============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 13 0.840 -15.837 34.218 10.487 -99.200 -91.000 TYR 14 0.840 -11.531 31.725 11.198 -99.200 -91.000 HIS 45 0.900 -13.699 31.898 31.792 -99.200 -91.000 PHE 54 1.000 -9.693 27.920 23.060 -99.200 -91.000 HIS 59 0.900 0.681 31.693 31.834 -99.200 -91.000 HIS 64 0.900 2.783 33.419 19.841 -99.200 -91.000 HIS 77 0.900 -6.718 46.313 4.867 -99.200 -91.000 PHE 83 1.000 -10.752 41.473 17.669 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j1vA1 VAL 374 HA 0.01 -0.08 0.23 -0.75 4.13 3.54 1j1vA1 VAL 374 HB 0.02 0.03 -0.10 -0.04 2.12 2.04 1j1vA1 VAL 374 HG13 0.02 -0.01 -0.15 -0.04 0.97 0.79 1j1vA1 VAL 374 HG23 -0.01 0.04 0.02 -0.04 0.95 0.96 1j1vA1 THR 375 H 0.03 0.09 0.13 -0.55 8.28 7.98 1j1vA1 THR 375 HA 0.10 0.28 0.95 -0.75 4.39 4.96 1j1vA1 THR 375 HB 0.04 -0.08 0.13 -0.04 4.32 4.37 1j1vA1 THR 375 HG23 0.03 0.05 -0.02 -0.04 1.22 1.24 1j1vA1 ILE 376 H 0.05 0.20 0.18 -0.55 8.25 8.13 1j1vA1 ILE 376 HA 0.07 0.16 0.38 -0.75 4.18 4.04 1j1vA1 ILE 376 HB -0.09 -0.05 0.13 -0.04 1.89 1.84 1j1vA1 ILE 376 HG12 0.09 0.07 0.03 -0.04 1.49 1.65 1j1vA1 ILE 376 HG13 -0.07 -0.04 0.11 -0.04 1.21 1.17 1j1vA1 ILE 376 HG23 -0.04 0.03 -0.07 -0.04 0.93 0.81 1j1vA1 ILE 376 HD13 -0.24 0.01 -0.04 -0.04 0.88 0.57 1j1vA1 ASP 377 H -0.03 0.09 -0.09 -0.55 8.40 7.82 1j1vA1 ASP 377 HA -0.08 0.12 0.38 -0.75 4.63 4.29 1j1vA1 ASP 377 HB2 -0.04 0.00 0.12 -0.04 2.71 2.75 1j1vA1 ASP 377 HB3 -0.02 0.01 0.01 -0.04 2.70 2.66 1j1vA1 ASN 378 H 0.00 0.07 -0.47 -0.55 8.53 7.59 1j1vA1 ASN 378 HA 0.00 0.03 0.43 -0.75 4.76 4.48 1j1vA1 ASN 378 HB2 0.01 -0.13 0.13 -0.04 2.88 2.84 1j1vA1 ASN 378 HB3 0.01 0.18 0.11 -0.04 2.79 3.06 1j1vA1 ASN 378 HD21 0.00 0.04 0.02 -0.04 7.03 7.06 1j1vA1 ASN 378 HD22 0.00 -0.07 0.03 -0.04 7.74 7.66 1j1vA1 ILE 379 H 0.03 0.44 -0.06 -0.55 8.25 8.11 1j1vA1 ILE 379 HA 0.03 0.03 0.40 -0.75 4.18 3.89 1j1vA1 ILE 379 HB 0.10 0.07 0.20 -0.04 1.89 