============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 6 1.000 48.978 31.409 54.447 -99.200 -91.000 HIS 16 0.900 58.268 23.369 42.450 -99.200 -91.000 HIS 37 0.900 60.649 16.093 16.593 -99.200 -91.000 TRP 53 1.040 64.944 19.738 31.040 -99.200 -91.000 TRP6 53 1.020 64.778 19.513 28.681 -99.200 -91.000 TRP 71 1.040 55.649 21.534 48.898 -99.200 -91.000 TRP6 71 1.020 55.943 21.028 46.612 -99.200 -91.000 PHE 76 1.000 60.746 14.978 41.565 -99.200 -91.000 TYR 83 0.840 64.894 22.911 38.392 -99.200 -91.000 TYR 84 0.840 67.704 15.253 37.725 -99.200 -91.000 HIS 106 0.900 63.642 34.583 29.259 -99.200 -91.000 TYR 113 0.840 63.586 31.957 40.510 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x75B1 THR 363 HA 0.01 -0.02 0.22 -0.75 4.39 3.85 1x75B1 THR 363 HB 0.02 -0.22 -0.09 -0.04 4.32 3.98 1x75B1 THR 363 HG23 0.01 0.03 0.05 -0.04 1.22 1.26 1x75B1 ARG 364 H 0.02 0.17 0.12 -0.55 8.46 8.22 1x75B1 ARG 364 HA 0.05 0.10 0.43 -0.75 4.34 4.17 1x75B1 ARG 364 HB2 0.01 -0.05 0.13 -0.04 1.90 1.94 1x75B1 ARG 364 HB3 0.03 0.02 0.02 -0.04 1.80 1.84 1x75B1 ARG 365 H 0.02 0.09 -0.15 -0.55 8.46 7.87 1x75B1 ARG 365 HA 0.05 0.03 0.28 -0.75 4.34 3.94 1x75B1 THR 366 H 0.05 0.28 -0.51 -0.55 8.28 7.56 1x75B1 THR 366 HA 0.06 0.02 0.44 -0.75 4.39 4.15 1x75B1 THR 366 HB 0.04 0.16 0.12 -0.04 4.32 4.60 1x75B1 THR 366 HG23 0.03 -0.02 -0.05 -0.04 1.22 1.13 1x75B1 ILE 367 H 0.07 0.42 0.12 -0.55 8.25 8.31 1x75B1 ILE 367 HA 0.04 0.02 0.45 -0.75 4.18 3.94 1x75B1 ILE 367 HB 0.08 0.04 0.19 -0.04 1.89 2.16 1x75B1 ILE 367 HG12 0.03 -0.00 0.07 -0.04 1.49 1.55 1x75B1 ILE 367 HG13 0.04 0.14 0.13 -0.04 1.21 1.48 1x75B1 ILE 367 HG23 0.06 -0.02 -0.06 -0.04 0.93 0.87 1x75B1 ILE 367 HD13 0.04 -0.01 0.01 -0.04 0.88 0.88 1x75B1 PHE 368 H 0.21 0.65 -0.20 -0.55 8.34 8.46 1x75B1 PHE 368 HA 0.03 -0.02 0.36 -0.75 4.62 4.23 1x75B1 PHE 368 HB2 0.01 -0.05 -0.02 -0.04 3.15 3.05 1x75B1 PHE 368 HB3 0.01 0.21 0.03 -0.04 3.06 3.28 1x75B1 PHE 368 HD2 0.01 0.03 -0.08 -0.04 7.28 7.21 1x75B1 PHE 368 HE2 0.01 -0.00 -0.04 -0.04 7.38 7.31 1x75B1 PHE 368 HZ 0.01 -0.00 -0.03 -0.04 7.32 7.26 1x75B1 GLU 369 H 0.15 0.43 -0.23 -0.55 8.60 8.40 1x75B1 GLU 369 HA -0.06 -0.03 0.44 -0.75 4.29 3.89 1x75B1 GLU 369 HB2 0.05 0.22 0.23 -0.04 2.09 2.55 1x75B1 GLU 369 HB3 0.03 -0.08 0.04 -0.04 1.99 1.94 1x75B1 GLU 369 HG2 0.16 0.38 0.17 -0.04 2.34 3.00 1x75B1 GLU 369 HG3 0.08 -0.05 0.03 -0.04 2.34 2.35 1x75B1 LEU 370 H 0.01 0.54 -0.04 -0.55 8.37 8.34 1x75B1 LEU 370 HA -0.01 0.00 0.41 -0.75 4.35 4.00 1x75B1 LEU 370 HB2 0.01 0.04 0.10 -0.04 1.64 1.76 1x75B1 LEU 370 HB3 0.01 0.07 0.24 -0.04 1.64 1.92 1x75B1 LEU 370 HG -0.01 -0.04 -0.14 -0.04 1.64 1.41 1x75B1 LEU 370 HD13 -0.01 -0.00 0.03 -0.04 0.93 0.91 1x75B1 LEU 370 HD23 0.00 0.01 -0.02 -0.04 0.89 0.84 1x75B1 ARG 371 H -0.02 0.75 0.06 -0.55 8.46 8.69 1x75B1 ARG 371 HA 0.03 -0.06 0.39 -0.75 4.34 3.95 1x75B1 ARG 371 HB2 -0.09 0.12 0.13 -0.04 1.90 2.03 1x75B1 ARG 371 HB3 0.03 -0.08 0.03 -0.04 1.80 1.75 1x75B1 ARG 371 HG2 0.06 -0.10 0.07 -0.04 1.67 1.66 1x75B1 ARG 371 HG3 0.03 0.25 0.10 -0.04 1.67 2.00 1x75B1 ARG 371 HD2 0.06 -0.00 -0.06 -0.04 3.22 3.18 1x75B1 ARG 371 HD3 0.08 -0.04 -0.00 -0.04 3.22 3.21 1x75B1 LYS 372 H -0.20 0.50 -0.31 -0.55 8.42 7.87 1x75B1 LYS 372 HA -0.11 -0.04 0.44 -0.75 4.32 3.86 1x75B1 LYS 372 HB2 -0.50 0.08 0.15 -0.04 1.87 1.56 1x75B1 LYS 372 HB3 -0.19 0.18 0.20 -0.04 1.79 1.94 1x75B1 ALA 373 H -0.05 0.61 0.01 -0.55 8.40 8.43 1x75B1 ALA 373 HA 0.00 -0.03 0.50 -0.75 4.34 4.06 1x75B1 ALA 373 HB3 -0.01 0.03 0.14 -0.04 1.41 1.53 1x75B1 ARG 374 H 0.01 0.65 -0.08 -0.55 8.46 8.48 1x75B1 ARG 374 HA 0.03 0.12 0.38 -0.75 4.34 4.11 1x75B1 ARG 374 HB2 0.01 0.12 0.11 -0.04 1.90 2.09 1x75B1 ARG 374 HB3 -0.02 -0.12 -0.15 -0.04 1.80 1.48 1x75B1 ARG 374 HG2 -0.08 -0.06 -0.54 -0.04 1.67 0.95 1x75B1 ARG 374 HG3 -0.03 0.08 -0.65 -0.04 1.67 1.02 1x75B1 ARG 374 HD2 -0.01 -0.09 -0.01 -0.04 3.22 3.07 1x75B1 ARG 374 HD3 -0.01 0.01 -0.15 -0.04 3.22 3.02 1x75B1 ASP 375 H 0.10 0.61 -0.04 -0.55 8.40 8.52 1x75B1 ASP 375 HA 0.30 -0.04 0.45 -0.75 4.63 4.58 1x75B1 ASP 375 HB2 0.08 0.18 0.22 -0.04 2.71 3.16 1x75B1 ASP 375 HB3 0.13 -0.06 -0.00 -0.04 2.70 2.72 1x75B1 ARG 376 H 0.07 0.53 -0.20 -0.55 8.46 8.31 1x75B1 ARG 376 HA 0.08 -0.02 0.45 -0.75 4.34 4.09 1x75B1 ARG 376 HB2 0.03 0.06 0.17 -0.04 1.90 2.12 1x75B1 ARG 376 HB3 0.05 0.15 0.27 -0.04 1.80 2.23 1x75B1 ARG 376 HG2 0.03 -0.01 0.01 -0.04 1.67 1.66 1x75B1 ARG 376 HG3 0.05 -0.03 -0.18 -0.04 1.67 1.47 1x75B1 ARG 376 HD2 0.04 -0.04 0.06 -0.04 3.22 3.24 1x75B1 ARG 376 HD3 0.03 0.00 0.02 -0.04 3.22 3.23 1x75B1 ALA 377 H 0.10 0.83 0.06 -0.55 8.40 8.84 1x75B1 ALA 377 HA 0.19 -0.06 0.42 -0.75 4.34 4.14 1x75B1 ALA 377 HB3 0.15 0.04 0.12 -0.04 1.41 1.67 1x75B1 HIS 378 H 0.23 0.54 -0.36 -0.55 8.41 8.27 1x75B1 HIS 378 HA 0.10 -0.01 0.44 -0.75 4.63 4.40 1x75B1 HIS 378 HB2 0.04 0.13 0.17 -0.04 3.26 3.57 1x75B1 HIS 378 HB3 0.16 0.24 0.21 -0.04 3.20 3.76 1x75B1 HIS 378 HD2 -0.03 0.04 0.05 -0.04 6.97 6.99 1x75B1 HIS 378 HE1 0.18 -0.16 -0.02 -0.04 7.75 7.71 1x75B1 ILE 379 H 0.16 0.49 -0.14 -0.55 8.25 8.20 1x75B1 ILE 379 HA -0.03 -0.01 0.52 -0.75 4.18 3.90 1x75B1 ILE 379 HB 0.06 0.18 0.15 -0.04 1.89 2.24 1x75B1 ILE 379 HG12 0.22 0.13 0.07 -0.04 1.49 1.87 1x75B1 ILE 379 HG13 0.09 -0.00 0.02 -0.04 1.21 1.28 1x75B1 ILE 379 HG23 0.01 -0.02 -0.06 -0.04 0.93 0.81 1x75B1 ILE 379 HD13 0.13 -0.03 -0.08 -0.04 0.88 0.86 1x75B1 LEU 380 H 0.03 0.37 -0.16 -0.55 8.37 8.06 1x75B1 LEU 380 HA -0.08 0.03 0.42 -0.75 4.35 3.96 1x75B1 LEU 380 HB2 0.12 0.12 0.12 -0.04 1.64 1.96 1x75B1 LEU 380 HB3 -0.02 -0.04 0.05 -0.04 1.64 1.58 1x75B1 LEU 380 HG 0.06 0.22 0.00 -0.04 1.64 1.87 1x75B1 LEU 380 HD13 0.08 -0.00 -0.09 -0.04 0.93 0.87 1x75B1 LEU 380 HD23 -0.00 -0.02 -0.04 -0.04 0.89 0.78 1x75B1 GLU 381 H -0.17 0.53 -0.28 -0.55 8.60 8.12 1x75B1 GLU 381 HA -0.80 0.04 0.43 -0.75 4.29 3.20 1x75B1 GLU 381 HB2 -0.18 0.14 0.17 -0.04 2.09 2.18 1x75B1 GLU 381 HB3 -0.40 -0.07 -0.06 -0.04 1.99 1.41 1x75B1 GLU 381 HG2 -0.33 -0.04 -0.01 -0.04 2.34 1.92 1x75B1 GLU 381 HG3 0.07 0.26 0.02 -0.04 2.34 2.65 1x75B1 ALA 382 H -0.23 0.40 -0.09 -0.55 8.40 7.93 1x75B1 ALA 382 HA -0.24 -0.01 0.28 -0.75 4.34 3.63 1x75B1 ALA 382 HB3 -0.10 0.07 0.09 -0.04 1.41 1.43 1x75B1 LEU 383 H -0.18 0.33 -0.53 -0.55 8.37 7.44 1x75B1 LEU 383 HA -0.13 0.05 0.45 -0.75 4.35 3.96 1x75B1 LEU 383 HB2 -0.13 0.13 0.07 -0.04 1.64 1.67 1x75B1 LEU 383 HB3 -0.09 -0.03 0.01 -0.04 1.64 1.49 1x75B1 LEU 383 HG -0.08 0.23 0.01 -0.04 1.64 1.76 1x75B1 LEU 383 HD13 -0.04 -0.02 -0.04 -0.04 0.93 0.78 1x75B1 LEU 383 HD23 -0.07 -0.01 -0.19 -0.04 0.89 0.58 1x75B1 ALA 384 H -0.28 0.55 -0.05 -0.55 8.40 8.07 1x75B1 ALA 384 HA -0.15 0.02 0.44 -0.75 4.34 3.90 1x75B1 ALA 384 HB3 -0.32 0.01 0.10 -0.04 1.41 1.17 1x75B1 VAL 385 H -0.30 0.61 -0.19 -0.55 8.24 7.81 1x75B1 VAL 385 HA -0.15 -0.04 0.47 -0.75 4.13 3.65 1x75B1 VAL 385 HB -0.37 0.10 -0.00 -0.04 2.12 1.80 1x75B1 VAL 385 HG13 -0.11 0.02 -0.24 -0.04 0.97 0.61 1x75B1 VAL 385 HG23 -0.53 -0.02 -0.12 -0.04 0.95 0.24 1x75B1 ALA 386 H -0.23 0.58 -0.14 -0.55 8.40 8.07 1x75B1 ALA 386 HA -0.39 0.04 0.37 -0.75 4.34 3.61 1x75B1 ALA 386 HB3 -0.20 0.03 0.11 -0.04 1.41 1.30 1x75B1 LEU 387 H -0.08 0.60 -0.26 -0.55 8.37 8.08 1x75B1 LEU 387 HA -0.08 0.04 0.58 -0.75 4.35 4.14 1x75B1 LEU 387 HB2 0.26 0.06 0.11 -0.04 1.64 2.03 1x75B1 LEU 387 HB3 -0.01 -0.07 0.15 -0.04 1.64 1.67 1x75B1 LEU 387 HG 0.00 0.24 0.07 -0.04 1.64 1.91 1x75B1 LEU 387 HD13 0.23 -0.01 0.04 -0.04 0.93 1.15 1x75B1 LEU 387 HD23 -0.04 -0.02 -0.11 -0.04 0.89 0.67 1x75B1 ALA 388 H -0.07 0.31 -0.56 -0.55 8.40 7.54 1x75B1 ALA 388 HA -0.01 0.03 0.62 -0.75 4.34 4.23 1x75B1 ALA 388 HB3 -0.02 0.02 0.21 -0.04 1.41 1.58 1x75B1 ASN 389 H -0.10 0.35 -0.50 -0.55 8.53 7.74 1x75B1 ASN 389 HA 0.00 0.08 0.57 -0.75 4.76 4.66 1x75B1 ASN 389 HB2 0.07 -0.04 0.25 -0.04 2.88 3.12 1x75B1 ASN 389 HB3 0.12 -0.03 0.17 -0.04 2.79 3.01 1x75B1 ASN 389 HD21 0.23 0.01 -0.06 -0.04 7.03 7.17 1x75B1 ASN 389 HD22 0.32 -0.02 0.01 -0.04 7.74 8.02 1x75B1 ILE 390 H -0.07 0.22 -0.06 -0.55 8.25 7.79 1x75B1 ILE 390 HA -0.12 0.18 0.47 -0.75 4.18 3.95 1x75B1 ILE 390 HB -0.06 -0.04 -0.04 -0.04 1.89 1.72 1x75B1 ILE 390 HG12 -0.08 0.12 0.13 -0.04 1.49 1.62 1x75B1 ILE 390 HG13 -0.06 -0.15 0.10 -0.04 1.21 1.07 1x75B1 ILE 390 HG23 -0.09 0.02 0.05 -0.04 0.93 0.88 1x75B1 ILE 390 HD13 -0.10 0.00 0.07 -0.04 0.88 0.81 1x75B1 ASP 391 H -0.02 0.11 -0.06 -0.55 8.40 7.88 1x75B1 ASP 391 HA 0.00 0.03 0.39 -0.75 4.63 4.29 1x75B1 ASP 391 HB2 0.01 0.04 0.08 -0.04 2.71 2.81 1x75B1 ASP 391 HB3 0.02 0.02 0.01 -0.04 2.70 2.70 1x75B1 PRO 392 HA 0.10 0.04 0.49 -0.51 4.44 4.56 1x75B1 PRO 392 HB2 0.37 0.08 0.00 -0.04 2.28 2.69 1x75B1 PRO 392 HB3 0.14 -0.02 0.07 -0.04 2.02 2.17 1x75B1 PRO 392 HG2 0.16 0.31 0.13 -0.04 2.03 2.59 1x75B1 PRO 392 HG3 0.22 -0.01 0.08 -0.04 2.03 2.27 1x75B1 PRO 392 HD2 0.03 -0.11 -0.48 -0.04 3.68 3.07 1x75B1 PRO 392 HD3 0.06 0.07 0.02 -0.04 3.65 3.76 1x75B1 ILE 393 H -0.03 0.43 -0.14 -0.55 8.25 7.96 1x75B1 ILE 393 HA -0.06 0.05 0.43 -0.75 4.18 3.84 1x75B1 ILE 393 HB -0.16 0.05 0.23 -0.04 1.89 1.97 1x75B1 ILE 393 HG12 -0.51 0.26 0.11 -0.04 1.49 1.31 1x75B1 ILE 393 HG13 -0.48 -0.00 0.03 -0.04 1.21 0.73 1x75B1 ILE 393 HG23 -0.17 -0.02 -0.13 -0.04 0.93 0.56 1x75B1 ILE 393 HD13 -1.43 -0.02 -0.00 -0.04 0.88 -0.62 1x75B1 ILE 394 H -0.02 0.90 0.06 -0.55 8.25 8.64 1x75B1 ILE 394 HA -0.00 -0.01 0.35 -0.75 4.18 3.77 1x75B1 ILE 394 HB 0.01 0.12 0.17 -0.04 1.89 2.15 1x75B1 ILE 394 HG12 -0.03 0.19 0.05 -0.04 1.49 1.65 1x75B1 ILE 394 HG13 -0.02 -0.09 -0.08 -0.04 1.21 0.99 1x75B1 ILE 394 HG23 0.02 -0.02 -0.13 -0.04 0.93 0.76 1x75B1 ILE 394 HD13 -0.02 -0.01 -0.01 -0.04 0.88 0.79 1x75B1 GLU 395 H 0.06 0.57 -0.14 -0.55 8.60 8.54 1x75B1 GLU 395 HA 0.17 -0.02 0.29 -0.75 4.29 3.97 1x75B1 GLU 395 HB2 0.06 0.07 0.13 -0.04 2.09 2.31 1x75B1 GLU 395 HB3 0.05 0.08 0.08 -0.04 1.99 2.16 1x75B1 LEU 396 H 0.11 0.55 -0.28 -0.55 8.37 8.20 1x75B1 LEU 396 HA 0.09 -0.03 0.37 -0.75 4.35 4.03 1x75B1 LEU 396 HB2 0.23 0.02 0.13 -0.04 1.64 1.98 1x75B1 LEU 396 HB3 0.16 0.15 0.25 -0.04 1.64 2.15 1x75B1 LEU 396 HG 0.13 -0.07 -0.01 -0.04 1.64 1.65 1x75B1 LEU 396 HD13 0.38 -0.02 -0.15 -0.04 0.93 1.10 1x75B1 LEU 396 HD23 0.12 -0.01 -0.28 -0.04 0.89 0.68 1x75B1 ILE 397 H 0.07 0.74 0.02 -0.55 8.25 8.53 1x75B1 ILE 397 HA 0.06 -0.05 0.49 -0.75 4.18 3.92 1x75B1 ILE 397 HB 0.02 0.07 0.17 -0.04 1.89 2.11 1x75B1 ILE 397 HG12 0.02 -0.09 0.00 -0.04 1.49 1.38 1x75B1 ILE 397 HG13 0.02 0.12 0.04 -0.04 1.21 1.35 1x75B1 ILE 397 HG23 0.01 -0.02 -0.12 -0.04 0.93 0.76 1x75B1 ILE 397 HD13 -0.03 -0.02 -0.09 -0.04 0.88 0.71 1x75B1 ARG 398 H 0.07 0.91 0.07 -0.55 8.46 8.96 1x75B1 ARG 398 HA -0.01 0.01 0.34 -0.75 4.34 3.92 1x75B1 ARG 398 HB2 -0.06 -0.07 0.13 -0.04 1.90 1.85 1x75B1 ARG 398 HB3 0.01 -0.08 0.08 -0.04 1.80 1.77 1x75B1 ARG 398 HG2 0.07 -0.14 -0.21 -0.04 1.67 1.35 1x75B1 ARG 398 HG3 0.19 0.25 0.06 -0.04 1.67 2.13 1x75B1 ARG 398 HD2 0.27 -0.04 -0.06 -0.04 3.22 3.35 1x75B1 ARG 398 HD3 -0.34 0.04 -0.22 -0.04 3.22 2.66 1x75B1 HIS 399 H 0.16 0.24 -0.94 -0.55 8.41 7.33 1x75B1 HIS 399 HA 0.01 0.13 0.95 -0.75 4.63 4.98 1x75B1 HIS 399 HB2 0.03 0.19 0.06 -0.04 3.26 3.50 1x75B1 HIS 399 HB3 0.02 -0.13 0.08 -0.04 3.20 3.13 1x75B1 HIS 399 HD2 0.01 -0.06 0.02 -0.04 6.97 6.89 1x75B1 HIS 399 HE1 0.01 -0.09 -0.05 -0.04 7.75 7.59 1x75B1 ALA 400 H 0.08 0.45 0.07 -0.55 8.40 8.46 1x75B1 ALA 400 HA 0.06 0.05 0.64 -0.75 4.34 4.34 1x75B1 ALA 400 HB3 0.05 -0.01 0.11 -0.04 1.41 1.52 1x75B1 PRO 401 HA 0.01 0.13 0.46 -0.51 4.44 4.54 1x75B1 PRO 401 HB2 0.02 -0.08 0.06 -0.04 2.28 2.24 1x75B1 PRO 401 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 1x75B1 PRO 401 HG2 0.02 -0.01 0.11 -0.04 2.03 2.11 1x75B1 PRO 401 HG3 0.03 0.14 0.09 -0.04 2.03 2.24 1x75B1 PRO 401 HD2 0.03 -0.07 0.24 -0.04 3.68 3.85 1x75B1 PRO 401 HD3 0.04 0.23 0.33 -0.04 3.65 4.21 1x75B1 THR 402 H 0.02 0.10 -0.06 -0.55 8.28 7.79 1x75B1 THR 402 HA 0.01 0.36 0.90 -0.75 4.39 4.90 1x75B1 THR 402 HB 0.01 -0.04 0.08 -0.04 4.32 4.34 1x75B1 THR 402 HG23 0.01 0.03 -0.20 -0.04 1.22 1.02 1x75B1 PRO 403 HA 0.02 0.15 0.41 -0.51 4.44 4.50 1x75B1 PRO 403 HB2 0.01 -0.04 0.11 -0.04 2.28 2.32 1x75B1 PRO 403 HB3 0.01 0.10 0.07 -0.04 2.02 2.16 1x75B1 PRO 403 HG2 0.01 0.07 0.09 -0.04 2.03 2.15 1x75B1 PRO 403 HG3 0.01 0.13 0.07 -0.04 2.03 2.20 1x75B1 PRO 403 HD2 0.01 0.04 0.21 -0.04 3.68 3.90 1x75B1 PRO 403 HD3 0.01 0.25 0.24 -0.04 3.65 4.11 1x75B1 ALA 404 H 0.02 0.16 -0.12 -0.55 8.40 7.91 1x75B1 ALA 404 HA 0.03 0.07 0.31 -0.75 4.34 3.99 1x75B1 ALA 404 HB3 0.02 0.01 0.04 -0.04 1.41 1.44 1x75B1 GLU 405 H 0.03 0.08 -0.34 -0.55 8.60 7.82 1x75B1 GLU 405 HA 0.04 0.04 0.48 -0.75 4.29 4.09 1x75B1 GLU 405 HB2 0.03 0.01 0.18 -0.04 2.09 2.27 1x75B1 GLU 405 HB3 0.04 0.06 0.05 -0.04 1.99 2.11 1x75B1 GLU 405 HG2 0.03 0.04 0.05 -0.04 2.34 2.41 1x75B1 GLU 405 HG3 0.03 -0.09 0.02 -0.04 2.34 2.26 1x75B1 ALA 406 H 0.04 0.55 0.00 -0.55 8.40 8.44 1x75B1 ALA 406 HA 0.07 0.05 0.40 -0.75 4.34 4.10 1x75B1 ALA 406 HB3 0.04 0.03 0.10 -0.04 1.41 1.55 1x75B1 LYS 407 H 0.05 0.64 -0.26 -0.55 8.42 8.29 1x75B1 LYS 407 HA 0.06 0.00 0.33 -0.75 4.32 3.97 1x75B1 LYS 407 HB2 0.04 0.01 0.00 -0.04 1.87 1.87 1x75B1 LYS 407 HB3 0.05 0.17 0.12 -0.04 1.79 2.08 1x75B1 LYS 407 HG2 0.06 -0.03 -0.15 -0.04 1.46 1.29 1x75B1 LYS 407 HG3 0.05 -0.06 -0.04 -0.04 1.46 1.37 1x75B1 LYS 407 HD2 0.03 -0.01 -0.07 -0.04 1.69 1.60 1x75B1 LYS 407 HD3 0.03 -0.01 -0.04 -0.04 1.68 1.62 1x75B1 LYS 407 HE2 0.04 -0.11 -0.02 -0.04 2.99 2.86 1x75B1 LYS 407 HE3 0.03 0.06 0.03 -0.04 2.99 3.07 1x75B1 THR 408 H 0.06 0.43 -0.08 -0.55 8.28 8.13 1x75B1 THR 408 HA 0.08 -0.03 0.45 -0.75 4.39 4.14 1x75B1 THR 408 HB 0.05 0.14 0.26 -0.04 4.32 4.72 1x75B1 THR 408 HG23 0.05 -0.01 -0.12 -0.04 1.22 1.10 1x75B1 ALA 409 H 0.07 0.65 -0.02 -0.55 8.40 8.56 1x75B1 ALA 409 HA 0.06 -0.04 0.35 -0.75 4.34 3.96 1x75B1 ALA 409 HB3 0.10 0.03 0.09 -0.04 1.41 1.59 1x75B1 LEU 410 H 0.15 0.50 -0.27 -0.55 8.37 8.21 1x75B1 LEU 410 HA 0.52 0.04 0.38 -0.75 