============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 88 0.840 -2.911 1.289 240.195 -99.200 -91.000 TYR 99 0.840 4.823 -7.927 224.102 -99.200 -91.000 TRP 106 1.040 1.269 -6.215 229.064 -99.200 -91.000 TRP6 106 1.020 0.952 -3.952 228.376 -99.200 -91.000 PHE 112 1.000 -3.726 -6.210 217.167 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aa0A1 VAL 371 HA 0.00 -0.03 0.22 -0.75 4.13 3.56 1aa0A1 VAL 371 HB 0.00 -0.01 0.03 -0.04 2.12 2.10 1aa0A1 VAL 371 HG13 0.00 0.02 0.05 -0.04 0.97 1.00 1aa0A1 VAL 371 HG23 0.00 0.02 0.02 -0.04 0.95 0.95 1aa0A1 SER 372 H 0.00 0.31 0.12 -0.55 8.46 8.34 1aa0A1 SER 372 HA 0.00 0.04 0.25 -0.75 4.49 4.03 1aa0A1 SER 372 HB2 0.00 0.03 0.06 -0.04 3.95 4.00 1aa0A1 SER 372 HB3 0.00 0.03 0.12 -0.04 3.93 4.04 1aa0A1 GLY 373 H 0.00 0.16 -0.44 -0.55 8.43 7.60 1aa0A1 GLY 373 HA2 0.00 0.14 0.64 -0.51 4.01 4.28 1aa0A1 GLY 373 HA3 0.00 0.09 0.29 -0.51 4.01 3.88 1aa0A1 LEU 374 H 0.00 0.25 0.03 -0.55 8.37 8.11 1aa0A1 LEU 374 HA 0.00 0.07 0.59 -0.75 4.35 4.25 1aa0A1 LEU 374 HB2 0.00 0.13 0.15 -0.04 1.64 1.88 1aa0A1 LEU 374 HB3 0.00 0.02 0.03 -0.04 1.64 1.64 1aa0A1 LEU 374 HG 0.00 -0.04 0.03 -0.04 1.64 1.59 1aa0A1 LEU 374 HD13 0.00 0.02 0.03 -0.04 0.93 0.93 1aa0A1 LEU 374 HD23 0.00 0.00 0.03 -0.04 0.89 0.88 1aa0A1 ASN 375 H 0.00 0.44 -0.18 -0.55 8.53 8.24 1aa0A1 ASN 375 HD21 0.00 0.01 -0.03 -0.04 7.03 6.97 1aa0A1 ASN 375 HD22 0.00 -0.01 0.03 -0.04 7.74 7.72 1aa0A1 ASN 375 HA 0.00 0.07 0.40 -0.75 4.76 4.47 1aa0A1 ASN 375 HB2 0.00 -0.01 0.01 -0.04 2.88 2.85 1aa0A1 ASN 375 HB3 0.00 0.03 -0.11 -0.04 2.79 2.67 1aa0A1 ASN 376 H 0.00 0.18 -0.52 -0.55 8.53 7.65 1aa0A1 ASN 376 HD21 0.00 -0.01 -0.01 -0.04 7.03 6.97 1aa0A1 ASN 376 HD22 0.00 -0.01 0.05 -0.04 7.74 7.74 1aa0A1 ASN 376 HA 0.00 0.04 0.40 -0.75 4.76 4.45 1aa0A1 ASN 376 HB2 0.00 0.14 0.24 -0.04 2.88 3.23 1aa0A1 ASN 376 HB3 0.00 0.27 0.33 -0.04 2.79 3.35 1aa0A1 ALA 377 H 0.00 0.67 0.06 -0.55 8.40 8.58 1aa0A1 ALA 377 HA 0.00 0.01 0.29 -0.75 4.34 3.88 1aa0A1 ALA 377 HB3 0.00 0.01 0.13 -0.04 1.41 1.51 1aa0A1 VAL 378 H 0.00 0.56 -0.35 -0.55 8.24 7.90 1aa0A1 VAL 378 HA 0.00 -0.01 0.33 -0.75 4.13 3.69 1aa0A1 VAL 378 HB 0.00 0.15 0.20 -0.04 2.12 2.43 1aa0A1 VAL 378 HG13 0.00 -0.02 -0.13 -0.04 0.97 0.79 1aa0A1 VAL 378 HG23 0.00 -0.02 0.05 -0.04 0.95 0.95 1aa0A1 GLN 379 H 0.00 0.57 -0.16 -0.55 8.47 8.34 1aa0A1 GLN 379 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 1aa0A1 GLN 379 HE22 0.00 -0.00 -0.03 -0.04 7.69 7.61 1aa0A1 GLN 379 HA 0.00 -0.01 0.43 -0.75 4.36 4.02 1aa0A1 GLN 379 HB2 0.00 0.21 0.23 -0.04 2.15 2.54 1aa0A1 GLN 379 HB3 0.00 0.03 0.12 -0.04 2.02 2.13 1aa0A1 GLN 379 HG2 0.00 -0.07 0.08 -0.04 2.40 2.37 1aa0A1 GLN 379 HG3 0.00 -0.02 0.08 -0.04 2.39 2.41 1aa0A1 ASN 380 H 0.00 0.55 -0.24 -0.55 8.53 8.29 1aa0A1 ASN 380 HD21 0.00 -0.01 -0.02 -0.04 7.03 6.95 1aa0A1 ASN 380 HD22 0.00 -0.00 -0.01 -0.04 7.74 7.68 1aa0A1 ASN 380 HA 0.00 0.01 0.41 -0.75 4.76 4.42 1aa0A1 ASN 380 HB2 0.00 0.19 0.14 -0.04 2.88 3.17 1aa0A1 ASN 380 HB3 0.00 -0.04 -0.04 -0.04 2.79 2.67 1aa0A1 LEU 381 H 0.00 0.52 -0.13 -0.55 8.37 8.21 1aa0A1 LEU 381 HA 0.00 0.05 0.59 -0.75 4.35 4.23 1aa0A1 LEU 381 HB2 0.00 0.15 0.15 -0.04 1.64 1.90 1aa0A1 LEU 381 HB3 0.00 -0.05 0.08 -0.04 1.64 1.63 1aa0A1 LEU 381 HG 0.00 0.26 0.07 -0.04 1.64 1.93 1aa0A1 LEU 381 HD13 0.00 -0.02 -0.01 -0.04 0.93 0.87 1aa0A1 LEU 381 HD23 0.00 -0.02 -0.03 -0.04 0.89 0.80 1aa0A1 GLN 382 H 0.00 0.43 -0.21 -0.55 8.47 8.14 1aa0A1 GLN 382 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.89 1aa0A1 GLN 382 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 1aa0A1 GLN 382 HA 0.00 0.04 0.47 -0.75 4.36 4.12 1aa0A1 GLN 382 HB2 0.00 0.15 0.21 -0.04 2.15 2.47 1aa0A1 GLN 382 HB3 0.00 -0.04 0.03 -0.04 2.02 1.97 1aa0A1 GLN 382 HG2 0.00 -0.04 0.04 -0.04 2.40 2.35 1aa0A1 GLN 382 HG3 0.00 0.24 0.10 -0.04 2.39 2.69 1aa0A1 VAL 383 H 0.00 0.55 -0.02 -0.55 8.24 8.22 1aa0A1 VAL 383 HA 0.00 0.00 0.41 -0.75 4.13 3.79 1aa0A1 VAL 383 HB 0.00 0.15 0.20 -0.04 2.12 2.42 1aa0A1 VAL 383 HG13 0.00 0.02 -0.06 -0.04 0.97 0.88 1aa0A1 VAL 383 HG23 0.00 -0.02 0.05 -0.04 0.95 0.94 1aa0A1 GLU 384 H 0.00 0.25 -0.57 -0.55 8.60 7.73 1aa0A1 GLU 384 HA 0.00 -0.01 0.26 -0.75 4.29 3.78 1aa0A1 GLU 384 HB2 0.00 0.32 0.25 -0.04 2.09 2.62 1aa0A1 GLU 384 HB3 0.00 0.07 0.16 -0.04 1.99 2.18 1aa0A1 GLU 384 HG2 0.00 -0.03 -0.00 -0.04 2.34 2.27 1aa0A1 GLU 384 HG3 0.00 -0.07 0.07 -0.04 2.34 2.30 1aa0A1 ILE 385 H 0.00 0.64 0.07 -0.55 8.25 8.42 1aa0A1 ILE 385 HA 0.00 -0.05 0.67 -0.75 4.18 4.05 1aa0A1 ILE 385 HB 0.00 -0.08 0.14 -0.04 1.89 1.91 1aa0A1 ILE 385 HG12 0.00 0.07 0.28 -0.04 1.49 1.80 1aa0A1 ILE 385 HG13 0.00 0.29 -0.02 -0.04 1.21 1.45 1aa0A1 ILE 385 HG23 0.00 0.07 0.11 -0.04 0.93 1.06 1aa0A1 ILE 385 HD13 0.00 -0.04 0.04 -0.04 0.88 0.83 1aa0A1 GLY 386 H 0.00 0.45 -0.20 -0.55 8.43 8.14 1aa0A1 GLY 386 HA2 0.00 0.05 0.31 -0.51 4.01 3.86 1aa0A1 GLY 386 HA3 0.00 0.17 0.54 -0.51 4.01 4.21 1aa0A1 ASN 387 H 0.00 0.36 0.33 -0.55 8.53 8.67 1aa0A1 ASN 387 HD21 0.00 0.04 -0.01 -0.04 7.03 7.02 1aa0A1 ASN 387 HD22 0.00 0.01 -0.02 -0.04 7.74 7.70 1aa0A1 ASN 387 HA 0.00 0.23 0.77 -0.75 4.76 5.01 1aa0A1 ASN 387 HB2 0.00 -0.10 0.19 -0.04 2.88 2.92 1aa0A1 ASN 387 HB3 0.00 0.12 -0.04 -0.04 2.79 2.83 1aa0A1 ASN 388 H 0.00 0.18 0.13 -0.55 8.53 8.29 1aa0A1 ASN 388 HD21 0.00 0.03 0.03 -0.04 7.03 7.05 1aa0A1 ASN 388 HD22 0.00 -0.00 0.04 -0.04 7.74 7.73 1aa0A1 ASN 388 HA 0.00 0.16 0.18 -0.75 4.76 4.35 1aa0A1 ASN 388 HB2 0.00 -0.04 0.10 -0.04 2.88 2.89 1aa0A1 ASN 388 HB3 0.00 0.06 0.04 -0.04 2.79 2.84 1aa0A1 SER 389 H 0.00 -0.05 -0.38 -0.55 8.46 7.48 1aa0A1 SER 389 HA 0.00 0.25 0.85 -0.75 4.49 4.84 1aa0A1 SER 389 HB2 0.00 -0.04 0.00 -0.04 3.95 3.87 1aa0A1 SER 389 HB3 0.00 -0.01 -0.00 -0.04 3.93 3.88 1aa0A1 ALA 390 H 0.00 0.19 -0.10 -0.55 8.40 7.94 1aa0A1 ALA 390 HA 0.00 0.22 0.90 -0.75 4.34 4.71 1aa0A1 ALA 390 HB3 0.00 0.01 -0.05 -0.04 1.41 1.33 1aa0A1 GLY 391 H 0.00 0.14 0.18 -0.55 8.43 8.20 1aa0A1 GLY 391 HA2 0.00 0.09 0.35 -0.51 4.01 3.94 1aa0A1 GLY 391 HA3 0.00 0.24 0.45 -0.51 4.01 4.19 1aa0A1 ILE 392 H 0.00 0.56 0.23 -0.55 8.25 8.49 1aa0A1 ILE 392 HA 0.00 0.01 0.47 -0.75 4.18 3.91 1aa0A1 ILE 392 HB 0.00 0.07 0.29 -0.04 1.89 2.21 1aa0A1 ILE 392 HG12 0.00 -0.06 0.08 -0.04 1.49 1.47 1aa0A1 ILE 392 HG13 0.00 0.18 0.18 -0.04 1.21 1.53 1aa0A1 ILE 392 HG23 0.00 -0.01 -0.03 -0.04 0.93 0.84 1aa0A1 ILE 392 HD13 0.00 -0.01 0.02 -0.04 0.88 0.85 1aa0A1 LYS 393 H 0.00 0.83 0.07 -0.55 8.42 8.77 1aa0A1 LYS 393 HA 0.00 -0.02 0.33 -0.75 4.32 3.87 1aa0A1 LYS 393 HB2 0.00 0.07 -0.05 -0.04 1.87 1.85 1aa0A1 LYS 393 HB3 0.00 0.15 -0.30 -0.04 1.79 1.59 1aa0A1 LYS 393 HG2 0.00 -0.06 -0.29 -0.04 1.46 1.07 1aa0A1 LYS 393 HG3 0.00 -0.03 -0.04 -0.04 1.46 1.34 1aa0A1 LYS 393 HD2 0.00 -0.17 -0.14 -0.04 1.69 1.34 1aa0A1 LYS 393 HD3 0.00 -0.05 -0.07 -0.04 1.68 1.53 1aa0A1 LYS 393 HE2 0.00 -0.06 -0.04 -0.04 2.99 2.86 1aa0A1 LYS 393 HE3 0.00 0.09 -0.13 -0.04 2.99 2.91 1aa0A1 GLY 394 H 0.00 0.20 -0.80 -0.55 8.43 7.29 1aa0A1 GLY 394 HA2 0.00 0.22 0.27 -0.51 4.01 3.99 1aa0A1 GLY 394 HA3 0.00 -0.03 -0.21 -0.51 4.01 3.26 1aa0A1 GLN 395 H 0.00 0.46 -0.20 -0.55 8.47 8.19 1aa0A1 GLN 395 HE21 0.00 -0.02 -0.04 -0.04 6.97 6.87 1aa0A1 GLN 395 HE22 0.00 -0.00 0.01 -0.04 7.69 7.65 1aa0A1 GLN 395 HA 0.00 0.05 0.43 -0.75 4.36 4.08 1aa0A1 GLN 395 HB2 0.00 0.10 0.17 -0.04 2.15 2.38 1aa0A1 GLN 395 HB3 0.00 -0.04 0.02 -0.04 2.02 1.96 1aa0A1 GLN 395 HG2 0.00 -0.03 0.04 -0.04 2.40 2.36 1aa0A1 GLN 395 HG3 0.00 -0.01 0.01 -0.04 2.39 2.34 1aa0A1 VAL 396 H 0.00 0.53 -0.23 -0.55 8.24 7.99 1aa0A1 VAL 396 HA 0.00 0.04 0.47 -0.75 4.13 3.88 1aa0A1 VAL 396 HB 0.00 0.10 0.06 -0.04 2.12 2.24 1aa0A1 VAL 396 HG13 0.00 -0.02 -0.04 -0.04 0.97 0.88 1aa0A1 VAL 396 HG23 0.00 0.06 0.03 -0.04 0.95 1.01 1aa0A1 VAL 397 H 0.00 0.42 -0.27 -0.55 8.24 7.84 1aa0A1 VAL 397 HA 0.00 0.02 0.41 -0.75 4.13 3.81 1aa0A1 VAL 397 HB 0.00 0.23 0.24 -0.04 2.12 2.55 1aa0A1 VAL 397 HG13 0.00 -0.02 -0.09 -0.04 0.97 0.82 1aa0A1 VAL 397 HG23 0.00 0.02 0.09 -0.04 0.95 1.03 1aa0A1 ALA 398 H 0.00 0.45 -0.25 -0.55 8.40 8.06 1aa0A1 ALA 398 HA 0.00 0.03 0.45 -0.75 4.34 4.06 1aa0A1 ALA 398 HB3 0.00 0.06 0.12 -0.04 1.41 1.55 