2.22 1j1vA1 ILE 379 HG12 0.03 -0.00 -0.06 -0.04 1.49 1.42 1j1vA1 ILE 379 HG13 0.05 0.10 -0.05 -0.04 1.21 1.27 1j1vA1 ILE 379 HG23 0.13 0.02 -0.09 -0.04 0.93 0.95 1j1vA1 ILE 379 HD13 0.08 -0.02 -0.25 -0.04 0.88 0.65 1j1vA1 GLN 380 H 0.01 0.60 -0.11 -0.55 8.47 8.42 1j1vA1 GLN 380 HA 0.10 0.09 0.37 -0.75 4.36 4.16 1j1vA1 GLN 380 HB2 -0.09 0.03 0.15 -0.04 2.15 2.20 1j1vA1 GLN 380 HB3 -0.08 -0.08 0.03 -0.04 2.02 1.86 1j1vA1 GLN 380 HG2 -0.30 0.05 0.01 -0.04 2.40 2.12 1j1vA1 GLN 380 HG3 -0.21 0.13 0.04 -0.04 2.39 2.31 1j1vA1 GLN 380 HE21 -0.87 0.45 0.11 -0.04 6.97 6.62 1j1vA1 GLN 380 HE22 -2.88 -0.01 -0.10 -0.04 7.69 4.66 1j1vA1 LYS 381 H 0.00 0.50 -0.12 -0.55 8.42 8.25 1j1vA1 LYS 381 HA 0.02 -0.04 0.45 -0.75 4.32 3.99 1j1vA1 LYS 381 HB2 0.01 0.09 0.18 -0.04 1.87 2.11 1j1vA1 LYS 381 HB3 0.01 -0.05 0.06 -0.04 1.79 1.77 1j1vA1 LYS 381 HG2 -0.01 -0.10 0.06 -0.04 1.46 1.37 1j1vA1 LYS 381 HG3 -0.01 0.32 0.16 -0.04 1.46 1.89 1j1vA1 LYS 381 HD2 -0.00 -0.00 -0.02 -0.04 1.69 1.63 1j1vA1 LYS 381 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.64 1j1vA1 LYS 381 HE2 -0.01 -0.04 0.01 -0.04 2.99 2.91 1j1vA1 LYS 381 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.89 1j1vA1 THR 382 H 0.03 0.64 -0.07 -0.55 8.28 8.33 1j1vA1 THR 382 HA 0.03 -0.03 0.38 -0.75 4.39 4.03 1j1vA1 THR 382 HB 0.01 0.10 0.17 -0.04 4.32 4.56 1j1vA1 THR 382 HG23 -0.02 -0.01 -0.07 -0.04 1.22 1.07 1j1vA1 VAL 383 H 0.07 0.74 -0.04 -0.55 8.24 8.46 1j1vA1 VAL 383 HA 0.09 -0.01 0.39 -0.75 4.13 3.85 1j1vA1 VAL 383 HB 0.16 0.04 0.11 -0.04 2.12 2.40 1j1vA1 VAL 383 HG13 0.35 0.04 -0.12 -0.04 0.97 1.20 1j1vA1 VAL 383 HG23 0.09 0.02 0.06 -0.04 0.95 1.09 1j1vA1 ALA 384 H 0.11 0.57 -0.24 -0.55 8.40 8.28 1j1vA1 ALA 384 HA 0.16 -0.02 0.21 -0.75 4.34 3.94 1j1vA1 ALA 384 HB3 0.07 0.04 -0.05 -0.04 1.41 1.43 1j1vA1 GLU 385 H 0.07 0.57 -0.09 -0.55 8.60 8.61 1j1vA1 GLU 385 HA 0.04 -0.01 0.45 -0.75 4.29 4.01 1j1vA1 GLU 385 HB2 0.04 0.09 0.17 -0.04 2.09 2.35 1j1vA1 GLU 385 HB3 0.06 0.08 0.11 -0.04 1.99 2.20 1j1vA1 GLU 385 HG2 0.02 -0.02 0.04 -0.04 2.34 2.34 1j1vA1 GLU 385 HG3 0.02 -0.06 0.05 -0.04 2.34 2.31 1j1vA1 TYR 386 H 0.14 0.65 -0.09 -0.55 8.29 8.44 1j1vA1 TYR 386 HA -0.10 -0.04 0.36 -0.75 4.56 4.03 1j1vA1 TYR 386 HB2 -0.12 0.05 0.12 -0.04 3.06 3.06 1j1vA1 TYR 386 HB3 -0.27 0.13 0.15 -0.04 2.98 2.95 1j1vA1 TYR 386 HD2 -0.87 0.03 -0.09 -0.04 7.15 6.17 1j1vA1 TYR 386 HE2 -0.24 -0.04 -0.03 -0.04 6.85 6.49 1j1vA1 TYR 387 H 0.19 0.54 -0.23 -0.55 8.29 8.24 1j1vA1 TYR 387 HA -0.04 0.09 0.74 -0.75 4.56 4.59 1j1vA1 TYR 387 HB2 0.09 0.07 0.05 -0.04 3.06 3.23 1j1vA1 TYR 387 HB3 0.05 -0.04 0.15 -0.04 2.98 3.10 1j1vA1 TYR 387 HD2 0.11 0.07 -0.00 -0.04 7.15 7.29 1j1vA1 TYR 387 HE2 0.14 -0.00 -0.05 -0.04 6.85 6.90 1j1vA1 LYS 388 H 0.04 0.48 -0.46 -0.55 8.42 7.92 1j1vA1 LYS 388 HA 0.03 0.02 0.39 -0.75 4.32 4.01 1j1vA1 LYS 388 HB2 0.03 0.10 -0.02 -0.04 1.87 1.94 1j1vA1 LYS 388 HB3 0.02 -0.12 0.21 -0.04 1.79 1.85 1j1vA1 LYS 388 HG2 -0.04 0.07 -0.17 -0.04 1.46 1.27 1j1vA1 LYS 388 HG3 -0.02 -0.11 -0.01 -0.04 1.46 1.28 1j1vA1 LYS 388 HD2 -0.01 -0.13 0.06 -0.04 1.69 1.57 1j1vA1 LYS 388 HD3 -0.01 0.25 0.16 -0.04 1.68 2.04 1j1vA1 LYS 388 HE2 -0.09 0.07 0.03 -0.04 2.99 2.96 1j1vA1 LYS 388 HE3 -0.04 -0.12 0.02 -0.04 2.99 2.81 1j1vA1 ILE 389 H 0.10 0.66 -0.01 -0.55 8.25 8.45 1j1vA1 ILE 389 HA 0.05 0.12 0.79 -0.75 4.18 4.38 1j1vA1 ILE 389 HB 0.05 -0.21 0.14 -0.04 1.89 1.82 1j1vA1 ILE 389 HG12 0.16 0.08 -0.11 -0.04 1.49 1.59 1j1vA1 ILE 389 HG13 0.09 -0.07 -0.29 -0.04 1.21 0.91 1j1vA1 ILE 389 HG23 0.06 0.10 -0.15 -0.04 0.93 0.90 1j1vA1 ILE 389 HD13 0.06 0.02 -0.07 -0.04 0.88 0.85 1j1vA1 LYS 390 H 0.04 0.10 0.14 -0.55 8.42 8.14 1j1vA1 LYS 390 HA 0.03 0.27 0.87 -0.75 4.32 4.73 1j1vA1 LYS 390 HB2 0.02 -0.09 0.09 -0.04 1.87 1.86 1j1vA1 LYS 390 HB3 0.02 -0.07 0.10 -0.04 1.79 1.79 1j1vA1 LYS 390 HG2 0.02 0.08 -0.06 -0.04 1.46 1.45 1j1vA1 LYS 