4.35 4.53 1x75B1 LEU 410 HB2 0.13 0.10 0.15 -0.04 1.64 1.98 1x75B1 LEU 410 HB3 0.16 -0.11 -0.03 -0.04 1.64 1.63 1x75B1 LEU 410 HG 0.13 0.20 0.05 -0.04 1.64 1.98 1x75B1 LEU 410 HD13 0.01 -0.05 -0.09 -0.04 0.93 0.76 1x75B1 LEU 410 HD23 0.06 -0.02 -0.00 -0.04 0.89 0.89 1x75B1 VAL 411 H 0.16 0.39 -0.09 -0.55 8.24 8.15 1x75B1 VAL 411 HA 0.25 -0.01 0.47 -0.75 4.13 4.08 1x75B1 VAL 411 HB 0.27 0.10 -0.00 -0.04 2.12 2.45 1x75B1 VAL 411 HG13 0.15 0.02 -0.17 -0.04 0.97 0.93 1x75B1 VAL 411 HG23 0.14 0.01 -0.09 -0.04 0.95 0.97 1x75B1 ALA 412 H 0.10 0.51 -0.13 -0.55 8.40 8.34 1x75B1 ALA 412 HA 0.05 -0.08 0.35 -0.75 4.34 3.91 1x75B1 ALA 412 HB3 0.02 0.00 0.09 -0.04 1.41 1.48 1x75B1 ASN 413 H -0.09 0.39 -0.03 -0.55 8.53 8.26 1x75B1 ASN 413 HA -0.24 0.21 1.11 -0.75 4.76 5.10 1x75B1 ASN 413 HB2 -0.39 -0.01 0.05 -0.04 2.88 2.49 1x75B1 ASN 413 HB3 -0.22 -0.11 0.00 -0.04 2.79 2.42 1x75B1 ASN 413 HD21 -1.04 -0.09 -0.04 -0.04 7.03 5.82 1x75B1 ASN 413 HD22 -0.72 0.02 -0.06 -0.04 7.74 6.93 1x75B1 PRO 414 HA -0.51 0.27 0.49 -0.51 4.44 4.18 1x75B1 PRO 414 HB2 -0.40 -0.07 -0.08 -0.04 2.28 1.69 1x75B1 PRO 414 HB3 -0.87 -0.03 -0.10 -0.04 2.02 0.98 1x75B1 PRO 414 HG2 -0.36 -0.01 0.05 -0.04 2.03 1.66 1x75B1 PRO 414 HG3 -1.50 0.11 0.05 -0.04 2.03 0.65 1x75B1 PRO 414 HD2 -0.35 0.02 0.17 -0.04 3.68 3.48 1x75B1 PRO 414 HD3 -0.28 0.27 0.39 -0.04 3.65 3.99 1x75B1 TRP 415 H 0.07 0.28 0.31 -0.55 7.97 8.07 1x75B1 TRP 415 HA -0.04 0.21 1.04 -0.75 4.62 5.07 1x75B1 TRP 415 HB2 0.01 -0.09 -0.02 -0.04 3.23 3.09 1x75B1 TRP 415 HB3 -0.02 0.01 0.04 -0.04 3.23 3.22 1x75B1 TRP 415 HD1 0.02 -0.07 -0.01 -0.04 7.22 7.13 1x75B1 TRP 415 HE1 0.01 0.34 0.12 -0.04 10.20 10.63 1x75B1 TRP 415 HE3 -0.02 -0.08 0.03 -0.04 7.59 7.47 1x75B1 TRP 415 HZ2 -0.00 -0.02 -0.01 -0.04 7.44 7.37 1x75B1 TRP 415 HZ3 -0.02 -0.11 -0.12 -0.04 7.13 6.84 1x75B1 TRP 415 HH2 -0.01 -0.03 -0.11 -0.04 7.19 7.01 1x75B1 GLN 416 H 0.18 0.15 0.13 -0.55 8.47 8.39 1x75B1 GLN 416 HA 0.07 0.12 0.49 -0.75 4.36 4.29 1x75B1 GLN 416 HB2 0.10 -0.02 0.10 -0.04 2.15 2.29 1x75B1 GLN 416 HB3 0.06 0.06 -0.11 -0.04 2.02 1.99 1x75B1 GLN 416 HG2 0.04 0.00 0.06 -0.04 2.40 2.46 1x75B1 GLN 416 HG3 0.04 -0.01 0.04 -0.04 2.39 2.42 1x75B1 GLN 416 HE21 0.01 0.01 -0.01 -0.04 6.97 6.94 1x75B1 GLN 416 HE22 -0.01 0.00 -0.04 -0.04 7.69 7.61 1x75B1 LEU 417 H 0.08 0.34 0.24 -0.55 8.37 8.48 1x75B1 LEU 417 HA 0.04 0.02 0.49 -0.75 4.35 4.14 1x75B1 LEU 417 HB2 0.06 0.04 0.24 -0.04 1.64 1.93 1x75B1 LEU 417 HB3 0.05 -0.09 0.01 -0.04 1.64 1.57 1x75B1 LEU 417 HG 0.13 0.15 -0.20 -0.04 1.64 1.68 1x75B1 LEU 417 HD13 0.11 -0.01 -0.10 -0.04 0.93 0.88 1x75B1 LEU 417 HD23 0.18 0.00 -0.19 -0.04 0.89 0.84 1x75B1 GLY 418 H 0.01 0.19 0.12 -0.55 8.43 8.21 1x75B1 GLY 418 HA2 0.03 0.18 0.34 -0.51 4.01 4.05 1x75B1 GLY 418 HA3 0.02 0.07 0.47 -0.51 4.01 4.05 1x75B1 ASN 419 H 0.02 0.26 0.17 -0.55 8.53 8.43 1x75B1 ASN 419 HA 0.02 0.14 0.56 -0.75 4.76 4.73 1x75B1 ASN 419 HB2 0.02 0.03 0.18 -0.04 2.88 3.07 1x75B1 ASN 419 HB3 0.02 0.04 0.14 -0.04 2.79 2.95 1x75B1 ASN 419 HD21 0.04 0.04 0.04 -0.04 7.03 7.11 1x75B1 ASN 419 HD22 0.03 0.00 0.05 -0.04 7.74 7.78 1x75B1 VAL 420 H 0.01 -0.04 -1.08 -0.55 8.24 6.58 1x75B1 VAL 420 HA 0.02 0.19 0.57 -0.75 4.13 4.16 1x75B1 VAL 420 HB -0.04 0.03 -0.04 -0.04 2.12 2.02 1x75B1 VAL 420 HG13 -0.03 0.02 -0.12 -0.04 0.97 0.80 1x75B1 VAL 420 HG23 -0.04 -0.01 -0.22 -0.04 0.95 0.63 1x75B1 ALA 421 H 0.02 0.55 -0.38 -0.55 8.40 8.05 1x75B1 ALA 421 HA 0.05 0.01 0.32 -0.75 4.34 3.96 1x75B1 ALA 421 HB3 0.04 0.07 0.09 -0.04 1.41 1.56 1x75B1 ALA 422 H 0.03 0.15 -0.22 -0.55 8.40 7.82 1x75B1 ALA 422 HA 0.03 0.05 0.31 -0.75 4.34 3.97 1x75B1 ALA 422 HB3 0.02 0.02 -0.00 -0.04 1.41 1.41 1x75B1 MET 423 H 0.04 0.04 -0.73 -0.55 8.47 7.28 1x75B1 MET 423 HA 0.03 0.08 0.41 -0.75 4.52 4.29 1x75B1 MET 423 HB2 0.06 -0.06 0.06 -0.04 2.15 2.17 1x75B1 MET 423 HB3 0.11 0.09 0.07 -0.04 2.03 2.25 1x75B1 MET 423 HG2 0.15 0.03 -0.13 -0.04 2.63 2.63 1x75B1 MET 423 HG3 0.04 -0.00 0.03 -0.04 2.56 2.59 1x75B1 MET 423 HE3 0.03 -0.01 -0.00 -0.04 2.10 2.07 1x75B1 LEU 424 H 0.08 0.42 -0.12 -0.55 8.37 8.21 1x75B1 LEU 424 HA 0.16 -0.02 0.41 -0.75 4.35 4.15 1x75B1 GLU 425 H 0.05 0.29 -0.14 -0.55 8.60 8.25 1x75B1 GLU 425 HA 0.04 0.00 0.14 -0.75 4.29 3.72 1x75B1 GLU 425 HB2 0.03 -0.04 0.03 -0.04 2.09 2.07 1x75B1 GLU 425 HB3 0.02 0.16 0.02 -0.04 1.99 2.15 1x75B1 GLU 425 HG2 0.01 0.03 0.01 -0.04 2.34 2.36 1x75B1 GLU 425 HG3 0.02 -0.01 0.04 -0.04 2.34 2.35 1x75B1 ASP 430 H 0.00 0.22 0.14 -0.55 8.40 8.21 1x75B1 ASP 430 HA 0.01 0.16 0.77 -0.75 4.63 4.81 1x75B1 ASP 430 HB2 0.03 -0.08 -0.00 -0.04 2.71 2.61 1x75B1 ASP 430 HB3 0.02 0.03 -0.09 -0.04 2.70 2.63 