.01 0.02 0.15 -0.04 0.95 1.09 1o0pA2 ASP 422 H -0.04 0.37 0.31 -0.55 8.40 8.49 1o0pA2 ASP 422 HA -0.03 0.06 0.34 -0.75 4.63 4.25 1o0pA2 ASP 422 HB2 -0.01 -0.06 -0.37 -0.04 2.71 2.23 1o0pA2 ASP 422 HB3 -0.01 0.06 0.17 -0.04 2.70 2.88 1o0pA2 GLY 423 H -0.04 0.02 -1.10 -0.55 8.43 6.77 1o0pA2 GLY 423 HA2 -0.03 -0.01 0.04 -0.51 4.01 3.50 1o0pA2 GLY 423 HA3 -0.02 0.21 0.67 -0.51 4.01 4.36 1o0pA2 VAL 424 H -0.02 -0.16 -0.42 -0.55 8.24 7.09 1o0pA2 VAL 424 HA 0.01 0.20 0.54 -0.75 4.13 4.12 1o0pA2 VAL 424 HB 0.01 -0.29 0.34 -0.04 2.12 2.14 1o0pA2 VAL 424 HG13 0.03 -0.00 -0.06 -0.04 0.97 0.90 1o0pA2 VAL 424 HG23 0.01 0.02 0.03 -0.04 0.95 0.96 1o0pA2 GLU 425 H 0.01 -0.20 0.17 -0.55 8.60 8.04 1o0pA2 GLU 425 HA 0.05 0.22 0.76 -0.75 4.29 4.57 1o0pA2 GLU 425 HB2 0.08 -0.06 0.19 -0.04 2.09 2.26 1o0pA2 GLU 425 HB3 0.16 0.04 0.05 -0.04 1.99 2.20 1o0pA2 GLU 425 HG2 0.07 0.05 -0.08 -0.04 2.34 2.34 1o0pA2 GLU 425 HG3 0.10 0.00 0.04 -0.04 2.34 2.45 1o0pA2 VAL 426 H 0.03 0.36 -0.01 -0.55 8.24 8.07 1o0pA2 VAL 426 HA 0.01 0.12 0.88 -0.75 4.13 4.39 1o0pA2 VAL 426 HB 0.01 0.07 0.20 -0.04 2.12 2.36 1o0pA2 VAL 426 HG13 -0.00 -0.05 0.05 -0.04 0.97 0.92 1o0pA2 VAL 426 HG23 -0.01 0.04 -0.37 -0.04 0.95 0.57 1o0pA2 PRO 427 HA 0.06 0.15 0.59 -0.51 4.44 4.73 1o0pA2 PRO 427 HB2 0.13 0.40 0.31 -0.04 2.28 3.08 1o0pA2 PRO 427 HB3 0.09 -0.02 0.10 -0.04 2.02 2.15 1o0pA2 PRO 427 HG2 0.30 0.10 0.03 -0.04 2.03 2.42 1o0pA2 PRO 427 HG3 0.17 -0.05 -0.03 -0.04 2.03 2.08 1o0pA2 PRO 427 HD2 0.13 0.06 -0.16 -0.04 3.68 3.66 1o0pA2 PRO 427 HD3 0.10 0.07 -1.00 -0.04 3.65 2.78 1o0pA2 GLY 428 H 0.05 0.03 -0.63 -0.55 8.43 7.34 1o0pA2 GLY 428 HA2 0.05 0.04 0.16 -0.51 4.01 3.76 1o0pA2 GLY 428 HA3 0.10 0.27 0.83 -0.51 4.01 4.69 1o0pA2 CYS 429 H 0.04 -0.12 -0.10 -0.55 8.50 7.78 1o0pA2 CYS 429 HA -0.01 -0.00 0.31 -0.75 4.58 4.13 1o0pA2 CYS 429 HB2 -0.06 0.08 0.11 -0.04 2.97 3.06 1o0pA2 CYS 429 HB3 -0.02 -0.01 0.14 -0.04 2.97 3.04 1o0pA2 GLY 430 H 0.01 -0.03 0.24 -0.55 8.43 8.11 1o0pA2 GLY 430 HA2 -0.04 -0.12 