390 HG3 0.02 0.02 -0.11 -0.04 1.46 1.35 1j1vA1 LYS 390 HD2 0.01 -0.02 0.00 -0.04 1.69 1.65 1j1vA1 LYS 390 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 1j1vA1 LYS 390 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 1j1vA1 LYS 390 HE3 0.01 0.05 -0.03 -0.04 2.99 2.98 1j1vA1 VAL 391 H 0.02 0.21 0.16 -0.55 8.24 8.08 1j1vA1 VAL 391 HA 0.02 0.19 0.37 -0.75 4.13 3.96 1j1vA1 VAL 391 HB -0.01 -0.06 0.11 -0.04 2.12 2.13 1j1vA1 VAL 391 HG13 -0.05 0.02 -0.12 -0.04 0.97 0.77 1j1vA1 VAL 391 HG23 0.00 0.04 -0.03 -0.04 0.95 0.92 1j1vA1 ALA 392 H 0.01 0.06 -0.21 -0.55 8.40 7.70 1j1vA1 ALA 392 HA -0.00 0.10 0.37 -0.75 4.34 4.05 1j1vA1 ALA 392 HB3 0.00 0.01 0.04 -0.04 1.41 1.42 1j1vA1 ASP 393 H 0.02 0.23 -0.40 -0.55 8.40 7.70 1j1vA1 ASP 393 HA 0.02 -0.03 0.39 -0.75 4.63 4.25 1j1vA1 ASP 393 HB2 0.04 0.26 0.11 -0.04 2.71 3.08 1j1vA1 ASP 393 HB3 0.03 0.04 -0.01 -0.04 2.70 2.72 1j1vA1 LEU 394 H 0.05 0.26 -0.27 -0.55 8.37 7.86 1j1vA1 LEU 394 HA 0.12 0.12 0.42 -0.75 4.35 4.25 1j1vA1 LEU 394 HB2 0.04 0.09 0.12 -0.04 1.64 1.86 1j1vA1 LEU 394 HB3 0.25 0.02 0.02 -0.04 1.64 1.89 1j1vA1 LEU 394 HG 0.09 -0.05 -0.04 -0.04 1.64 1.60 1j1vA1 LEU 394 HD13 0.15 -0.02 0.01 -0.04 0.93 1.02 1j1vA1 LEU 394 HD23 0.15 0.03 -0.19 -0.04 0.89 0.84 1j1vA1 LEU 395 H 0.03 0.14 -0.29 -0.55 8.37 7.70 1j1vA1 LEU 395 HA 0.07 0.11 0.38 -0.75 4.35 4.15 1j1vA1 LEU 395 HB2 -0.00 -0.00 0.06 -0.04 1.64 1.66 1j1vA1 LEU 395 HB3 -0.00 -0.10 0.01 -0.04 1.64 1.51 1j1vA1 LEU 395 HG -0.05 0.13 -0.01 -0.04 1.64 1.67 1j1vA1 LEU 395 HD13 -0.05 -0.04 -0.03 -0.04 0.93 0.77 1j1vA1 LEU 395 HD23 -0.14 -0.03 -0.03 -0.04 0.89 0.65 1j1vA1 SER 396 H 0.03 0.44 -0.02 -0.55 8.46 8.35 1j1vA1 SER 396 HA 0.02 -0.07 0.38 -0.75 4.49 4.07 1j1vA1 SER 396 HB2 0.01 -0.04 0.09 -0.04 3.95 3.98 1j1vA1 SER 396 HB3 0.02 0.19 0.14 -0.04 3.93 4.25 1j1vA1 LYS 397 H 0.01 0.02 0.15 -0.55 8.42 8.06 1j1vA1 LYS 397 HA 0.01 0.26 0.48 -0.75 4.32 4.32 1j1vA1 LYS 397 HB2 