1x75B1 ALA 431 H -0.00 0.05 0.21 -0.55 8.40 8.11 1x75B1 ALA 431 HA -0.02 0.21 0.71 -0.75 4.34 4.49 1x75B1 ALA 431 HB3 -0.01 0.03 -0.07 -0.04 1.41 1.32 1x75B1 ALA 432 H 0.00 0.03 0.15 -0.55 8.40 8.03 1x75B1 ALA 432 HA -0.01 0.14 0.59 -0.75 4.34 4.31 1x75B1 ALA 432 HB3 0.02 0.02 0.09 -0.04 1.41 1.50 1x75B1 ARG 433 H -0.02 0.01 -0.46 -0.55 8.46 7.44 1x75B1 ARG 433 HA -0.04 0.18 0.75 -0.75 4.34 4.47 1x75B1 ARG 433 HB2 -0.10 0.05 -0.03 -0.04 1.90 1.77 1x75B1 ARG 433 HB3 -0.00 -0.08 -0.05 -0.04 1.80 1.63 1x75B1 ARG 433 HG2 -0.04 -0.07 -0.13 -0.04 1.67 1.38 1x75B1 ARG 433 HG3 -0.10 0.09 -0.24 -0.04 1.67 1.37 1x75B1 ARG 433 HD2 -0.02 -0.07 -0.06 -0.04 3.22 3.04 1x75B1 ARG 433 HD3 -0.03 0.02 -0.07 -0.04 3.22 3.09 1x75B1 PRO 434 HA -0.32 0.02 0.36 -0.51 4.44 3.99 1x75B1 PRO 434 HB2 -2.23 -0.08 0.05 -0.04 2.28 -0.03 1x75B1 PRO 434 HB3 -1.79 0.01 0.05 -0.04 2.02 0.24 1x75B1 PRO 434 HG2 -0.93 0.01 0.02 -0.04 2.03 1.10 1x75B1 PRO 434 HG3 -0.24 0.08 -0.20 -0.04 2.03 1.63 1x75B1 PRO 434 HD2 -0.52 0.07 0.14 -0.04 3.68 3.34 1x75B1 PRO 434 HD3 -0.13 0.27 0.27 -0.04 3.65 4.02 1x75B1 GLU 435 H -0.15 0.13 0.16 -0.55 8.60 8.20 1x75B1 TRP 436 H -0.58 -0.08 -0.47 -0.55 7.97 6.29 1x75B1 TRP 436 HA -0.02 0.22 0.67 -0.75 4.62 4.74 1x75B1 TRP 436 HB2 -0.04 -0.00 0.06 -0.04 3.23 3.20 1x75B1 TRP 436 HB3 -0.03 -0.01 -0.01 -0.04 3.23 3.14 1x75B1 TRP 436 HD1 -0.05 -0.01 -0.00 -0.04 7.22 7.12 1x75B1 TRP 436 HE1 -0.08 0.03 0.02 -0.04 10.20 10.13 1x75B1 TRP 436 HE3 -0.10 0.01 -0.35 -0.04 7.59 7.10 1x75B1 TRP 436 HZ2 -0.24 0.03 0.01 -0.04 7.44 7.20 1x75B1 TRP 436 HZ3 -0.23 -0.06 -0.04 -0.04 7.13 6.75 1x75B1 TRP 436 HH2 -0.56 -0.03 -0.02 -0.04 7.19 6.53 1x75B1 LEU 437 H -0.71 0.45 -0.34 -0.55 8.37 7.23 1x75B1 LEU 437 HA -0.24 -0.08 0.47 -0.75 4.35 3.75 1x75B1 LEU 437 HB2 -0.91 -0.13 0.06 -0.04 1.64 0.62 1x75B1 LEU 437 HB3 -0.34 0.14 0.01 -0.04 1.64 1.41 1x75B1 LEU 437 HG -0.00 0.29 -0.25 -0.04 1.64 1.64 1x75B1 LEU 437 HD13 -0.13 -0.06 -0.01 -0.04 0.93 0.70 1x75B1 LEU 437 HD23 -0.04 -0.02 -0.15 -0.04 0.89 0.64 1x75B1 GLU 438 H 0.14 0.00 0.18 -0.55 8.60 8.37 1x75B1 GLU 438 HA 0.08 0.18 0.46 -0.75 4.29 4.26 1x75B1 PRO 439 HA -0.03 0.19 0.41 -0.51 4.44 4.50 1x75B1 PRO 439 HB2 -0.06 0.03 0.02 -0.04 2.28 2.24 1x75B1 PRO 439 HB3 -0.03 0.05 0.12 -0.04 2.02 2.12 1x75B1 PRO 439 HG2 -0.03 -0.01 0.04 -0.04 2.03 1.98 1x75B1 PRO 439 HG3 -0.01 0.04 0.06 -0.04 2.03 2.08 1x75B1 PRO 439 HD2 0.05 0.03 0.23 -0.04 3.68 3.95 1x75B1 PRO 439 HD3 0.02 0.20 0.18 -0.04 3.65 4.01 1x75B1 GLU 440 H -0.06 0.01 -0.40 -0.55 8.60 7.62 1x75B1 GLU 440 HA -0.34 0.15 0.51 -0.75 4.29 3.86 1x75B1 PHE 441 H -0.01 0.35 -0.49 -0.55 8.34 7.64 1x75B1 PHE 441 HA -0.02 0.23 0.89 -0.75 4.62 4.96 1x75B1 PHE 441 HB2 -0.00 0.07 -0.02 -0.04 3.15 3.16 1x75B1 PHE 441 HB3 0.03 -0.04 -0.01 -0.04 3.06 3.00 1x75B1 PHE 441 HD2 0.06 0.05 -0.29 -0.04 7.28 7.06 1x75B1 PHE 441 HE2 0.08 0.06 -0.03 -0.04 7.38 7.45 1x75B1 PHE 441 HZ 0.07 -0.02 -0.03 -0.04 7.32 7.30 1x75B1 GLY 442 H -0.07 0.56 0.28 -0.55 8.43 8.65 1x75B1 GLY 442 HA2 -0.51 -0.04 0.31 -0.51 4.01 3.25 1x75B1 GLY 442 HA3 -0.08 0.18 0.72 -0.51 4.01 4.32 1x75B1 VAL 443 H 0.01 0.13 0.10 -0.55 8.24 7.94 1x75B1 VAL 443 HA 0.11 0.22 0.61 -0.75 4.13 4.31 1x75B1 VAL 443 HB 0.10 0.02 0.14 -0.04 2.12 2.34 1x75B1 VAL 443 HG13 0.11 -0.03 -0.16 -0.04 0.97 0.86 1x75B1 VAL 443 HG23 0.36 -0.01 -0.07 -0.04 0.95 1.19 1x75B1 ARG 444 H 0.13 0.70 0.16 -0.55 8.46 8.90 1x75B1 ARG 444 HA 0.00 0.08 0.67 -0.75 4.34 4.34 1x75B1 ARG 444 HB2 -0.10 -0.04 0.03 -0.04 1.90 1.75 1x75B1 ARG 444 HB3 -0.10 0.14 -0.28 -0.04 1.80 1.52 1x75B1 ARG 444 HG2 -0.18 0.07 -0.13 -0.04 1.67 1.39 1x75B1 ARG 444 HG3 -0.20 -0.05 0.13 -0.04 1.67 1.51 1x75B1 ARG 444 HD2 -0.30 -0.06 -0.04 -0.04 3.22 2.79 1x75B1 ARG 444 HD3 -0.40 0.12 -0.21 -0.04 3.22 2.69 1x75B1 ASP 445 H 0.04 0.10 0.04 -0.55 8.40 8.03 1x75B1 ASP 445 HA 0.03 0.03 0.30 -0.75 4.63 4.24 1x75B1 ASP 445 HB2 0.07 0.24 0.56 -0.04 2.71 3.54 1x75B1 ASP 445 HB3 0.03 -0.04 0.23 -0.04 2.70 2.89 1x75B1 GLY 446 H 0.06 0.05 0.04 -0.55 8.43 8.04 1x75B1 GLY 446 HA2 0.07 -0.01 0.31 -0.51 4.01 3.87 1x75B1 GLY 446 HA3 0.05 0.11 0.41 -0.51 4.01 4.07 1x75B1 LEU 447 H 0.12 0.07 -0.74 -0.55 8.37 7.27 1x75B1 LEU 447 HA 0.09 0.23 0.80 -0.75 4.35 4.72 1x75B1 LEU 447 HB2 0.12 0.09 -0.14 -0.04 1.64 1.67 1x75B1 LEU 447 HB3 -0.08 -0.01 -0.12 -0.04 1.64 1.39 1x75B1 LEU 447 HG 0.04 -0.02 -0.79 -0.04 1.64 0.83 1x75B1 LEU 447 HD13 0.00 0.01 -0.10 -0.04 0.93 0.80 1x75B1 LEU 447 HD23 -0.00 0.00 -0.20 -0.04 0.89 0.65 1x75B1 TYR 448 H 0.19 0.56 0.22 -0.55 8.29 8.71 1x75B1 TYR 448 HA 0.17 0.23 0.77 -0.75 4.56 4.97 1x75B1 TYR 448 HB2 0.09 -0.02 -0.10 -0.04 