1aa0A1 LEU 399 H 0.00 0.37 -0.26 -0.55 8.37 7.93 1aa0A1 LEU 399 HA 0.00 -0.01 0.37 -0.75 4.35 3.95 1aa0A1 LEU 399 HB2 0.00 0.11 0.22 -0.04 1.64 1.92 1aa0A1 LEU 399 HB3 0.00 -0.06 0.06 -0.04 1.64 1.60 1aa0A1 LEU 399 HG 0.00 0.29 0.12 -0.04 1.64 2.01 1aa0A1 LEU 399 HD13 0.00 -0.02 -0.00 -0.04 0.93 0.86 1aa0A1 LEU 399 HD23 0.00 -0.03 0.02 -0.04 0.89 0.84 1aa0A1 ASN 400 H 0.00 0.58 -0.18 -0.55 8.53 8.38 1aa0A1 ASN 400 HD21 0.00 -0.01 0.01 -0.04 7.03 6.99 1aa0A1 ASN 400 HD22 0.00 -0.05 0.08 -0.04 7.74 7.74 1aa0A1 ASN 400 HA 0.00 0.01 0.50 -0.75 4.76 4.51 1aa0A1 ASN 400 HB2 0.00 0.13 0.13 -0.04 2.88 3.10 1aa0A1 ASN 400 HB3 0.00 -0.02 0.01 -0.04 2.79 2.74 1aa0A1 THR 401 H 0.00 0.41 -0.30 -0.55 8.28 7.85 1aa0A1 THR 401 HA 0.00 0.08 0.58 -0.75 4.39 4.29 1aa0A1 THR 401 HB 0.00 0.09 0.23 -0.04 4.32 4.60 1aa0A1 THR 401 HG23 0.00 -0.02 -0.08 -0.04 1.22 1.08 1aa0A1 LEU 402 H 0.00 0.56 -0.05 -0.55 8.37 8.33 1aa0A1 LEU 402 HA 0.00 0.06 0.35 -0.75 4.35 4.01 1aa0A1 LEU 402 HB2 0.00 0.06 0.12 -0.04 1.64 1.78 1aa0A1 LEU 402 HB3 0.00 0.10 0.14 -0.04 1.64 1.84 1aa0A1 LEU 402 HG 0.00 -0.05 -0.12 -0.04 1.64 1.43 1aa0A1 LEU 402 HD13 0.00 -0.00 0.03 -0.04 0.93 0.92 1aa0A1 LEU 402 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.83 1aa0A1 VAL 403 H 0.00 0.47 -0.10 -0.55 8.24 8.06 1aa0A1 VAL 403 HA 0.00 -0.12 0.53 -0.75 4.13 3.79 1aa0A1 VAL 403 HB 0.00 0.08 0.21 -0.04 2.12 2.37 1aa0A1 VAL 403 HG13 0.00 -0.01 -0.08 -0.04 0.97 0.84 1aa0A1 VAL 403 HG23 0.00 0.02 0.09 -0.04 0.95 1.01 1aa0A1 ASN 404 H 0.00 0.40 -0.15 -0.55 8.53 8.23 1aa0A1 ASN 404 HD21 0.00 -0.12 0.06 -0.04 7.03 6.93 1aa0A1 ASN 404 HD22 0.00 0.20 0.11 -0.04 7.74 8.01 1aa0A1 ASN 404 HA 0.00 -0.04 0.50 -0.75 4.76 4.47 1aa0A1 ASN 404 HB2 0.00 0.13 0.25 -0.04 2.88 3.22 1aa0A1 ASN 404 HB3 0.00 0.02 0.05 -0.04 2.79 2.82 1aa0A1 GLY 405 H 0.00 0.38 0.04 -0.55 8.43 8.30 1aa0A1 GLY 405 HA2 0.00 0.10 0.16 -0.51 4.01 3.76 1aa0A1 GLY 405 HA3 0.00 0.29 0.21 -0.51 4.01 3.99 1aa0A1 THR 406 H 0.00 0.25 0.24 -0.55 8.28 8.22 1aa0A1 THR 406 HA 0.00 0.11 0.65 -0.75 4.39 4.40 1aa0A1 THR 406 HB 0.00 -0.09 0.10 -0.04 4.32 4.29 1aa0A1 THR 406 HG23 0.00 -0.02 -0.05 -0.04 1.22 1.11 1aa0A1 ASN 407 H 0.00 0.65 0.14 -0.55 8.53 8.77 1aa0A1 ASN 407 HD21 0.00 0.06 -0.16 -0.04 7.03 6.88 1aa0A1 ASN 407 HD22 0.00 -0.08 -0.08 -0.04 7.74 7.54 1aa0A1 ASN 407 HA 0.00 0.17 0.67 -0.75 4.76 4.85 1aa0A1 ASN 407 HB2 0.00 0.06 -0.18 -0.04 2.88 2.72 1aa0A1 ASN 407 HB3 0.00 -0.14 0.06 -0.04 2.79 2.67 1aa0A1 PRO 408 HA 0.00 0.19 0.59 -0.51 4.44 4.71 1aa0A1 PRO 408 HB2 0.00 0.01 0.02 -0.04 2.28 2.27 1aa0A1 PRO 408 HB3 0.00 0.13 0.12 -0.04 2.02 2.22 1aa0A1 PRO 408 HG2 0.00 -0.04 0.07 -0.04 2.03 2.03 1aa0A1 PRO 408 HG3 0.00 0.07 0.04 -0.04 2.03 2.10 1aa0A1 PRO 408 HD2 0.00 0.09 0.14 -0.04 3.68 3.87 1aa0A1 PRO 408 HD3 0.00 0.24 -0.10 -0.04 3.65 3.76 1aa0A1 ASN 409 H 0.00 0.11 -0.24 -0.55 8.53 7.85 1aa0A1 ASN 409 HD21 0.00 -0.01 -0.06 -0.04 7.03 6.92 1aa0A1 ASN 409 HD22 0.00 0.00 0.00 -0.04 7.74 7.70 1aa0A1 ASN 409 HA 0.00 0.19 0.60 -0.75 4.76 4.80 1aa0A1 ASN 409 HB2 0.00 0.00 0.16 -0.04 2.88 3.00 1aa0A1 ASN 409 HB3 0.00 0.00 0.04 -0.04 2.79 2.79 1aa0A1 GLY 410 H 0.00 0.34 -1.00 -0.55 8.43 7.22 1aa0A1 GLY 410 HA2 0.00 0.04 0.52 -0.51 4.01 4.06 1aa0A1 GLY 410 HA3 0.00 0.03 0.17 -0.51 4.01 3.69 1aa0A1 SER 411 H 0.00 0.07 0.13 -0.55 8.46 8.11 1aa0A1 SER 411 HA 0.00 0.19 0.51 -0.75 4.49 4.44 1aa0A1 SER 411 HB2 0.00 0.02 0.03 -0.04 3.95 3.96 1aa0A1 SER 411 HB3 0.00 0.06 0.11 -0.04 3.93 4.06 1aa0A1 THR 412 H 0.00 0.00 0.05 -0.55 8.28 7.78 1aa0A1 THR 412 HA 0.00 0.18 0.47 -0.75 4.39 4.29 1aa0A1 THR 412 HB 0.00 -0.23 0.00 -0.04 4.32 4.05 1aa0A1 THR 412 HG23 0.00 -0.02 0.10 -0.04 1.22 1.26 1aa0A1 VAL 413 H 0.00 0.20 0.17 -0.55 8.24 8.06 1aa0A1 VAL 413 HA 0.00 0.20 0.40 -0.75 4.13 3.98 1aa0A1 VAL 413 HB 0.00 -0.06 0.15 -0.04 2.12 2.17 1aa0A1 VAL 413 HG13 0.00 0.03 -0.17 -0.04 0.97 0.79 1aa0A1 VAL 413 HG23 0.00 0.03 0.06 -0.04 0.95 1.00 1aa0A1 GLU 414 H 0.00 0.04 -0.11 -0.55 8.60 7.98 1aa0A1 GLU 414 HA 0.00 0.16 0.38 -0.75 4.29 4.08 1aa0A1 GLU 414 HB2 