0.05 -0.51 4.01 3.40 1o0pA2 GLY 430 HA3 0.00 0.20 0.69 -0.51 4.01 4.40 1o0pA2 LYS 431 H 0.05 -0.03 0.17 -0.55 8.42 8.05 1o0pA2 LYS 431 HA 0.05 0.04 0.81 -0.75 4.32 4.46 1o0pA2 LYS 431 HB2 0.31 0.05 -0.11 -0.04 1.87 2.09 1o0pA2 LYS 431 HB3 0.17 -0.02 0.03 -0.04 1.79 1.93 1o0pA2 LYS 431 HG2 0.17 0.04 -0.24 -0.04 1.46 1.40 1o0pA2 LYS 431 HG3 0.43 -0.05 0.03 -0.04 1.46 1.83 1o0pA2 LYS 431 HD2 0.22 0.05 -0.02 -0.04 1.69 1.90 1o0pA2 LYS 431 HD3 0.41 -0.04 -0.08 -0.04 1.68 1.93 1o0pA2 LYS 431 HE2 0.13 -0.05 -0.06 -0.04 2.99 2.97 1o0pA2 LYS 431 HE3 0.10 0.02 -0.16 -0.04 2.99 2.92 1o0pA2 ILE 432 H 0.01 0.42 0.23 -0.55 8.25 8.35 1o0pA2 ILE 432 HA -0.10 0.22 0.93 -0.75 4.18 4.48 1o0pA2 ILE 432 HB -0.05 -0.00 0.02 -0.04 1.89 1.82 1o0pA2 ILE 432 HG12 -0.08 -0.04 -0.15 -0.04 1.49 1.18 1o0pA2 ILE 432 HG13 -0.08 -0.04 -0.07 -0.04 1.21 0.99 1o0pA2 ILE 432 HG23 -0.14 -0.00 -0.03 -0.04 0.93 0.71 1o0pA2 ILE 432 HD13 -0.11 0.04 -0.10 -0.04 0.88 0.66 1o0pA2 PHE 433 H -0.39 0.52 0.32 -0.55 8.34 8.24 1o0pA2 PHE 433 HA -0.05 -0.01 0.83 -0.75 4.62 4.63 1o0pA2 PHE 433 HB2 -0.03 0.03 -0.03 -0.04 3.15 3.08 1o0pA2 PHE 433 HB3 -0.27 0.04 -0.16 -0.04 3.06 2.63 1o0pA2 PHE 433 HD2 -0.31 0.02 -0.28 -0.04 7.28 6.67 1o0pA2 PHE 433 HE2 0.10 0.01 -0.11 -0.04 7.38 7.33 1o0pA2 PHE 433 HZ 0.13 0.04 -0.09 -0.04 7.32 7.37 1o0pA2 VAL 434 H 0.11 0.59 0.38 -0.55 8.24 8.77 1o0pA2 VAL 434 HA -0.00 0.13 1.15 -0.75 4.13 4.65 1o0pA2 VAL 434 HB 0.03 0.24 0.13 -0.04 2.12 2.48 1o0pA2 VAL 434 HG13 0.02 -0.02 -0.14 -0.04 0.97 0.80 1o0pA2 VAL 434 HG23 0.25 -0.02 -0.13 -0.04 0.95 1.01 1o0pA2 GLU 435 H -0.01 0.59 0.21 -0.55 8.60 8.84 1o0pA2 GLU 435 HA -0.25 0.04 0.85 -0.75 4.29 4.18 1o0pA2 GLU 435 HB2 -0.18 0.03 -0.00 -0.04 2.09 1.90 1o0pA2 GLU 435 HB3 -0.03 -0.11 0.16 -0.04 1.99 1.97 1o0pA2 GLU 435 HG2 -0.10 0.16 -0.10 -0.04 2.34 2.26 1o0pA2 GLU 435 HG3 -0.59 -0.04 -0.02 -0.04 2.34 1.64 1o0pA2 PHE 436 H 0.13 0.12 0.27 -0.55 8.34 8.30 1o0pA2 PHE 436 HA -0.01 0.09 0.85 -0.75 4.62 4.80 1o0pA2 PHE 436 HB2 0.01 -0.03 0.28 -0.04 3.15 3.37 1o0pA2 PHE 436 HB3 0.03 0.03 -0.00 -0.04 3.06 3.08 1o0pA2 PHE 436 HD2 0.03 -0.01 -0.00 -0.04 7.28 7.25 1o0pA2 PHE 436 HE2 0.06 -0.06 -0.26 -0.04 7.38 7.08 1o0pA2 PHE 436 HZ 0.12 0.13 -0.16 -0.04 7.32 7.36 1o0pA2 THR 437 H -0.06 0.33 0.36 -0.55 8.28 8.36 1o0pA2 THR 437 HA 0.05 0.19 0.82 -0.75 4.39 4.69 1o0pA2 THR 437 HB 0.01 0.01 0.08 -0.04 4.32 4.38 1o0pA2 THR 437 HG23 -0.07 -0.03 -0.09 -0.04 1.22 0.99 1o0pA2 SER 438 H 0.27 0.11 0.23 -0.55 8.46 8.52 1o0pA2 SER 438 HA 0.13 0.27 0.99 -0.75 4.49 5.12 1o0pA2 SER 438 HB2 0.12 0.08 0.02 -0.04 3.95 4.13 1o0pA2 SER 438 HB3 0.21 -0.22 0.11 -0.04 3.93 3.99 1o0pA2 VAL 439 H 0.13 0.29 0.15 -0.55 8.24 8.27 1o0pA2 VAL 439 HA 0.06 0.12 0.38 -0.75 4.13 3.94 1o0pA2 VAL 439 HB 0.04 0.04 0.03 -0.04 2.12 2.20 1o0pA2 VAL 439 HG13 -0.13 0.01 -0.09 -0.04 0.97 0.71 1o0pA2 VAL 439 HG23 -0.01 -0.02 -0.23 -0.04 0.95 0.65 1o0pA2 PHE 440 H 0.28 0.06 -0.26 -0.55 8.34 7.87 1o0pA2 PHE 440 HA 0.02 0.14 0.43 -0.75 4.62 4.46 1o0pA2 PHE 440 HB2 0.05 -0.04 0.13 -0.04 3.15 3.25 1o0pA2 PHE 440 HB3 0.06 0.10 0.01 -0.04 3.06 3.18 1o0pA2 PHE 440 HD2 0.03 -0.01 -0.01 -0.04 7.28 7.24 1o0pA2 PHE 440 HE2 0.01 0.03 0.00 -0.04 7.38 7.38 1o0pA2 PHE 440 HZ 0.01 0.03 0.00 -0.04 7.32 7.32 1o0pA2 ASP 441 H 0.30 0.08 -0.08 -0.55 8.40 8.15 1o0pA2 ASP 441 HA 0.20 0.18 0.47 -0.75 4.63 4.73 1o0pA2 ASP 441 HB2 0.51 -0.07 0.05 -0.04 2.71 3.17 1o0pA2 ASP 441 HB3 0.39 0.20 -0.22 -0.04 2.70 3.03 1o0pA2 CYS 442 H 0.06 0.14 -0.55 -0.55 8.50 7.60 1o0pA2 CYS 442 HA -1.47 0.07 0.38 -0.75 4.58 2.81 1o0pA2 CYS 442 HB2 -0.16 0.21 0.12 -0.04 2.97 3.10 1o0pA2 CYS 442 HB3 -0.01 0.05 -0.01 -0.04 2.97 2.95 1o0pA2 GLN 443 H -0.06 0.44 -0.31 -0.55 8.47 7.99 1o0pA2 GLN 443 HA -0.05 0.03 0.48 -0.75 4.36 4.06 1o0pA2 GLN 443 HB2 -0.05 0.09 0.16 -0.04 2.15 2.31 1o0pA2 GLN 443 HB3 -0.13 0.09 0.14 -0.04 2.02 2.08 1o0pA2 GLN 443 HG2 -0.06 -0.00 -0.08 -0.04 2.40 2.22 1o0pA2 GLN 443 HG3 0.04 -0.06 0.02 -0.04 2.39 2.34 1o0pA2 GLN 443 HE21 -0.10 0.01 -0.02 -0.04 6.97 6.82 1o0pA2 GLN 443 HE22 -0.05 -0.02 -0.02 -0.04 7.69 7.56 1o0pA2 LYS 444 H -0.06 0.42 -0.03 -0.55 8.42 8.19 1o0pA2 LYS 444 HA -0.09 0.04 0.38 -0.75 4.32 3.90 1o0pA2 LYS 444 HB2 0.03 0.04 0.15 -0.04 1.87 2.05 1o0pA2 LYS 444 HB3 0.06 0.10 0.01 -0.04 1.79 1.92 1o0pA2 LYS 444 HG2 0.03 0.03 0.10 -0.04 1.46 1.58 1o0pA2 LYS 444 HG3 -0.00 -0.04 0.07 -0.04 1.46 1.45 1o0pA2 LYS 444 HD2 0.11 0.04 0.03 -0.04 1.69 1.84 1o0pA2 LYS 444 HD3 0.07 0.00 0.03 -0.04 1.68 1.74 1o0pA2 LYS 444 HE2 0.05 -0.00 0.02 -0.04 2.99 3.02 1o0pA2 LYS 444 HE3 0.12 -0.02 0.00 -0.04 2.99 3.05 1o0pA2 ALA 445 H -0.21 0.10 -0.93 -0.55 8.40 6.82 1o0pA2 ALA 445 HA -1.11 0.14 0.54 -0.75 4.34 3.16 1o0pA2 ALA 445 HB3 -0.11 0.01 0.05 -0.04 1.41 1.32 1o0pA2 MET 446 H -0.36 0.45 0.05 -0.55 8.47 8.06 1o0pA2 MET 446 HA -0.21 0.04 0.30 -0.75 4.52 3.89 1o0pA2 MET 446 HB2 -0.26 -0.04 -0.04 -0.04 2.15 1.76 1o0pA2 MET 446 HB3 -0.40 0.00 0.08 -0.04 2.03 1.67 1o0pA2 MET 446 HG2 -0.63 0.02 0.04 -0.04 2.63 2.03 1o0pA2 MET 446 HG3 -0.27 0.04 0.12 -0.04 2.56 2.41 1o0pA2 MET 446 HE3 -0.42 -0.02 -0.29 -0.04 2.10 1.33 1o0pA2 GLN 447 H -0.22 0.39 -0.43 -0.55 8.47 7.67 1o0pA2 GLN 447 HA -0.10 0.01 0.40 -0.75 4.36 3.91 1o0pA2 GLN 447 HB2 -0.12 0.27 0.11 -0.04 2.15 2.38 1o0pA2 GLN 447 HB3 -0.11 0.06 -0.03 -0.04 2.02 1.89 1o0pA2 GLN 447 HG2 -0.05 -0.01 -0.05 -0.04 2.40 2.25 1o0pA2 GLN 447 HG3 -0.06 -0.01 0.06 -0.04 2.39 2.34 1o0pA2 GLN 447 HE21 -0.04 0.01 0.01 -0.04 6.97 6.91 1o0pA2 GLN 447 HE22 -0.03 -0.04 -0.02 -0.04 7.69 7.56 1o0pA2 GLY 448 H -0.26 0.33 -0.35 -0.55 8.43 7.59 1o0pA2 GLY 448 HA2 -0.06 0.07 0.53 -0.51 4.01 4.04 1o0pA2 GLY 448 HA3 -0.15 0.05 0.33 -0.51 4.01 3.73 1o0pA2 LEU 449 H -0.16 0.19 -0.72 -0.55 8.37 7.13 1o0pA2 LEU 449 HA -0.00 0.16 0.76 -0.75 4.35 4.51 1o0pA2 LEU 449 HB2 -0.10 0.01 0.03 -0.04 1.64 1.54 1o0pA2 LEU 449 HB3 -0.01 -0.08 0.02 -0.04 1.64 1.53 1o0pA2 LEU 449 HG -0.23 0.27 -0.21 -0.04 1.64 1.43 1o0pA2 LEU 449 HD13 0.01 -0.06 -0.22 -0.04 0.93 0.62 1o0pA2 LEU 449 HD23 0.15 -0.00 -0.10 -0.04 0.89 0.89 1o0pA2 THR 450 H -0.07 0.27 -0.14 -0.55 8.28 7.79 1o0pA2 THR 450 HA -0.02 0.01 0.57 -0.75 4.39 4.19 1o0pA2 THR 450 HB -0.03 0.06 0.12 -0.04 4.32 4.43 1o0pA2 THR 450 HG23 -0.02 -0.04 0.10 -0.04 1.22 1.22 1o0pA2 GLY 451 H 0.00 0.26 0.24 -0.55 8.43 8.38 1o0pA2 GLY 451 HA2 0.01 -0.07 0.39 -0.51 4.01 3.82 1o0pA2 GLY 451 HA3 0.00 0.15 0.53 -0.51 4.01 4.18 1o0pA2 ARG 452 H 0.01 0.29 -0.80 -0.55 8.46 7.41 1o0pA2 ARG 452 HA 0.02 0.09 0.55 -0.75 4.34 4.25 1o0pA2 ARG 452 HB2 0.04 0.04 0.13 -0.04 1.90 2.07 1o0pA2 ARG 452 HB3 0.03 -0.01 0.00 -0.04 1.80 1.78 1o0pA2 ARG 452 HG2 0.01 0.01 -0.60 -0.04 1.67 1.05 1o0pA2 ARG 452 HG3 0.03 0.19 0.06 -0.04 1.67 1.90 1o0pA2 ARG 452 HD2 0.01 -0.05 -0.26 -0.04 3.22 2.87 1o0pA2 ARG 452 HD3 0.02 0.06 -0.06 -0.04 3.22 3.19 1o0pA2 LYS 453 H 0.02 0.35 -0.02 -0.55 8.42 8.22 1o0pA2 LYS 453 HA 0.07 0.06 0.26 -0.75 4.32 3.94 1o0pA2 LYS 453 HB2 0.02 0.07 -0.00 -0.04 1.87 1.92 1o0pA2 LYS 453 HB3 0.03 -0.08 -0.32 -0.04 1.79 1.38 1o0pA2 LYS 453 HG2 0.04 -0.17 -0.51 -0.04 1.46 0.78 1o0pA2 LYS 453 HG3 0.04 0.01 -0.55 -0.04 1.46 0.92 1o0pA2 LYS 453 HD2 0.02 0.08 -0.06 -0.04 1.69 1.69 1o0pA2 LYS 453 HD3 0.02 0.04 -0.11 -0.04 1.68 1.58 1o0pA2 LYS 453 HE2 0.02 -0.13 -0.16 -0.04 2.99 2.69 1o0pA2 LYS 453 HE3 0.01 0.03 -0.06 -0.04 2.99 2.94 1o0pA2 PHE 454 H 0.19 0.26 0.20 -0.55 8.34 8.43 1o0pA2 PHE 454 HA 0.01 0.15 0.42 -0.75 4.62 4.44 1o0pA2 PHE 454 HB2 0.01 0.07 0.17 -0.04 3.15 3.36 1o0pA2 PHE 454 HB3 0.01 -0.14 0.13 -0.04 3.06 3.01 1o0pA2 PHE 454 HD2 0.00 -0.04 -0.08 -0.04 7.28 7.13 1o0pA2 PHE 454 HE2 0.00 -0.05 -0.04 -0.04 7.38 7.25 1o0pA2 PHE 454 HZ -0.00 -0.06 -0.02 -0.04 7.32 7.20 1o0pA2 ALA 455 H 0.14 -0.19 -0.10 -0.55 8.40 7.70 1o0pA2 ALA 455 HA -0.10 0.24 0.60 -0.75 4.34 4.32 1o0pA2 ALA 455 HB3 -0.00 0.00 -0.09 -0.04 1.41 1.28 1o0pA2 ASN 456 H 0.09 -0.12 0.15 -0.55 8.53 8.11 1o0pA2 ASN 456 HA 0.02 0.17 0.44 -0.75 4.76 4.63 1o0pA2 ASN 456 HB2 0.02 -0.00 0.16 -0.04 2.88 3.02 1o0pA2 ASN 456 HB3 0.02 0.17 -0.05 -0.04 2.79 2.89 1o0pA2 ASN 456 HD21 0.03 0.09 -0.41 -0.04 7.03 6.70 1o0pA2 ASN 456 HD22 0.05 0.00 -0.14 -0.04 7.74 7.61 1o0pA2 ARG 457 H 0.08 -0.16 0.17 -0.55 8.46 8.00 1o0pA2 ARG 457 HA 0.03 0.19 0.92 -0.75 4.34 4.73 1o0pA2 ARG 457 HB2 0.05 0.18 0.00 -0.04 1.90 2.09 1o0pA2 ARG 457 HB3 0.03 0.04 0.10 -0.04 1.80 1.93 1o0pA2 ARG 457 HG2 0.04 0.07 -0.09 -0.04 1.67 1.65 1o0pA2 ARG 457 HG3 0.06 -0.07 -0.50 -0.04 1.67 1.12 1o0pA2 ARG 457 HD2 0.15 -0.07 -0.04 -0.04 3.22 3.21 1o0pA2 ARG 457 HD3 0.14 -0.05 0.09 -0.04 3.22 3.36 1o0pA2 VAL 458 H 0.03 0.12 0.14 -0.55 8.24 7.97 1o0pA2 VAL 458 HA 0.03 0.01 0.35 -0.75 4.13 3.76 1o0pA2 VAL 458 HB 0.02 -0.02 0.15 -0.04 2.12 2.22 1o0pA2 VAL 458 HG13 0.01 0.01 -0.25 -0.04 0.97 0.70 1o0pA2 VAL 458 HG23 0.01 0.01 0.05 -0.04 0.95 0.98 1o0pA2 VAL 459 H 0.03 0.05 0.09 -0.55 8.24 7.86 1o0pA2 VAL 459 HA 0.03 0.41 0.92 -0.75 4.13 4.73 1o0pA2 VAL 459 HB 0.03 -0.11 0.06 -0.04 2.12 2.06 1o0pA2 VAL 459 HG13 0.03 0.04 -0.17 -0.04 0.97 0.82 1o0pA2 VAL 459 HG23 0.09 0.04 -0.11 -0.04 0.95 0.93 1o0pA2 VAL 460 H 0.01 0.43 0.06 -0.55 8.24 8.19 1o0pA2 VAL 460 HA 0.00 0.11 0.79 -0.75 4.13 4.28 1o0pA2 VAL 460 HB 0.02 -0.08 -0.07 -0.04 2.12 1.95 1o0pA2 VAL 460 HG13 0.02 -0.01 -0.13 -0.04 0.97 0.82 1o0pA2 VAL 460 HG23 0.01 0.00 -0.14 -0.04 0.95 0.78 1o0pA2 THR 461 H -0.02 0.22 0.11 -0.55 8.28 8.05 1o0pA2 THR 461 HA -0.03 0.04 0.81 -0.75 4.39 4.45 1o0pA2 THR 461 HB -0.12 -0.02 -0.00 -0.04 4.32 4.14 1o0pA2 THR 461 HG23 -0.04 0.01 -0.21 -0.04 1.22 0.94 1o0pA2 LYS 462 H -0.04 0.50 0.37 -0.55 8.42 8.70 1o0pA2 LYS 462 HA -0.02 0.14 0.85 -0.75 4.32 4.54 1o0pA2 LYS 462 HB2 0.05 0.11 0.09 -0.04 1.87 2.07 1o0pA2 LYS 462 HB3 0.07 -0.04 0.21 -0.04 1.79 1.98 1o0pA2 LYS 462 HG2 0.02 0.03 -0.49 -0.04 1.46 0.98 1o0pA2 LYS 462 HG3 0.04 -0.01 -0.06 -0.04 1.46 1.39 1o0pA2 LYS 462 HD2 0.04 -0.02 0.17 -0.04 1.69 1.84 1o0pA2 LYS 462 HD3 0.03 0.01 0.01 -0.04 1.68 1.69 1o0pA2 LYS 462 HE2 0.05 0.01 0.02 -0.04 2.99 3.03 1o0pA2 LYS 462 HE3 0.08 -0.05 0.09 -0.04 2.99 