3.06 2.98 1x75B1 TYR 448 HB3 0.15 -0.00 0.00 -0.04 2.98 3.09 1x75B1 TYR 448 HD2 0.09 -0.01 -0.31 -0.04 7.15 6.88 1x75B1 TYR 448 HE2 0.02 -0.04 -0.12 -0.04 6.85 6.67 1x75B1 TYR 449 H -0.12 0.64 0.22 -0.55 8.29 8.47 1x75B1 TYR 449 HA 0.09 0.23 0.98 -0.75 4.56 5.11 1x75B1 TYR 449 HB2 -0.14 -0.08 0.22 -0.04 3.06 3.01 1x75B1 TYR 449 HB3 -0.08 0.11 0.09 -0.04 2.98 3.05 1x75B1 TYR 449 HD2 -0.10 0.07 -0.07 -0.04 7.15 7.02 1x75B1 TYR 449 HE2 -0.07 0.03 -0.03 -0.04 6.85 6.74 1x75B1 LEU 450 H 0.29 0.35 0.09 -0.55 8.37 8.55 1x75B1 LEU 450 HA 0.27 -0.02 0.57 -0.75 4.35 4.41 1x75B1 LEU 450 HB2 0.28 0.17 -0.05 -0.04 1.64 2.00 1x75B1 LEU 450 HB3 0.19 -0.08 -0.03 -0.04 1.64 1.68 1x75B1 LEU 450 HG 0.41 0.03 -0.11 -0.04 1.64 1.93 1x75B1 LEU 450 HD13 0.05 0.06 -0.11 -0.04 0.93 0.89 1x75B1 LEU 450 HD23 0.17 -0.03 -0.08 -0.04 0.89 0.91 1x75B1 THR 451 H 0.17 0.02 0.20 -0.55 8.28 8.13 1x75B1 THR 451 HA -0.08 0.28 0.72 -0.75 4.39 4.56 1x75B1 THR 451 HB -0.16 -0.08 0.17 -0.04 4.32 4.22 1x75B1 THR 451 HG23 -0.54 0.06 0.02 -0.04 1.22 0.72 1x75B1 GLU 452 H -0.02 0.22 0.15 -0.55 8.60 8.41 1x75B1 GLU 452 HA 0.08 0.17 0.39 -0.75 4.29 4.18 1x75B1 GLU 452 HB2 0.06 0.09 0.11 -0.04 2.09 2.32 1x75B1 GLU 452 HB3 0.01 -0.05 0.13 -0.04 1.99 2.05 1x75B1 GLU 452 HG2 0.02 -0.01 -0.10 -0.04 2.34 2.21 1x75B1 GLU 452 HG3 0.04 -0.01 -0.01 -0.04 2.34 2.32 1x75B1 GLN 453 H 0.03 0.06 -0.21 -0.55 8.47 7.80 1x75B1 GLN 453 HA 0.03 0.11 0.36 -0.75 4.36 4.11 1x75B1 GLN 453 HB2 0.03 0.03 0.07 -0.04 2.15 2.24 1x75B1 GLN 453 HB3 0.15 -0.06 0.03 -0.04 2.02 2.10 1x75B1 GLN 453 HG2 0.10 0.02 -0.27 -0.04 2.40 2.21 1x75B1 GLN 453 HG3 0.03 0.02 -0.00 -0.04 2.39 2.40 1x75B1 GLN 453 HE21 0.06 0.03 -0.02 -0.04 6.97 6.99 1x75B1 GLN 453 HE22 0.06 0.01 -0.04 -0.04 7.69 7.68 1x75B1 GLN 454 H 0.10 0.06 -0.22 -0.55 8.47 7.87 1x75B1 GLN 454 HA 0.03 0.09 0.50 -0.75 4.36 4.22 1x75B1 GLN 454 HB2 0.09 0.03 0.14 -0.04 2.15 2.37 1x75B1 GLN 454 HB3 0.00 0.03 0.03 -0.04 2.02 2.05 1x75B1 GLN 454 HG2 -0.14 0.09 0.03 -0.04 2.40 2.33 1x75B1 GLN 454 HG3 0.12 -0.11 0.05 -0.04 2.39 2.41 1x75B1 GLN 454 HE21 -0.16 -0.03 0.08 -0.04 6.97 6.82 1x75B1 GLN 454 HE22 -0.67 0.57 0.15 -0.04 7.69 7.70 1x75B1 ALA 455 H 0.07 0.47 -0.20 -0.55 8.40 8.20 1x75B1 ALA 455 HA 0.01 0.06 0.34 -0.75 4.34 4.00 1x75B1 ALA 455 HB3 0.07 0.05 0.05 -0.04 1.41 1.54 1x75B1 GLN 456 H 0.03 0.37 -0.34 -0.55 8.47 7.99 1x75B1 GLN 456 HA 0.01 0.01 0.33 -0.75 4.36 3.96 1x75B1 GLN 456 HB2 0.02 0.02 0.10 -0.04 2.15 2.25 1x75B1 GLN 456 HB3 0.02 0.20 0.15 -0.04 2.02 2.35 1x75B1 GLN 456 HG2 0.01 -0.02 -0.04 -0.04 2.40 2.30 1x75B1 GLN 456 HG3 0.00 -0.01 -0.26 -0.04 2.39 2.09 1x75B1 GLN 456 HE21 0.01 -0.02 -0.04 -0.04 6.97 6.87 1x75B1 GLN 456 HE22 0.00 0.01 -0.06 -0.04 7.69 7.60 1x75B1 ALA 457 H 0.01 0.36 -0.16 -0.55 8.40 8.06 1x75B1 ALA 457 HA -0.01 -0.00 0.34 -0.75 4.34 3.91 1x75B1 ALA 457 HB3 -0.01 0.03 0.09 -0.04 1.41 1.48 1x75B1 ILE 458 H -0.03 0.46 -0.30 -0.55 8.25 7.82 1x75B1 ILE 458 HA -0.06 -0.00 0.44 -0.75 4.18 3.80 1x75B1 ILE 458 HB -0.07 0.15 0.11 -0.04 1.89 2.04 1x75B1 ILE 458 HG12 -0.13 -0.05 -0.08 -0.04 1.49 1.19 1x75B1 ILE 458 HG13 -0.09 0.03 -0.09 -0.04 1.21 1.02 1x75B1 ILE 458 HG23 -0.13 -0.01 -0.12 -0.04 0.93 0.62 1x75B1 ILE 458 HD13 -0.19 0.01 -0.07 -0.04 0.88 0.58 1x75B1 LEU 459 H -0.02 0.47 -0.15 -0.55 8.37 8.13 1x75B1 LEU 459 HA -0.02 0.05 0.48 -0.75 4.35 4.10 1x75B1 LEU 459 HB2 -0.00 0.09 0.15 -0.04 1.64 1.84 1x75B1 LEU 459 HB3 -0.00 -0.09 0.04 -0.04 1.64 1.55 1x75B1 LEU 459 HG -0.00 0.13 -0.03 -0.04 1.64 1.69 1x75B1 LEU 459 HD13 0.02 -0.05 -0.13 -0.04 0.93 0.73 1x75B1 LEU 459 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.80 1x75B1 ASP 460 H -0.01 0.38 -0.31 -0.55 8.40 7.91 1x75B1 ASP 460 HA -0.01 0.06 0.50 -0.75 4.63 4.43 1x75B1 ASP 460 HB2 -0.01 0.07 0.03 -0.04 2.71 2.76 1x75B1 ASP 460 HB3 -0.01 -0.10 0.09 -0.04 2.70 2.64 1x75B1 LEU 461 H -0.03 0.31 -0.55 -0.55 8.37 7.55 1x75B1 LEU 461 HA -0.02 -0.05 0.42 -0.75 4.35 3.94 1x75B1 LEU 461 HB2 -0.04 0.31 0.10 -0.04 1.64 1.97 1x75B1 LEU 461 HB3 -0.03 -0.07 -0.19 -0.04 1.64 1.30 1x75B1 LEU 461 HG -0.04 0.09 0.03 -0.04 1.64 1.68 1x75B1 LEU 461 HD13 -0.05 -0.01 -0.04 -0.04 0.93 0.79 1x75B1 LEU 461 HD23 -0.02 -0.03 0.01 -0.04 0.89 0.81 1x75B1 ARG 462 H -0.01 0.09 0.18 -0.55 8.46 8.17 1x75B1 ARG 462 HA -0.01 0.20 0.78 -0.75 4.34 4.55 1x75B1 ARG 462 HB2 -0.01 -0.06 0.15 -0.04 1.90 1.95 1x75B1 ARG 462 HB3 -0.01 -0.08 0.08 -0.04 1.80 1.75 1x75B1 ARG 462 HG2 -0.01 0.00 0.00 -0.04 1.67 1.63 1x75B1 ARG 462 HG3 -0.01 0.00 -0.02 -0.04 1.67 1.60 1x75B1 ARG 462 HD2 -0.00 0.00 0.02 -0.04 3.22 3.20 1x75B1 ARG 462 HD3 -0.00 0.00 0.02 -0.04 3.22 3.19 1x75B1 LEU 