0.00 0.04 -0.19 -0.04 2.09 1.90 1aa0A1 GLU 414 HB3 0.00 0.06 0.04 -0.04 1.99 2.05 1aa0A1 GLU 414 HG2 0.00 -0.15 0.07 -0.04 2.34 2.22 1aa0A1 GLU 414 HG3 0.00 0.06 0.01 -0.04 2.34 2.37 1aa0A1 GLU 415 H 0.00 -0.03 -0.45 -0.55 8.60 7.57 1aa0A1 GLU 415 HA 0.00 0.01 0.55 -0.75 4.29 4.09 1aa0A1 GLU 415 HB2 0.00 0.07 0.02 -0.04 2.09 2.14 1aa0A1 GLU 415 HB3 0.00 0.17 -0.04 -0.04 1.99 2.08 1aa0A1 GLU 415 HG2 0.00 0.06 0.03 -0.04 2.34 2.38 1aa0A1 GLU 415 HG3 0.00 -0.07 0.04 -0.04 2.34 2.26 1aa0A1 ARG 416 H 0.00 0.45 -0.16 -0.55 8.46 8.20 1aa0A1 ARG 416 HA 0.00 0.07 0.52 -0.75 4.34 4.18 1aa0A1 ARG 416 HB2 0.00 0.01 0.09 -0.04 1.90 1.95 1aa0A1 ARG 416 HB3 0.00 -0.07 -0.04 -0.04 1.80 1.65 1aa0A1 ARG 416 HG2 0.00 0.19 0.16 -0.04 1.67 1.98 1aa0A1 ARG 416 HG3 0.00 -0.07 -0.06 -0.04 1.67 1.50 1aa0A1 ARG 416 HD2 0.00 -0.12 -0.08 -0.04 3.22 2.99 1aa0A1 ARG 416 HD3 0.00 0.02 0.00 -0.04 3.22 3.20 1aa0A1 GLY 417 H 0.00 0.27 -0.29 -0.55 8.43 7.87 1aa0A1 GLY 417 HA2 0.00 0.24 0.14 -0.51 4.01 3.88 1aa0A1 GLY 417 HA3 0.00 0.42 0.07 -0.51 4.01 3.99 1aa0A1 LEU 418 H 0.00 0.59 0.33 -0.55 8.37 8.74 1aa0A1 LEU 418 HA 0.00 -0.01 0.38 -0.75 4.35 3.97 1aa0A1 LEU 418 HB2 0.00 -0.01 0.22 -0.04 1.64 1.80 1aa0A1 LEU 418 HB3 0.00 -0.04 0.03 -0.04 1.64 1.59 1aa0A1 LEU 418 HG 0.00 0.05 -0.20 -0.04 1.64 1.44 1aa0A1 LEU 418 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 1aa0A1 LEU 418 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.79 1aa0A1 THR 419 H 0.00 0.50 0.08 -0.55 8.28 8.31 1aa0A1 THR 419 HA 0.00 -0.01 0.38 -0.75 4.39 4.00 1aa0A1 THR 419 HB 0.00 -0.02 -0.00 -0.04 4.32 4.26 1aa0A1 THR 419 HG23 0.00 -0.02 0.05 -0.04 1.22 1.22 1aa0A1 ASN 420 H 0.00 0.35 -0.22 -0.55 8.53 8.11 1aa0A1 ASN 420 HD21 0.00 -0.12 0.08 -0.04 7.03 6.95 1aa0A1 ASN 420 HD22 0.00 0.36 0.19 -0.04 7.74 8.25 1aa0A1 ASN 420 HA 0.00 -0.00 0.52 -0.75 4.76 4.52 1aa0A1 ASN 420 HB2 0.00 0.39 0.06 -0.04 2.88 3.29 1aa0A1 ASN 420 HB3 0.00 -0.04 0.05 -0.04 2.79 2.75 1aa0A1 SER 421 H 0.00 0.54 -0.27 -0.55 8.46 8.19 1aa0A1 SER 421 HA 0.00 0.03 0.47 -0.75 4.49 4.24 1aa0A1 SER 421 HB2 0.00 0.16 0.22 -0.04 3.95 4.29 1aa0A1 SER 421 HB3 0.00 -0.11 0.07 -0.04 3.93 3.85 1aa0A1 ILE 422 H 0.00 0.64 -0.06 -0.55 8.25 8.28 1aa0A1 ILE 422 HA 0.00 -0.02 0.34 -0.75 4.18 3.75 1aa0A1 ILE 422 HB 0.00 0.14 0.18 -0.04 1.89 2.18 1aa0A1 ILE 422 HG12 0.00 -0.06 0.04 -0.04 1.49 1.43 1aa0A1 ILE 422 HG13 0.00 0.13 0.08 -0.04 1.21 1.38 1aa0A1 ILE 422 HG23 0.00 -0.02 -0.08 -0.04 0.93 0.79 1aa0A1 ILE 422 HD13 0.00 -0.02 -0.03 -0.04 0.88 0.79 1aa0A1 LYS 423 H 0.00 0.53 -0.14 -0.55 8.42 8.26 1aa0A1 LYS 423 HA 0.00 -0.01 0.38 -0.75 4.32 3.94 1aa0A1 LYS 423 HB2 0.00 0.12 0.16 -0.04 1.87 2.12 1aa0A1 LYS 423 HB3 0.00 -0.06 0.08 -0.04 1.79 1.76 1aa0A1 LYS 423 HG2 0.00 -0.08 0.06 -0.04 1.46 1.40 1aa0A1 LYS 423 HG3 0.00 0.37 0.13 -0.04 1.46 1.91 1aa0A1 LYS 423 HD2 0.00 0.02 0.00 -0.04 1.69 1.67 1aa0A1 LYS 423 HD3 0.00 -0.04 0.02 -0.04 1.68 1.61 1aa0A1 LYS 423 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 1aa0A1 LYS 423 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.92 1aa0A1 ALA 424 H 0.00 0.50 -0.31 -0.55 8.40 8.05 1aa0A1 ALA 424 HA 0.00 -0.00 0.45 -0.75 4.34 4.03 1aa0A1 ALA 424 HB3 0.00 0.04 0.13 -0.04 1.41 1.54 1aa0A1 ASN 425 H 0.00 0.69 0.05 -0.55 8.53 8.73 1aa0A1 ASN 425 HD21 0.00 -0.05 -0.02 -0.04 7.03 6.92 1aa0A1 ASN 425 HD22 0.00 -0.02 -0.02 -0.04 7.74 7.67 1aa0A1 ASN 425 HA 0.00 -0.01 0.41 -0.75 4.76 4.40 1aa0A1 ASN 425 HB2 0.00 0.14 0.19 -0.04 2.88 3.17 1aa0A1 ASN 425 HB3 0.00 -0.05 0.06 -0.04 2.79 2.75 1aa0A1 GLU 426 H 0.00 0.51 -0.38 -0.55 8.60 8.18 1aa0A1 GLU 426 HA 0.00 -0.03 0.29 -0.75 4.29 3.79 1aa0A1 GLU 426 HB2 0.00 0.13 0.16 -0.04 2.09 2.33 1aa0A1 GLU 426 HB3 0.00 0.29 0.26 -0.04 1.99 2.50 1aa0A1 GLU 426 HG2 0.00 -0.04 -0.10 -0.04 2.34 2.16 1aa0A1 GLU 426 HG3 0.00 -0.06 0.04 -0.04 2.34 2.29 1aa0A1 THR 427 H 0.00 0.50 -0.04 -0.55 8.28 8.19 1aa0A1 THR 427 HA 0.00 0.00 0.31 -0.75 4.39 3.94 1aa0A1 THR 427 HB 0.00 -0.06 0.10 -0.04 4.32 4.32 1aa0A1 THR 427 HG23 0.00 0.08 0.11 -0.04 1.22 1.37 1aa0A1 ASN 428 H 0.00 