3.07 1o0pA2 TYR 463 H 0.13 0.15 0.22 -0.55 8.29 8.24 1o0pA2 TYR 463 HA -0.03 0.13 1.07 -0.75 4.56 4.98 1o0pA2 TYR 463 HB2 -0.02 -0.12 0.10 -0.04 3.06 2.98 1o0pA2 TYR 463 HB3 -0.04 0.12 0.06 -0.04 2.98 3.08 1o0pA2 TYR 463 HD2 -0.09 0.07 0.06 -0.04 7.15 7.15 1o0pA2 TYR 463 HE2 -0.16 0.00 -0.15 -0.04 6.85 6.51 1o0pA2 CYS 464 H 0.31 0.61 0.39 -0.55 8.50 9.27 1o0pA2 CYS 464 HA 0.15 0.12 0.66 -0.75 4.58 4.75 1o0pA2 CYS 464 HB2 0.17 0.11 -0.29 -0.04 2.97 2.92 1o0pA2 CYS 464 HB3 0.13 -0.04 -0.40 -0.04 2.97 2.61 1o0pA2 ASP 465 H 0.12 0.16 0.13 -0.55 8.40 8.26 1o0pA2 ASP 465 HA 0.07 0.18 0.81 -0.75 4.63 4.94 1o0pA2 ASP 465 HB2 0.10 -0.21 0.07 -0.04 2.71 2.63 1o0pA2 ASP 465 HB3 0.10 0.12 0.12 -0.04 2.70 2.99 1o0pA2 PRO 466 HA 0.22 0.09 0.32 -0.51 4.44 4.56 1o0pA2 PRO 466 HB2 0.22 0.09 -0.04 -0.04 2.28 2.51 1o0pA2 PRO 466 HB3 0.13 0.08 0.09 -0.04 2.02 2.28 1o0pA2 PRO 466 HG2 0.10 0.03 0.06 -0.04 2.03 2.18 1o0pA2 PRO 466 HG3 0.08 0.14 0.05 -0.04 2.03 2.26 1o0pA2 PRO 466 HD2 0.07 0.11 0.23 -0.04 3.68 4.05 1o0pA2 PRO 466 HD3 0.05 0.09 0.17 -0.04 3.65 3.91 1o0pA2 ASP 467 H 0.13 0.05 -0.42 -0.55 8.40 7.62 1o0pA2 ASP 467 HA 0.13 0.16 0.40 -0.75 4.63 4.57 1o0pA2 ASP 467 HB2 0.08 -0.09 0.10 -0.04 2.71 2.76 1o0pA2 ASP 467 HB3 0.05 0.09 -0.02 -0.04 2.70 2.79 1o0pA2 SER 468 H 0.09 0.08 -0.02 -0.55 8.46 8.06 1o0pA2 SER 468 HA 0.03 0.11 0.34 -0.75 4.49 4.22 1o0pA2 SER 468 HB2 -0.00 0.04 0.00 -0.04 3.95 3.95 1o0pA2 SER 468 HB3 0.02 0.03 0.09 -0.04 3.93 4.04 1o0pA2 TYR 469 H 0.20 0.38 -0.39 -0.55 8.29 7.93 1o0pA2 TYR 469 HA -0.05 0.00 0.29 -0.75 4.56 4.05 1o0pA2 TYR 469 HB2 0.04 -0.05 -0.13 -0.04 3.06 2.87 1o0pA2 TYR 469 HB3 0.04 -0.00 -0.00 -0.04 2.98 2.98 1o0pA2 TYR 469 HD2 -0.01 0.03 -0.10 -0.04 7.15 7.03 1o0pA2 TYR 469 HE2 -0.01 0.02 -0.15 -0.04 6.85 6.67 1o0pA2 HIS 470 H 0.18 0.48 -0.21 -0.55 8.41 8.32 1o0pA2 HIS 470 HA -0.41 0.01 0.36 -0.75 4.63 3.84 1o0pA2 HIS 470 HB2 0.03 0.23 0.25 -0.04 3.26 3.74 1o0pA2 HIS 470 HB3 -0.04 -0.03 -0.04 -0.04 3.20 3.05 1o0pA2 HIS 470 