0.00 -0.09 0.06 -0.04 1.87 1.80 1j1vA1 LYS 397 HB3 0.00 -0.04 0.10 -0.04 1.79 1.82 1j1vA1 LYS 397 HG2 0.01 0.08 0.04 -0.04 1.46 1.55 1j1vA1 LYS 397 HG3 0.01 0.03 0.06 -0.04 1.46 1.52 1j1vA1 LYS 397 HD2 0.00 -0.05 0.02 -0.04 1.69 1.62 1j1vA1 LYS 397 HD3 0.00 -0.04 0.02 -0.04 1.68 1.62 1j1vA1 LYS 397 HE2 0.00 0.04 0.01 -0.04 2.99 3.01 1j1vA1 LYS 397 HE3 0.01 0.03 0.02 -0.04 2.99 3.01 1j1vA1 ARG 398 H 0.01 -0.02 -0.38 -0.55 8.46 7.52 1j1vA1 ARG 398 HA 0.00 -0.06 0.37 -0.75 4.34 3.89 1j1vA1 ARG 398 HB2 0.01 -0.03 0.07 -0.04 1.90 1.90 1j1vA1 ARG 398 HB3 0.01 0.14 0.01 -0.04 1.80 1.91 1j1vA1 ARG 398 HG2 0.00 -0.23 -0.10 -0.04 1.67 1.30 1j1vA1 ARG 398 HG3 0.00 -0.01 0.05 -0.04 1.67 1.67 1j1vA1 ARG 398 HD2 0.01 0.02 -0.01 -0.04 3.22 3.20 1j1vA1 ARG 398 HD3 0.01 0.06 -0.05 -0.04 3.22 3.19 1j1vA1 ARG 399 H -0.00 0.03 0.20 -0.55 8.46 8.13 1j1vA1 ARG 399 HA -0.01 0.34 0.81 -0.75 4.34 4.73 1j1vA1 ARG 399 HB2 -0.01 -0.08 0.08 -0.04 1.90 1.84 1j1vA1 ARG 399 HB3 -0.02 -0.03 0.10 -0.04 1.80 1.82 1j1vA1 ARG 399 HG2 -0.02 0.12 -0.06 -0.04 1.67 1.67 1j1vA1 ARG 399 HG3 -0.01 0.10 0.05 -0.04 1.67 1.76 1j1vA1 ARG 399 HD2 -0.02 -0.07 0.01 -0.04 3.22 3.10 1j1vA1 ARG 399 HD3 -0.04 -0.01 0.01 -0.04 3.22 3.14 1j1vA1 SER 400 H -0.00 0.01 -0.08 -0.55 8.46 7.84 1j1vA1 SER 400 HA -0.01 0.04 0.39 -0.75 4.49 4.16 1j1vA1 SER 400 HB2 -0.00 0.01 0.02 -0.04 3.95 3.94 1j1vA1 SER 400 HB3 -0.00 -0.01 0.06 -0.04 3.93 3.93 1j1vA1 ARG 401 H -0.01 0.14 0.22 -0.55 8.46 8.25 1j1vA1 ARG 401 HA -0.02 0.11 0.42 -0.75 4.34 4.10 1j1vA1 ARG 401 HB2 -0.01 0.02 0.18 -0.04 1.90 2.05 1j1vA1 ARG 401 HB3 -0.01 -0.00 0.08 -0.04 1.80 1.83 1j1vA1 ARG 401 HG2 -0.03 0.02 -0.03 -0.04 1.67 1.59 1j1vA1 ARG 401 HG3 -0.02 0.03 0.07 -0.04 1.67 1.71 1j1vA1 ARG 401 HD2 -0.01 -0.02 0.01 -0.04 3.22 3.16 1j1vA1 ARG 401 HD3 -0.01 0.02 -0.01 -0.04 3.22 3.18 1j1vA1 SER 402 H -0.01 0.02 -0.24 -0.55 8.46 7.68 1j1vA1 SER 402 HA -0.03 0.10 0.32 -0.75 4.49 