0.63 -0.17 -0.55 8.53 8.45 1aa0A1 ASN 428 HD21 0.00 -0.02 -0.03 -0.04 7.03 6.94 1aa0A1 ASN 428 HD22 0.00 -0.03 -0.07 -0.04 7.74 7.60 1aa0A1 ASN 428 HA 0.00 0.00 0.52 -0.75 4.76 4.53 1aa0A1 ASN 428 HB2 0.00 0.11 0.18 -0.04 2.88 3.14 1aa0A1 ASN 428 HB3 0.00 -0.07 0.06 -0.04 2.79 2.74 1aa0A1 ILE 429 H 0.00 0.76 -0.06 -0.55 8.25 8.40 1aa0A1 ILE 429 HA 0.00 -0.02 0.36 -0.75 4.18 3.76 1aa0A1 ILE 429 HB 0.00 0.18 0.22 -0.04 1.89 2.26 1aa0A1 ILE 429 HG12 0.00 -0.07 0.04 -0.04 1.49 1.42 1aa0A1 ILE 429 HG13 0.00 0.17 0.11 -0.04 1.21 1.45 1aa0A1 ILE 429 HG23 0.00 -0.03 -0.10 -0.04 0.93 0.77 1aa0A1 ILE 429 HD13 0.00 -0.02 -0.05 -0.04 0.88 0.76 1aa0A1 ALA 430 H 0.00 0.57 -0.10 -0.55 8.40 8.32 1aa0A1 ALA 430 HA 0.00 -0.02 0.30 -0.75 4.34 3.87 1aa0A1 ALA 430 HB3 0.00 0.04 0.13 -0.04 1.41 1.54 1aa0A1 SER 431 H 0.00 0.55 -0.27 -0.55 8.46 8.19 1aa0A1 SER 431 HA 0.00 -0.01 0.44 -0.75 4.49 4.17 1aa0A1 SER 431 HB2 0.00 0.15 0.27 -0.04 3.95 4.32 1aa0A1 SER 431 HB3 0.00 -0.07 0.03 -0.04 3.93 3.85 1aa0A1 VAL 432 H 0.00 0.71 0.09 -0.55 8.24 8.50 1aa0A1 VAL 432 HA 0.00 -0.02 0.39 -0.75 4.13 3.74 1aa0A1 VAL 432 HB 0.00 0.03 0.16 -0.04 2.12 2.27 1aa0A1 VAL 432 HG13 0.00 0.07 0.05 -0.04 0.97 1.05 1aa0A1 VAL 432 HG23 0.00 -0.03 0.04 -0.04 0.95 0.93 1aa0A1 THR 433 H 0.00 0.56 -0.43 -0.55 8.28 7.87 1aa0A1 THR 433 HA 0.00 -0.01 0.37 -0.75 4.39 3.99 1aa0A1 THR 433 HB 0.00 0.28 0.15 -0.04 4.32 4.72 1aa0A1 THR 433 HG23 0.00 -0.03 -0.07 -0.04 1.22 1.08 1aa0A1 GLN 434 H 0.00 0.51 -0.06 -0.55 8.47 8.37 1aa0A1 GLN 434 HE21 0.00 -0.00 0.01 -0.04 6.97 6.94 1aa0A1 GLN 434 HE22 0.00 -0.02 0.01 -0.04 7.69 7.65 1aa0A1 GLN 434 HA 0.00 0.02 0.48 -0.75 4.36 4.11 1aa0A1 GLN 434 HB2 0.00 0.10 0.20 -0.04 2.15 2.41 1aa0A1 GLN 434 HB3 0.00 0.09 0.22 -0.04 2.02 2.29 1aa0A1 GLN 434 HG2 0.00 -0.05 -0.06 -0.04 2.40 2.26 1aa0A1 GLN 434 HG3 0.00 -0.03 0.08 -0.04 2.39 2.40 1aa0A1 GLU 435 H 0.00 0.54 -0.04 -0.55 8.60 8.55 1aa0A1 GLU 435 HA 0.00 0.01 0.44 -0.75 4.29 3.99 1aa0A1 GLU 435 HB2 0.00 0.16 0.14 -0.04 2.09 2.35 1aa0A1 GLU 435 HB3 0.00 -0.05 0.04 -0.04 1.99 1.94 1aa0A1 GLU 435 HG2 0.00 -0.04 0.05 -0.04 2.34 2.32 1aa0A1 GLU 435 HG3 0.00 0.06 0.08 -0.04 2.34 2.45 1aa0A1 VAL 436 H 0.00 0.56 -0.23 -0.55 8.24 8.01 1aa0A1 VAL 436 HA 0.00 -0.00 0.54 -0.75 4.13 3.91 1aa0A1 VAL 436 HB 0.00 0.14 0.16 -0.04 2.12 2.38 1aa0A1 VAL 436 HG13 0.00 -0.03 0.01 -0.04 0.97 0.92 1aa0A1 VAL 436 HG23 0.00 0.09 0.06 -0.04 0.95 1.06 1aa0A1 ASN 437 H 0.00 0.43 -0.26 -0.55 8.53 8.16 1aa0A1 ASN 437 HD21 0.00 -0.05 -0.02 -0.04 7.03 6.92 1aa0A1 ASN 437 HD22 0.00 -0.02 -0.01 -0.04 7.74 7.67 1aa0A1 ASN 437 HA 0.00 0.06 0.58 -0.75 4.76 4.65 1aa0A1 ASN 437 HB2 0.00 0.13 0.22 -0.04 2.88 3.20 1aa0A1 ASN 437 HB3 0.00 -0.06 0.02 -0.04 2.79 2.72 1aa0A1 THR 438 H 0.00 0.50 -0.06 -0.55 8.28 8.17 1aa0A1 THR 438 HA 0.00 0.05 0.51 -0.75 4.39 4.19 1aa0A1 THR 438 HB 0.00 0.09 0.19 -0.04 4.32 4.57 1aa0A1 THR 438 HG23 0.00 -0.02 -0.02 -0.04 1.22 1.14 1aa0A1 ALA 439 H 0.00 0.62 -0.05 -0.55 8.40 8.43 1aa0A1 ALA 439 HA 0.00 0.02 0.47 -0.75 4.34 4.08 1aa0A1 ALA 439 HB3 0.00 0.02 0.13 -0.04 1.41 1.52 1aa0A1 LYS 440 H 0.00 0.47 -0.27 -0.55 8.42 8.07 1aa0A1 LYS 440 HA 0.00 -0.01 0.30 -0.75 4.32 3.86 1aa0A1 LYS 440 HB2 0.00 0.14 0.18 -0.04 1.87 2.14 1aa0A1 LYS 440 HB3 0.00 -0.05 0.07 -0.04 1.79 1.76 1aa0A1 LYS 440 HG2 0.00 -0.09 0.08 -0.04 1.46 1.41 1aa0A1 LYS 440 HG3 0.00 0.42 0.20 -0.04 1.46 2.04 1aa0A1 LYS 440 HD2 0.00 -0.05 0.04 -0.04 1.69 1.64 1aa0A1 LYS 440 HD3 0.00 -0.03 0.03 -0.04 1.68 1.64 1aa0A1 LYS 440 HE2 0.00 0.02 -0.00 -0.04 2.99 2.96 1aa0A1 LYS 440 HE3 0.00 0.02 0.06 -0.04 2.99 3.02 1aa0A1 GLY 441 H 0.00 0.35 -0.52 -0.55 8.43 7.71 1aa0A1 GLY 441 HA2 0.00 0.02 0.39 -0.51 4.01 3.90 1aa0A1 GLY 441 HA3 0.00 0.10 0.32 -0.51 4.01 3.93 1aa0A1 ASN 442 H 0.00 0.54 -0.04 -0.55 8.53 8.48 1aa0A1 ASN 442 HD21 0.00 -0.04 -0.03 -0.04 7.03 6.92 1aa0A1 ASN 442 HD22 0.00 -0.03 -0.02 -0.04 7.74 7.65 1aa0A1 ASN 442 HA 0.00 0.01 0.46 -0.75 4.76 4.47 1aa0A1 ASN 442 HB2 0.00 0.15 0.27 -0.04 2.88 3.26 1aa0A1 ASN 442 HB3 0.00 -0.06 0.06 -0.04 2.79 