HD2 0.16 0.02 0.03 -0.04 6.97 7.14 1o0pA2 HIS 470 HE1 0.06 -0.01 -0.01 -0.04 7.75 7.74 1o0pA2 ARG 471 H 0.02 0.26 -0.50 -0.55 8.46 7.68 1o0pA2 ARG 471 HA -0.03 0.04 0.38 -0.75 4.34 3.97 1o0pA2 ARG 471 HB2 -0.02 0.08 0.06 -0.04 1.90 1.97 1o0pA2 ARG 471 HB3 -0.03 -0.03 0.01 -0.04 1.80 1.71 1o0pA2 ARG 471 HG2 0.02 -0.00 -0.05 -0.04 1.67 1.60 1o0pA2 ARG 471 HG3 0.02 -0.09 -0.12 -0.04 1.67 1.44 1o0pA2 ARG 471 HD2 -0.01 -0.02 -0.05 -0.04 3.22 3.10 1o0pA2 ARG 471 HD3 -0.01 0.02 -0.04 -0.04 3.22 3.15 1o0pA2 ARG 472 H -0.12 0.35 -0.48 -0.55 8.46 7.66 1o0pA2 ARG 472 HA -0.07 -0.06 0.30 -0.75 4.34 3.76 1o0pA2 ARG 472 HB2 -0.19 0.17 -0.14 -0.04 1.90 1.70 1o0pA2 ARG 472 HB3 -0.27 0.10 0.13 -0.04 1.80 1.71 1o0pA2 ARG 472 HG2 -0.26 0.16 -0.01 -0.04 1.67 1.52 1o0pA2 ARG 472 HG3 -0.23 0.08 -0.17 -0.04 1.67 1.31 1o0pA2 ARG 472 HD2 -0.64 0.05 -0.02 -0.04 3.22 2.56 1o0pA2 ARG 472 HD3 -0.20 -0.08 -0.05 -0.04 3.22 2.85 1o0pA2 ASP 473 H -0.04 0.19 -0.12 -0.55 8.40 7.88 1o0pA2 ASP 473 HA -0.06 0.12 0.22 -0.75 4.63 4.16 1o0pA2 ASP 473 HB2 -0.11 -0.03 0.02 -0.04 2.71 2.55 1o0pA2 ASP 473 HB3 -0.30 -0.02 -0.10 -0.04 2.70 2.24 1o0pA2 PHE 474 H 0.24 -0.07 -0.59 -0.55 8.34 7.36 1o0pA2 PHE 474 HA 0.10 0.10 0.35 -0.75 4.62 4.42 1o0pA2 PHE 474 HB2 0.41 -0.07 0.00 -0.04 3.15 3.45 1o0pA2 PHE 474 HB3 0.41 0.01 -0.10 -0.04 3.06 3.33 1o0pA2 PHE 474 HD2 -0.14 0.00 -0.08 -0.04 7.28 7.02 1o0pA2 PHE 474 HE2 -0.17 -0.04 -0.15 -0.04 7.38 6.98 1o0pA2 PHE 474 HZ -0.05 -0.03 -0.15 -0.04 7.32 7.05 1o0pA2 TRP 475 H 0.56 0.14 -0.16 -0.55 7.97 7.96 1o0pA2 TRP 475 HA 0.09 0.26 0.54 -0.75 4.62 4.75 1o0pA2 TRP 475 HB2 0.08 0.01 -0.03 -0.04 3.23 3.24 1o0pA2 TRP 475 HB3 0.15 -0.06 -0.29 -0.04 3.23 2.99 1o0pA2 TRP 475 HD1 0.04 0.01 0.01 -0.04 7.22 7.23 1o0pA2 TRP 475 HE1 0.04 0.03 0.01 -0.04 10.20 10.23 1o0pA2 TRP 475 HE3 0.32 -0.04 -0.15 -0.04 7.59 7.68 1o0pA2 TRP 475 HZ2 0.04 0.01 -0.02 -0.04 7.44 7.43 1o0pA2 TRP 475 HZ3 0.01 0.02 -0.34 -0.04 7.13 6.78 1o0pA2 TRP 475 HH2 -0.04 -0.10 -0.03 -0.04 7.19 6.98