4.13 1j1vA1 SER 402 HB2 -0.00 0.11 0.03 -0.04 3.95 4.05 1j1vA1 SER 402 HB3 -0.00 -0.03 0.07 -0.04 3.93 3.93 1j1vA1 VAL 403 H -0.02 0.27 -0.48 -0.55 8.24 7.46 1j1vA1 VAL 403 HA -0.04 0.27 0.99 -0.75 4.13 4.59 1j1vA1 VAL 403 HB 0.01 0.09 -0.08 -0.04 2.12 2.10 1j1vA1 VAL 403 HG13 0.01 -0.04 -0.19 -0.04 0.97 0.71 1j1vA1 VAL 403 HG23 0.00 0.00 -0.14 -0.04 0.95 0.78 1j1vA1 ALA 404 H -0.02 0.53 0.04 -0.55 8.40 8.40 1j1vA1 ALA 404 HA -0.01 0.15 0.38 -0.75 4.34 4.10 1j1vA1 ALA 404 HB3 -0.01 -0.04 -0.03 -0.04 1.41 1.28 1j1vA1 ARG 405 H -0.06 0.41 -0.13 -0.55 8.46 8.12 1j1vA1 ARG 405 HA -0.05 -0.00 0.42 -0.75 4.34 3.95 1j1vA1 ARG 405 HB2 -0.13 0.22 0.08 -0.04 1.90 2.03 1j1vA1 ARG 405 HB3 -0.13 -0.03 -0.10 -0.04 1.80 1.50 1j1vA1 ARG 405 HG2 -0.04 -0.08 0.03 -0.04 1.67 1.55 1j1vA1 ARG 405 HG3 -0.04 -0.05 -0.00 -0.04 1.67 1.54 1j1vA1 ARG 405 HD2 -0.03 0.00 -0.04 -0.04 3.22 3.11 1j1vA1 ARG 405 HD3 -0.03 0.02 -0.01 -0.04 3.22 3.16 1j1vA1 PRO 406 HA -0.36 0.03 0.33 -0.51 4.44 3.92 1j1vA1 PRO 406 HB2 -0.07 0.07 -0.04 -0.04 2.28 2.20 1j1vA1 PRO 406 HB3 -0.19 -0.00 -0.02 -0.04 2.02 1.77 1j1vA1 PRO 406 HG2 -0.22 0.20 0.07 -0.04 2.03 2.04 1j1vA1 PRO 406 HG3 -1.01 -0.04 -0.01 -0.04 2.03 0.93 1j1vA1 PRO 406 HD2 -0.13 -0.07 -0.56 -0.04 3.68 2.88 1j1vA1 PRO 406 HD3 -0.22 0.07 -0.09 -0.04 3.65 3.37 1j1vA1 ARG 407 H -0.03 0.43 -0.46 -0.55 8.46 7.84 1j1vA1 ARG 407 HA 0.10 -0.06 0.33 -0.75 4.34 3.95 1j1vA1 ARG 407 HB2 0.04 0.09 0.07 -0.04 1.90 2.06 1j1vA1 ARG 407 HB3 -0.00 0.01 0.11 -0.04 1.80 1.87 1j1vA1 ARG 407 HG2 -0.03 -0.10 -0.14 -0.04 1.67 1.36 1j1vA1 ARG 407 HG3 0.22 -0.03 0.10 -0.04 1.67 1.91 1j1vA1 ARG 407 HD2 0.03 -0.16 -0.05 -0.04 3.22 3.00 1j1vA1 ARG 407 HD3 0.11 0.08 0.01 -0.04 3.22 3.38 1j1vA1 GLN 408 H -0.04 0.61 -0.11 -0.55 8.47 8.39 1j1vA1 GLN 408 HA -0.09 -0.06 0.27 -0.75 4.36 3.74 1j1vA1 GLN 408 HB2 -0.03 0.11 0.19 -0.04 2.15 2.39 1j1vA1 GLN 408 HB3 -0.02 -0.10 0.16 -0.04 2.02 2.01 1j1vA1 