2.75 1aa0A1 ILE 443 H 0.00 0.56 -0.25 -0.55 8.25 8.01 1aa0A1 ILE 443 HA 0.00 0.03 0.42 -0.75 4.18 3.87 1aa0A1 ILE 443 HB 0.00 -0.04 0.10 -0.04 1.89 1.90 1aa0A1 ILE 443 HG12 0.00 -0.03 0.03 -0.04 1.49 1.45 1aa0A1 ILE 443 HG13 0.00 0.20 0.06 -0.04 1.21 1.43 1aa0A1 ILE 443 HG23 0.00 0.11 -0.01 -0.04 0.93 0.99 1aa0A1 ILE 443 HD13 0.00 -0.03 -0.07 -0.04 0.88 0.74 1aa0A1 SER 444 H 0.00 0.45 -0.20 -0.55 8.46 8.16 1aa0A1 SER 444 HA 0.00 0.01 0.37 -0.75 4.49 4.13 1aa0A1 SER 444 HB2 0.00 0.16 0.22 -0.04 3.95 4.28 1aa0A1 SER 444 HB3 0.00 -0.05 0.02 -0.04 3.93 3.86 1aa0A1 SER 445 H 0.00 0.51 -0.18 -0.55 8.46 8.24 1aa0A1 SER 445 HA 0.00 0.05 0.56 -0.75 4.49 4.35 1aa0A1 SER 445 HB2 0.00 -0.05 0.11 -0.04 3.95 3.97 1aa0A1 SER 445 HB3 0.00 0.02 0.13 -0.04 3.93 4.04 1aa0A1 LEU 446 H 0.00 0.45 -0.26 -0.55 8.37 8.01 1aa0A1 LEU 446 HA 0.01 -0.00 0.37 -0.75 4.35 3.97 1aa0A1 LEU 446 HB2 0.00 0.12 0.25 -0.04 1.64 1.98 1aa0A1 LEU 446 HB3 0.01 -0.06 0.02 -0.04 1.64 1.57 1aa0A1 LEU 446 HG 0.00 0.14 0.06 -0.04 1.64 1.81 1aa0A1 LEU 446 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.82 1aa0A1 LEU 446 HD23 0.01 -0.02 0.02 -0.04 0.89 0.86 1aa0A1 GLN 447 H 0.00 0.61 -0.11 -0.55 8.47 8.42 1aa0A1 GLN 447 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.89 1aa0A1 GLN 447 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 1aa0A1 GLN 447 HA 0.00 0.01 0.45 -0.75 4.36 4.07 1aa0A1 GLN 447 HB2 0.00 0.10 0.13 -0.04 2.15 2.34 1aa0A1 GLN 447 HB3 0.00 -0.04 0.06 -0.04 2.02 2.00 1aa0A1 GLN 447 HG2 0.00 -0.06 0.04 -0.04 2.40 2.34 1aa0A1 GLN 447 HG3 0.00 0.37 0.14 -0.04 2.39 2.86 1aa0A1 GLY 448 H 0.00 0.40 -0.30 -0.55 8.43 7.98 1aa0A1 GLY 448 HA2 0.00 0.04 0.52 -0.51 4.01 4.06 1aa0A1 GLY 448 HA3 0.00 0.09 0.32 -0.51 4.01 3.91 1aa0A1 ASP 449 H 0.01 0.56 -0.07 -0.55 8.40 8.35 1aa0A1 ASP 449 HA 0.01 0.03 0.48 -0.75 4.63 4.40 1aa0A1 ASP 449 HB2 0.01 0.12 0.21 -0.04 2.71 3.01 1aa0A1 ASP 449 HB3 0.02 -0.05 0.03 -0.04 2.70 2.66 1aa0A1 VAL 450 H 0.01 0.62 -0.08 -0.55 8.24 8.24 1aa0A1 VAL 450 HA 0.02 0.03 0.49 -0.75 4.13 3.91 1aa0A1 VAL 450 HB 0.01 0.11 0.13 -0.04 2.12 2.33 1aa0A1 VAL 450 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.87 1aa0A1 VAL 450 HG23 0.01 0.04 0.05 -0.04 0.95 1.01 1aa0A1 GLN 451 H 0.01 0.42 -0.28 -0.55 8.47 8.07 1aa0A1 GLN 451 HE21 -0.00 -0.02 -0.00 -0.04 6.97 6.90 1aa0A1 GLN 451 HE22 -0.00 -0.02 0.00 -0.04 7.69 7.63 1aa0A1 GLN 451 HA -0.00 0.01 0.37 -0.75 4.36 3.99 1aa0A1 GLN 451 HB2 -0.00 0.18 0.26 -0.04 2.15 2.55 1aa0A1 GLN 451 HB3 -0.01 0.03 -0.02 -0.04 2.02 1.98 1aa0A1 GLN 451 HG2 -0.01 -0.03 0.01 -0.04 2.40 2.33 1aa0A1 GLN 451 HG3 -0.01 -0.04 0.07 -0.04 2.39 2.38 1aa0A1 ALA 452 H 0.00 0.51 -0.23 -0.55 8.40 8.14 1aa0A1 ALA 452 HA -0.02 0.03 0.37 -0.75 4.34 3.96 1aa0A1 ALA 452 HB3 0.00 0.04 0.12 -0.04 1.41 1.53 1aa0A1 LEU 453 H 0.02 0.52 -0.09 -0.55 8.37 8.28 1aa0A1 LEU 453 HA 0.06 0.01 0.42 -0.75 4.35 4.09 1aa0A1 LEU 453 HB2 0.06 0.07 0.18 -0.04 1.64 1.90 1aa0A1 LEU 453 HB3 0.13 -0.04 0.05 -0.04 1.64 1.74 1aa0A1 LEU 453 HG 0.07 0.05 0.08 -0.04 1.64 1.80 1aa0A1 LEU 453 HD13 0.05 -0.01 -0.03 -0.04 0.93 0.89 1aa0A1 LEU 453 HD23 0.21 -0.01 0.02 -0.04 0.89 1.07 1aa0A1 GLN 454 H 0.01 0.55 -0.27 -0.55 8.47 8.21 1aa0A1 GLN 454 HE21 0.00 -0.04 -0.02 -0.04 6.97 6.87 1aa0A1 GLN 454 HE22 0.01 -0.03 -0.01 -0.04 7.69 7.63 1aa0A1 GLN 454 HA 0.01 -0.00 0.44 -0.75 4.36 4.05 1aa0A1 GLN 454 HB2 -0.01 0.14 0.15 -0.04 2.15 2.39 1aa0A1 GLN 454 HB3 -0.01 -0.08 0.06 -0.04 2.02 1.96 1aa0A1 GLN 454 HG2 0.01 -0.09 0.04 -0.04 2.40 2.32 1aa0A1 GLN 454 HG3 0.01 0.40 0.13 -0.04 2.39 2.89 1aa0A1 GLU 455 H -0.04 0.48 -0.22 -0.55 8.60 8.26 1aa0A1 GLU 455 HA -0.06 0.06 0.63 -0.75 4.29 4.16 1aa0A1 GLU 455 HB2 -0.05 0.08 0.06 -0.04 2.09 2.14 1aa0A1 GLU 455 HB3 -0.05 -0.07 0.15 -0.04 1.99 1.98 1aa0A1 GLU 455 HG2 -0.03 0.20 0.05 -0.04 2.34 2.53 1aa0A1 GLU 455 HG3 -0.03 -0.08 0.00 -0.04 2.34 2.19 1aa0A1 ALA 456 H -0.18 0.30 -0.55 -0.55 8.40 7.42 1aa0A1 ALA 456 HA -0.23 0.09 0.63 -0.75 4.34 4.07 1aa0A1 ALA 456 HB3 -0.76 0.02 0.09 -0.04 1.41 0.72 1aa0A1 GLY 457 H -0.22 0.22 -0.19 -0.55 8.43 7.69 1aa0A1 GLY 457 HA2 -0.09 0.04 0.27 -0.51 4.01 3.73 1aa0A1 GLY 457 HA3 -0.12 0.09 0.47 -0.51 4.01 3.94 1aa0A1 TYR 458 H -0.20 0.03 -0.04 -0.55 8.29 7.53 1aa0A1 TYR 458 HA -0.00 0.05 0.34 -0.75 4.56 4.19 1aa0A1 TYR 458 HB2 0.01 -0.01 0.03 -0.04 3.06 3.04 1aa0A1 TYR 458 HB3 0.02 0.05 0.03 -0.04 2.98 3.03 1aa0A1 TYR 458 HD2 0.01 0.02 -0.01 -0.04 7.15 7.13 1aa0A1 TYR 458 HE2 0.00 -0.02 0.01 -0.04 6.85 6.80 1aa0A1 ILE 459 H 0.17 0.08 0.16 -0.55 8.25 8.11 1aa0A1 ILE 459 HA 0.04 0.26 0.94 -0.75 4.18 4.67 1aa0A1 ILE 459 HB -0.03 0.11 0.03 -0.04 1.89 1.96 1aa0A1 ILE 459 HG12 0.06 -0.02 0.08 -0.04 1.49 1.57 1aa0A1 ILE 459 HG13 0.14 -0.06 0.09 -0.04 1.21 1.33 1aa0A1 ILE 459 HG23 -0.11 0.02 -0.09 -0.04 0.93 0.72 1aa0A1 ILE 459 HD13 0.08 -0.00 -0.06 -0.04 0.88 0.85 1aa0A1 PRO 460 HA 0.11 0.06 0.68 -0.51 4.44 4.77 1aa0A1 PRO 460 HB2 0.09 0.03 0.04 -0.04 2.28 2.40 1aa0A1 PRO 460 HB3 0.08 0.01 0.05 -0.04 2.02 2.11 1aa0A1 PRO 460 HG2 0.18 0.09 -0.02 -0.04 2.03 2.24 1aa0A1 PRO 460 HG3 0.08 0.02 0.05 -0.04 2.03 2.13 1aa0A1 PRO 460 HD2 0.05 0.10 0.20 -0.04 3.68 4.00 1aa0A1 PRO 460 HD3 0.05 0.21 0.19 -0.04 3.65 4.06 1aa0A1 GLU 461 H 0.08 0.05 0.12 -0.55 8.60 8.29 1aa0A1 GLU 461 HA 0.03 -0.01 0.34 -0.75 4.29 3.89 1aa0A1 GLU 461 HB2 -0.00 -0.03 0.13 -0.04 2.09 2.15 1aa0A1 GLU 461 HB3 -0.02 -0.02 0.01 -0.04 1.99 1.92 1aa0A1 GLU 461 HG2 -0.06 -0.06 -0.01 -0.04 2.34 2.17 1aa0A1 GLU 461 HG3 -0.13 0.29 -0.13 -0.04 2.34 2.33 1aa0A1 ALA 462 H -0.42 0.04 0.14 -0.55 8.40 7.62 1aa0A1 ALA 462 HA -0.99 0.14 0.54 -0.75 4.34 3.28 1aa0A1 ALA 462 HB3 -1.91 -0.01 0.05 -0.04 1.41 -0.50 1aa0A1 PRO 463 HA -0.18 0.02 0.29 -0.51 4.44 4.06 1aa0A1 PRO 463 HB2 -0.34 -0.04 -0.03 -0.04 2.28 1.82 1aa0A1 PRO 463 HB3 -0.12 0.03 0.02 -0.04 2.02 1.91 1aa0A1 PRO 463 HG2 -0.34 0.04 0.05 -0.04 2.03 1.74 1aa0A1 PRO 463 HG3 -0.17 0.07 0.08 -0.04 2.03 1.97 1aa0A1 PRO 463 HD2 -1.32 0.05 0.12 -0.04 3.68 2.49 1aa0A1 PRO 463 HD3 -0.40 0.19 0.22 -0.04 3.65 3.61 1aa0A1 ARG 464 H -0.09 0.17 0.07 -0.55 8.46 8.06 1aa0A1 ARG 464 HA -0.06 0.15 0.87 -0.75 4.34 4.55 1aa0A1 ARG 464 HB2 -0.04 -0.01 0.24 -0.04 1.90 2.05 1aa0A1 ARG 464 HB3 -0.03 -0.02 0.12 -0.04 1.80 1.83 1aa0A1 ARG 464 HG2 -0.07 -0.00 0.03 -0.04 1.67 1.59 1aa0A1 ARG 464 HG3 -0.10 0.15 -0.09 -0.04 1.67 1.59 1aa0A1 ARG 464 HD2 -0.05 0.00 0.01 -0.04 3.22 3.14 1aa0A1 ARG 464 HD3 -0.04 -0.02 0.03 -0.04 3.22 3.15 1aa0A1 ASP 465 H 0.04 0.27 -0.07 -0.55 8.40 8.10 1aa0A1 ASP 465 HA 0.01 0.22 0.67 -0.75 4.63 4.77 1aa0A1 ASP 465 HB2 0.04 0.03 0.16 -0.04 2.71 2.91 1aa0A1 ASP 465 HB3 0.03 0.07 -0.14 -0.04 2.70 2.62 1aa0A1 GLY 466 H 0.02 0.13 0.03 -0.55 8.43 8.06 1aa0A1 GLY 466 HA2 0.00 0.03 0.30 -0.51 4.01 3.83 1aa0A1 GLY 466 HA3 0.00 0.12 0.44 -0.51 4.01 4.06 1aa0A1 GLN 467 H 0.07 -0.04 -0.45 -0.55 8.47 7.50 1aa0A1 GLN 467 HE21 0.03 -0.02 -0.02 -0.04 6.97 6.92 1aa0A1 GLN 467 HE22 0.05 0.09 -0.02 -0.04 7.69 7.77 1aa0A1 GLN 467 HA -0.06 0.19 0.91 -0.75 4.36 4.65 1aa0A1 GLN 467 HB2 -0.10 -0.01 -0.08 -0.04 2.15 1.92 1aa0A1 GLN 467 HB3 -0.24 -0.03 0.06 -0.04 2.02 1.77 1aa0A1 GLN 467 HG2 -0.05 0.03 -0.14 -0.04 2.40 2.21 1aa0A1 GLN 467 HG3 0.00 0.19 -0.24 -0.04 2.39 2.30 1aa0A1 ALA 468 H -0.13 0.11 0.19 -0.55 8.40 8.02 1aa0A1 ALA 468 HA -0.01 0.17 0.77 -0.75 4.34 4.51 1aa0A1 ALA 468 HB3 -0.03 0.01 0.11 -0.04 1.41 1.45 1aa0A1 TYR 469 H 0.09 0.24 0.20 -0.55 8.29 8.27 1aa0A1 TYR 469 HA 0.11 0.22 0.95 -0.75 4.56 5.09 1aa0A1 TYR 469 HB2 -0.32 -0.00 0.00 -0.04 3.06 2.70 1aa0A1 TYR 469 HB3 0.22 0.05 -0.05 -0.04 2.98 3.15 1aa0A1 TYR 469 HD2 0.01 0.04 -0.46 -0.04 7.15 6.70 1aa0A1 TYR 469 HE2 -0.00 -0.02 -0.16 -0.04 6.85 6.64 1aa0A1 VAL 470 H 0.41 0.67 0.32 -0.55 8.24 9.09 1aa0A1 VAL 470 HA 0.32 0.17 0.82 -0.75 4.13 4.69 1aa0A1 VAL 470 HB 0.03 -0.00 0.09 -0.04 2.12 2.19 1aa0A1 VAL 470 HG13 0.05 -0.01 -0.19 -0.04 0.97 0.78 1aa0A1 VAL 470 HG23 0.02 0.03 -0.23 -0.04 0.95 0.72 1aa0A1 ARG 471 H 0.10 0.15 0.14 -0.55 8.46 8.28 1aa0A1 ARG 471 HA -0.19 0.24 0.90 -0.75 4.34 4.54 1aa0A1 ARG 471 HB2 -0.09 -0.05 0.14 -0.04 1.90 1.86 1aa0A1 ARG 471 HB3 -0.16 -0.01 -0.03 -0.04 1.80 1.55 1aa0A1 ARG 471 HG2 -1.15 -0.01 -0.07 -0.04 1.67 0.40 1aa0A1 ARG 471 HG3 -0.38 -0.00 -0.03 -0.04 1.67 1.22 1aa0A1 ARG 471 HD2 -0.42 -0.03 -0.10 -0.04 3.22 2.63 1aa0A1 ARG 471 HD3 -0.39 -0.01 -0.11 -0.04 3.22 2.68 1aa0A1 LYS 472 H -0.08 0.60 0.16 -0.55 8.42 8.54 1aa0A1 LYS 472 HA -0.03 0.07 0.68 -0.75 4.32 4.28 1aa0A1 LYS 472 HB2 0.05 0.06 -0.19 -0.04 1.87 1.75 1aa0A1 LYS 472 HB3 0.10 -0.02 -0.08 -0.04 1.79 1.75 1aa0A1 LYS 472 HG2 0.05 0.02 -0.22 -0.04 1.46 1.28 1aa0A1 LYS 472 HG3 0.04 -0.02 0.03 -0.04 1.46 1.47 1aa0A1 LYS 472 HD2 0.20 0.02 -0.05 -0.04 1.69 1.81 1aa0A1 LYS 472 HD3 0.24 -0.02 -0.10 -0.04 1.68 1.76 1aa0A1 LYS 472 HE2 0.13 0.01 -0.04 -0.04 2.99 3.05 1aa0A1 LYS 472 HE3 0.08 -0.00 -0.07 -0.04 2.99 2.96 1aa0A1 ASP 473 H -0.03 0.14 0.10 -0.55 8.40 8.06 1aa0A1 ASP 473 HA -0.04 0.02 0.35 -0.75 4.63 4.21 1aa0A1 ASP 473 HB2 0.00 0.02 0.03 -0.04 2.71 2.73 1aa0A1 ASP 473 HB3 -0.01 0.04 0.13 -0.04 2.70 2.81 1aa0A1 GLY 474 H -0.10 0.06 -0.05 -0.55 8.43 7.80 1aa0A1 GLY 474 HA2 -0.13 0.01 0.39 -0.51 4.01 3.77 1aa0A1 GLY 474 HA3 -0.07 0.06 0.58 -0.51 4.01 4.07 1aa0A1 GLU 475 H -0.05 0.37 -0.32 -0.55 8.60 8.06 1aa0A1 GLU 475 HA -0.04 0.13 0.68 -0.75 4.29 4.30 1aa0A1 GLU 475 HB2 0.04 0.03 0.02 -0.04 2.09 2.14 1aa0A1 GLU 475 HB3 0.09 -0.03 0.10 -0.04 1.99 2.10 1aa0A1 GLU 475 HG2 0.02 -0.01 0.02 -0.04 2.34 2.33 1aa0A1 GLU 475 HG3 0.01 0.11 0.06 -0.04 2.34 2.48 1aa0A1 TRP 476 H 0.18 0.15 0.15 -0.55 7.97 7.90 1aa0A1 TRP 476 HE1 -0.04 0.48 -0.21 -0.04 10.20 10.39 1aa0A1 TRP 476 HA 0.08 0.22 0.80 -0.75 4.62 4.97 1aa0A1 TRP 476 HB2 -0.09 -0.03 0.20 -0.04 3.23 3.27 1aa0A1 TRP 476 HB3 -0.07 -0.04 0.01 -0.04 3.23 3.09 1aa0A1 TRP 476 HD1 -0.09 0.00 -0.00 -0.04 7.22 7.09 1aa0A1 TRP 476 HE3 0.11 0.10 -0.27 -0.04 7.59 7.49 1aa0A1 TRP 476 HZ2 -0.00 0.05 -0.13 -0.04 7.44 7.32 1aa0A1 TRP 476 HZ3 0.05 -0.05 -0.25 -0.04 7.13 6.84 1aa0A1 TRP 476 HH2 0.02 -0.02 -0.07 -0.04 7.19 7.07 1aa0A1 VAL 477 H 0.41 0.57 0.17 -0.55 8.24 8.84 1aa0A1 VAL 477 HA 0.31 0.20 1.01 -0.75 4.13 4.90 1aa0A1 VAL 477 HB 0.34 -0.01 -0.09 -0.04 2.12 2.33 1aa0A1 VAL 477 HG13 0.20 0.05 -0.09 -0.04 0.97 1.09 1aa0A1 VAL 477 HG23 0.18 0.01 -0.20 -0.04 0.95 0.90 1aa0A1 LEU 478 H 0.11 0.15 0.13 -0.55 8.37 8.22 1aa0A1 LEU 478 HA -0.41 0.23 0.55 -0.75 4.35 3.96 1aa0A1 LEU 478 HB2 -0.05 -0.00 0.13 -0.04 1.64 1.68 1aa0A1 LEU 478 HB3 -0.14 -0.07 0.01 -0.04 1.64 1.40 1aa0A1 LEU 478 HG -0.03 0.02 0.06 -0.04 1.64 1.66 1aa0A1 LEU 478 HD13 -0.04 0.01 0.01 -0.04 0.93 0.87 1aa0A1 LEU 478 HD23 -0.62 0.02 -0.04 -0.04 0.89 0.20 1aa0A1 LEU 479 H -0.09 0.69 0.28 -0.55 8.37 8.70 1aa0A1 LEU 479 HA 0.24 0.10 0.29 -0.75 4.35 4.22 1aa0A1 LEU 479 HB2 0.05 0.05 -0.13 -0.04 1.64 1.57 1aa0A1 LEU 479 HB3 -0.00 -0.02 0.08 -0.04 1.64 1.66 1aa0A1 LEU 479 HG 0.06 -0.03 -0.23 -0.04 1.64 1.40 1aa0A1 LEU 479 HD13 0.05 0.01 -0.04 -0.04 0.93 0.90 1aa0A1 LEU 479 HD23 0.02 0.01 -0.04 -0.04 0.89 0.83 1aa0A1 SER 480 H -0.03 0.12 -0.12 -0.55 8.46 7.89 1aa0A1 SER 480 HA 0.02 0.08 0.26 -0.75 4.49 4.11 1aa0A1 SER 480 HB2 -0.03 0.10 0.06 -0.04 3.95 4.04 1aa0A1 SER 480 HB3 -0.03 -0.01 0.11 -0.04 3.93 3.96 1aa0A1 THR 481 H -0.01 0.35 -0.82 -0.55 8.28 7.25 1aa0A1 THR 481 HA -0.15 0.08 0.51 -0.75 4.39 4.07 1aa0A1 THR 481 HB -0.45 0.14 -0.01 -0.04 4.32 3.95 1aa0A1 THR 481 HG23 -0.36 -0.01 0.08 -0.04 1.22 0.88 1aa0A1 PHE 482 H 0.10 0.30 -0.26 -0.55 8.34 7.93 1aa0A1 PHE 482 HA 0.00 0.16 0.83 -0.75 4.62 4.86 1aa0A1 PHE 482 HB2 0.01 0.02 -0.01 -0.04 3.15 3.13 1aa0A1 PHE 482 HB3 0.01 -0.04 0.01 -0.04 3.06 2.99 1aa0A1 PHE 482 HD2 0.01 0.07 -0.01 -0.04 7.28 7.32 1aa0A1 PHE 482 HE2 0.03 -0.02 -0.15 -0.04 7.38 7.19 1aa0A1 PHE 482 HZ 0.03 -0.04 -0.12 -0.04 7.32 7.15 1aa0A1 LEU 483 H 0.15 0.18 -0.02 -0.55 8.37 8.13 1aa0A1 LEU 483 HA 0.06 0.15 0.43 -0.75 4.35 4.24 1aa0A1 LEU 483 HB2 0.07 0.01 -0.07 -0.04 1.64 1.61 1aa0A1 LEU 483 HB3 0.05 -0.06 -0.04 -0.04 1.64 1.54 1aa0A1 LEU 483 HG 0.02 0.03 0.02 -0.04 1.64 1.67 1aa0A1 LEU 483 HD13 0.03 0.00 -0.03 -0.04 0.93 0.90 1aa0A1 LEU 483 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83