463 H -0.01 0.23 0.14 -0.55 8.37 8.18 1x75B1 LEU 463 HA -0.02 0.13 0.29 -0.75 4.35 4.00 1x75B1 LEU 463 HB2 -0.01 -0.05 0.12 -0.04 1.64 1.66 1x75B1 LEU 463 HB3 -0.01 0.01 -0.02 -0.04 1.64 1.57 1x75B1 LEU 463 HG -0.01 0.06 0.11 -0.04 1.64 1.75 1x75B1 LEU 463 HD13 -0.01 0.01 0.03 -0.04 0.93 0.91 1x75B1 LEU 463 HD23 -0.02 0.02 0.01 -0.04 0.89 0.86 1x75B1 GLN 464 H -0.01 0.11 -0.24 -0.55 8.47 7.78 1x75B1 GLN 464 HA -0.01 0.04 0.38 -0.75 4.36 4.02 1x75B1 GLN 464 HB2 -0.00 -0.00 0.10 -0.04 2.15 2.20 1x75B1 GLN 464 HB3 -0.00 0.01 0.09 -0.04 2.02 2.07 1x75B1 GLN 464 HG2 -0.00 -0.04 -0.07 -0.04 2.40 2.24 1x75B1 GLN 464 HG3 -0.00 0.03 -0.31 -0.04 2.39 2.08 1x75B1 GLN 464 HE21 -0.00 0.02 -0.02 -0.04 6.97 6.93 1x75B1 GLN 464 HE22 -0.00 0.02 -0.04 -0.04 7.69 7.63 1x75B1 LYS 465 H -0.01 0.73 -0.34 -0.55 8.42 8.25 1x75B1 LYS 465 HA 0.01 -0.00 0.45 -0.75 4.32 4.02 1x75B1 LYS 465 HB2 -0.01 0.24 0.08 -0.04 1.87 2.14 1x75B1 LYS 465 HB3 -0.00 0.00 0.08 -0.04 1.79 1.83 1x75B1 LYS 465 HG2 -0.00 -0.08 0.02 -0.04 1.46 1.35 1x75B1 LYS 465 HG3 -0.01 -0.01 0.06 -0.04 1.46 1.45 1x75B1 LYS 465 HD2 -0.00 0.05 0.03 -0.04 1.69 1.72 1x75B1 LYS 465 HD3 0.00 -0.03 0.00 -0.04 1.68 1.61 1x75B1 LYS 465 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.96 1x75B1 LYS 465 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.94 1x75B1 LEU 466 H -0.01 0.46 -0.53 -0.55 8.37 7.75 1x75B1 LEU 466 HA -0.01 0.13 0.65 -0.75 4.35 4.36 1x75B1 LEU 466 HB2 -0.02 0.24 0.15 -0.04 1.64 1.97 1x75B1 LEU 466 HB3 -0.04 -0.09 0.04 -0.04 1.64 1.51 1x75B1 LEU 466 HG -0.05 -0.03 0.01 -0.04 1.64 1.54 1x75B1 LEU 466 HD13 -0.02 0.01 -0.20 -0.04 0.93 0.68 1x75B1 LEU 466 HD23 -0.03 -0.02 0.01 -0.04 0.89 0.81 1x75B1 THR 467 H 0.00 0.35 -0.12 -0.55 8.28 7.96 1x75B1 THR 467 HA -0.01 0.08 0.40 -0.75 4.39 4.10 1x75B1 THR 467 HB 0.00 -0.13 0.15 -0.04 4.32 4.31 1x75B1 THR 467 HG23 -0.00 0.03 0.12 -0.04 1.22 1.33 1x75B1 GLY 468 H 0.00 0.13 0.19 -0.55 8.43 8.20 1x75B1 GLY 468 HA2 0.03 0.17 0.43 -0.51 4.01 4.13 1x75B1 GLY 468 HA3 0.02 0.06 0.39 -0.51 4.01 3.96 1x75B1 LEU 469 H 0.02 0.12 0.03 -0.55 8.37 7.99 1x75B1 LEU 469 HA 0.02 0.09 0.39 -0.75 4.35 4.09 1x75B1 GLU 470 H 0.03 0.06 -0.53 -0.55 8.60 7.61 1x75B1 GLU 470 HA 0.01 0.04 0.47 -0.75 4.29 4.05 1x75B1 GLU 470 HB2 0.02 0.12 -0.07 -0.04 2.09 2.13 1x75B1 GLU 470 HB3 0.02 0.03 0.02 -0.04 1.99 2.01 1x75B1 GLU 470 HG2 0.01 -0.14 -0.03 -0.04 2.34 2.13 1x75B1 GLU 470 HG3 0.01 0.16 -0.02 -0.04 2.34 2.44 1x75B1 HIS 471 H 0.12 0.46 -0.19 -0.55 8.41 8.25 1x75B1 HIS 471 HA -0.03 0.09 0.47 -0.75 4.63 4.41 1x75B1 HIS 471 HB2 -0.02 0.19 0.10 -0.04 3.26 3.48 1x75B1 HIS 471 HB3 -0.02 0.07 0.19 -0.04 3.20 3.41 1x75B1 HIS 471 HD2 -0.02 -0.03 -0.06 -0.04 6.97 6.81 1x75B1 HIS 471 HE1 -0.06 -0.02 -0.03 -0.04 7.75 7.59 1x75B1 GLU 472 H 0.04 0.37 -0.21 -0.55 8.60 8.25 1x75B1 GLU 472 HA -0.10 0.03 0.39 -0.75 4.29 3.86 1x75B1 LYS 473 H -0.02 0.40 -0.19 -0.55 8.42 8.06 1x75B1 LYS 473 HA -0.01 0.01 0.44 -0.75 4.32 4.00 1x75B1 LYS 473 HB2 -0.01 0.13 0.11 -0.04 1.87 2.05 1x75B1 LYS 473 HB3 -0.01 -0.04 0.06 -0.04 1.79 1.76 1x75B1 LYS 473 HG2 -0.00 -0.05 0.04 -0.04 1.46 1.41 1x75B1 LYS 473 HG3 -0.00 0.27 0.13 -0.04 1.46 1.82 1x75B1 LEU 474 H -0.07 0.41 -0.34 -0.55 8.37 7.82 1x75B1 LEU 474 HA -0.03 0.03 0.49 -0.75 4.35 4.08 1x75B1 LEU 474 HB2 -0.16 0.18 0.19 -0.04 1.64 1.82 1x75B1 LEU 474 HB3 -0.10 -0.03 -0.00 -0.04 1.64 1.46 1x75B1 LEU 474 HG -0.04 0.19 0.10 -0.04 1.64 1.85 1x75B1 LEU 474 HD13 -0.05 -0.01 -0.00 -0.04 0.93 0.83 1x75B1 LEU 474 HD23 -0.03 -0.03 0.00 -0.04 0.89 0.79 1x75B1 LEU 475 H -0.16 0.44 0.02 -0.55 8.37 8.12 1x75B1 LEU 475 HA 0.01 0.01 0.39 -0.75 4.35 4.00 1x75B1 LEU 475 HB2 -0.10 0.09 0.13 -0.04 1.64 1.72 1x75B1 LEU 475 HB3 -0.04 -0.03 0.06 -0.04 1.64 1.59 1x75B1 LEU 475 HG -0.42 0.25 0.16 -0.04 1.64 1.59 1x75B1 LEU 475 HD13 -0.30 -0.02 -0.05 -0.04 0.93 0.52 1x75B1 LEU 475 HD23 -0.17 -0.01 0.01 -0.04 0.89 0.68 1x75B1 ASP 476 H -0.03 0.50 -0.37 -0.55 8.40 7.95 1x75B1 ASP 476 HA -0.00 0.06 0.59 -0.75 4.63 4.53 1x75B1 ASP 476 HB2 -0.01 0.06 0.14 -0.04 2.71 2.86 1x75B1 ASP 476 HB3 -0.01 -0.05 0.00 -0.04 2.70 2.60 1x75B1 GLU 477 H 0.01 0.61 -0.01 -0.55 8.60 8.66 1x75B1 GLU 477 HA 0.01 0.01 0.48 -0.75 4.29 4.03 1x75B1 GLU 477 HB2 0.01 0.03 0.16 -0.04 2.09 2.25 1x75B1 GLU 477 HB3 0.03 0.08 0.18 -0.04 1.99 2.24 1x75B1 GLU 477 HG2 0.03 -0.04 -0.13 -0.04 2.34 2.16 1x75B1 GLU 477 HG3 0.01 -0.04 0.08 -0.04 2.34 2.35 1x75B1 TYR 478 H 0.12 0.68 -0.12 -0.55 8.29 8.42 1x75B1 TYR 478 HA -0.02 -0.03 0.38 -0.75 4.56 4.14 1x75B1 TYR 478 HB2 -0.05 0.02 0.03 -0.04 3.06 3.01 1x75B1 TYR 478 HB3 -0.05 0.12 0.11 -0.04 2.98 3.12 1x75B1 TYR 478 HD2 -0.03 -0.02 -0.02 -0.04 7.15 7.04 1x75B1 TYR 478 HE2 -0.02 0.02 -0.12 -0.04 6.85 6.70 1x75B1 LYS 479 H 0.02 0.51 -0.21 -0.55 8.42 8.19 1x75B1 LYS 479 HA -0.25 0.05 0.41 -0.75 4.32 3.77 1x75B1 LYS 479 HB2 -0.03 0.10 0.18 -0.04 1.87 2.08 1x75B1 LYS 479 HB3 -0.06 -0.06 0.05 -0.04 1.79 1.69 1x75B1 LYS 479 HG2 -0.03 -0.02 0.05 -0.04 1.46 1.42 1x75B1 LYS 479 HG3 0.04 0.22 0.17 -0.04 1.46 1.85 1x75B1 GLU 480 H -0.04 0.47 -0.24 -0.55 8.60 8.25 1x75B1 GLU 480 HA -0.04 0.02 0.48 -0.75 4.29 3.99 1x75B1 GLU 480 HB2 -0.01 0.12 0.23 -0.04 2.09 2.38 1x75B1 GLU 480 HB3 -0.02 -0.08 0.05 -0.04 1.99 1.90 1x75B1 GLU 480 HG2 -0.02 -0.06 0.05 -0.04 2.34 2.27 1x75B1 GLU 480 HG3 -0.01 0.43 0.15 -0.04 2.34 2.86 1x75B1 LEU 481 H -0.04 0.70 0.03 -0.55 8.37 8.51 1x75B1 LEU 481 HA -0.03 -0.06 0.47 -0.75 4.35 3.98 1x75B1 LEU 481 HB2 -0.03 0.19 0.22 -0.04 1.64 1.98 1x75B1 LEU 481 HB3 -0.02 -0.02 0.05 -0.04 1.64 1.62 1x75B1 LEU 481 HG 0.01 -0.06 0.11 -0.04 1.64 1.65 1x75B1 LEU 481 HD13 0.01 0.05 0.04 -0.04 0.93 0.98 1x75B1 LEU 481 HD23 0.06 -0.01 -0.03 -0.04 0.89 0.87 1x75B1 LEU 482 H -0.21 0.54 -0.26 -0.55 8.37 7.89 1x75B1 LEU 482 HA -0.14 -0.04 0.44 -0.75 4.35 3.87 1x75B1 LEU 482 HB2 -0.22 0.18 0.16 -0.04 1.64 1.71 1x75B1 LEU 482 HB3 -0.17 -0.01 0.07 -0.04 1.64 1.49 1x75B1 LEU 482 HG -0.87 0.22 -0.03 -0.04 1.64 0.91 1x75B1 LEU 482 HD13 -0.38 -0.01 0.00 -0.04 0.93 0.50 1x75B1 LEU 482 HD23 -0.31 -0.05 0.02 -0.04 0.89 0.51 1x75B1 ASP 483 H -0.08 0.44 -0.25 -0.55 8.40 7.96 1x75B1 ASP 483 HA -0.05 0.05 0.55 -0.75 4.63 4.43 1x75B1 ASP 483 HB2 -0.04 0.14 0.24 -0.04 2.71 3.01 1x75B1 ASP 483 HB3 -0.03 -0.09 0.04 -0.04 2.70 2.58 1x75B1 GLN 484 H -0.04 0.52 0.00 -0.55 8.47 8.40 1x75B1 GLN 484 HA -0.01 0.01 0.43 -0.75 4.36 4.02 1x75B1 GLN 484 HB2 -0.02 0.07 0.15 -0.04 2.15 2.31 1x75B1 GLN 484 HB3 -0.01 -0.05 0.04 -0.04 2.02 1.96 1x75B1 GLN 484 HG2 -0.01 -0.05 0.02 -0.04 2.40 2.33 1x75B1 GLN 484 HG3 -0.02 0.31 0.04 -0.04 2.39 2.68 1x75B1 GLN 484 HE21 -0.00 -0.03 -0.03 -0.04 6.97 6.88 1x75B1 GLN 484 HE22 -0.01 0.00 -0.08 -0.04 7.69 7.57 1x75B1 ILE 485 H -0.03 0.70 -0.06 -0.55 8.25 8.31 1x75B1 ILE 485 HA -0.02 -0.03 0.36 -0.75 4.18 3.74 1x75B1 ILE 485 HB -0.04 0.12 0.13 -0.04 1.89 2.06 1x75B1 ILE 485 HG12 -0.01 -0.09 0.02 -0.04 1.49 1.37 1x75B1 ILE 485 HG13 -0.03 0.31 0.10 -0.04 1.21 1.55 1x75B1 ILE 485 HG23 -0.02 -0.02 -0.23 -0.04 0.93 0.62 1x75B1 ILE 485 HD13 -0.02 -0.00 -0.09 -0.04 0.88 0.73 1x75B1 ALA 486 H -0.03 0.48 -0.22 -0.55 8.40 8.08 1x75B1 ALA 486 HA -0.02 -0.02 0.34 -0.75 4.34 3.90 1x75B1 ALA 486 HB3 -0.02 0.06 0.12 -0.04 1.41 1.53 1x75B1 GLU 487 H -0.01 0.48 -0.21 -0.55 8.60 8.31 1x75B1 GLU 487 HA -0.01 -0.00 0.43 -0.75 4.29 3.96 1x75B1 GLU 487 HB2 -0.01 0.16 0.19 -0.04 2.09 2.39 1x75B1 GLU 487 HB3 -0.00 0.02 0.09 -0.04 1.99 2.05 1x75B1 GLU 487 HG2 -0.00 -0.01 0.06 -0.04 2.34 2.34 1x75B1 GLU 487 HG3 -0.00 -0.03 0.02 -0.04 2.34 2.29 1x75B1 LEU 488 H -0.01 0.73 -0.09 -0.55 8.37 8.46 1x75B1 LEU 488 HA 0.01 -0.03 0.45 -0.75 4.35 4.02 1x75B1 LEU 488 HB2 -0.00 0.22 0.21 -0.04 1.64 2.02 1x75B1 LEU 488 HB3 0.01 -0.09 0.02 -0.04 1.64 1.53 1x75B1 LEU 488 HG 0.00 0.11 -0.01 -0.04 1.64 1.71 1x75B1 LEU 488 HD13 0.00 -0.04 -0.24 -0.04 0.93 0.62 1x75B1 LEU 488 HD23 0.02 -0.01 0.02 -0.04 0.89 0.87 1x75B1 LEU 489 H -0.00 0.59 -0.09 -0.55 8.37 8.32 1x75B1 LEU 489 HA 0.00 0.01 0.51 -0.75 4.35 4.12 1x75B1 LEU 489 HB2 -0.01 0.13 0.11 -0.04 1.64 1.83 1x75B1 LEU 489 HB3 -0.00 -0.03 0.00 -0.04 1.64 1.57 1x75B1 LEU 489 HG -0.01 0.09 -0.01 -0.04 1.64 1.68 1x75B1 LEU 489 HD13 -0.01 0.01 -0.06 -0.04 0.93 0.82 1x75B1 LEU 489 HD23 -0.00 -0.01 -0.00 -0.04 0.89 0.83 1x75B1 ARG 490 H -0.00 0.46 -0.26 -0.55 8.46 8.12 1x75B1 ARG 490 HA -0.00 0.02 0.44 -0.75 4.34 4.05 1x75B1 ILE 491 H 0.00 0.31 -0.38 -0.55 8.25 7.64 1x75B1 ILE 491 HA 0.01 0.04 0.54 -0.75 4.18 4.02 1x75B1 ILE 491 HB 0.01 0.14 0.18 -0.04 1.89 2.18 1x75B1 ILE 491 HG23 0.01 -0.02 -0.08 -0.04 0.93 0.81 1x75B1 LEU 492 H 0.01 0.51 0.02 -0.55 8.37 8.36 1x75B1 LEU 492 HA 0.01 0.01 0.38 -0.75 4.35 4.00 1x75B1 LEU 492 HB2 0.01 0.06 0.14 -0.04 1.64 1.80 1x75B1 LEU 492 HB3 0.01 -0.03 0.06 -0.04 1.64 1.64 1x75B1 LEU 492 HG 0.02 0.05 0.02 -0.04 1.64 1.68 1x75B1 LEU 492 HD13 0.01 -0.03 0.00 -0.04 0.93 0.87 1x75B1 LEU 492 HD23 0.02 -0.02 0.02 -0.04 0.89 0.87 1x75B1 GLY 493 H 0.00 0.08 -1.02 -0.55 8.43 6.95 1x75B1 GLY 493 HA2 0.00 -0.01 0.48 -0.51 4.01 3.98 1x75B1 GLY 493 HA3 0.00 -0.01 0.29 -0.51 4.01 3.78 1x75B1 SER 494 H 0.00 0.53 0.06 -0.55 8.46 8.51 1x75B1 SER 494 HA 0.00 -0.01 0.19 -0.75 4.49 3.93 1x75B1 SER 494 HB2 0.00 -0.03 0.12 -0.04 3.95 4.00 1x75B1 SER 494 HB3 0.00 0.06 0.15 -0.04 3.93 4.11