GLN 408 HG2 0.01 -0.09 0.05 -0.04 2.40 2.32 1j1vA1 GLN 408 HG3 -0.01 0.31 0.10 -0.04 2.39 2.75 1j1vA1 GLN 408 HE21 0.19 -0.08 -0.04 -0.04 6.97 7.01 1j1vA1 GLN 408 HE22 0.18 -0.01 -0.04 -0.04 7.69 7.78 1j1vA1 ALA 410 HA 0.11 -0.16 0.15 -0.75 4.34 3.69 1j1vA1 ALA 410 HB3 0.27 0.01 0.05 -0.04 1.41 1.69 1j1vA1 ALA 412 HA 0.01 -0.13 0.30 -0.75 4.34 3.77 1j1vA1 ALA 412 HB3 0.05 0.00 -0.03 -0.04 1.41 1.39 1j1vA1 LEU 413 H 0.06 0.34 -0.87 -0.55 8.37 7.36 1j1vA1 LEU 413 HA 0.06 0.02 0.35 -0.75 4.35 4.02 1j1vA1 LEU 413 HB2 0.06 0.17 0.04 -0.04 1.64 1.86 1j1vA1 LEU 413 HB3 0.00 -0.06 -0.07 -0.04 1.64 1.48 1j1vA1 LEU 413 HG 0.08 0.04 -0.10 -0.04 1.64 1.62 1j1vA1 LEU 413 HD13 -0.03 0.01 -0.06 -0.04 0.93 0.81 1j1vA1 LEU 413 HD23 -0.25 -0.01 -0.06 -0.04 0.89 0.53 1j1vA1 ALA 414 H 0.06 0.65 0.31 -0.55 8.40 8.88 1j1vA1 ALA 414 HA 0.11 -0.02 0.33 -0.75 4.34 4.01 1j1vA1 ALA 414 HB3 0.14 0.00 0.01 -0.04 1.41 1.53 1j1vA1 LYS 415 H 0.04 0.16 -0.37 -0.55 8.42 7.70 1j1vA1 LYS 415 HA 0.07 0.08 0.37 -0.75 4.32 4.08 1j1vA1 LYS 415 HB2 0.03 -0.10 0.01 -0.04 1.87 1.78 1j1vA1 LYS 415 HB3 0.04 0.17 0.09 -0.04 1.79 2.04 1j1vA1 LYS 415 HG2 0.03 -0.08 -0.04 -0.04 1.46 1.33 1j1vA1 LYS 415 HG3 0.04 0.06 -0.17 -0.04 1.46 1.34 1j1vA1 LYS 415 HD2 0.05 0.16 0.05 -0.04 1.69 1.91 1j1vA1 LYS 415 HD3 0.04 -0.13 -0.07 -0.04 1.68 1.48 1j1vA1 LYS 415 HE2 0.03 -0.07 -0.02 -0.04 2.99 2.89 1j1vA1 LYS 415 HE3 0.03 0.06 -0.00 -0.04 2.99 3.03 1j1vA1 GLU 416 H 0.06 0.42 -0.10 -0.55 8.60 8.44 1j1vA1 GLU 416 HA 0.05 0.06 0.61 -0.75 4.29 4.26 1j1vA1 GLU 416 HB2 0.07 0.02 0.06 -0.04 2.09 2.20 1j1vA1 GLU 416 HB3 0.09 -0.07 0.03 -0.04 1.99 2.01 1j1vA1 GLU 416 HG2 0.11 0.19 0.04 -0.04 2.34 2.64 1j1vA1 GLU 416 HG3 0.29 -0.06 -0.08 -0.04 2.34 2.45 1j1vA1 LEU 417 H 0.03 0.64 -0.02 -0.55 8.37 8.49 1j1vA1 LEU 417 HA -0.00 0.12 0.80 -0.75 4.35 4.51 1j1vA1 LEU 417 HB2 0.01 0.20 0.04 -0.04 1.64 1.85 1j1vA1 LEU 417 HB3 0.01 -0.05 -0.08 -0.04 1.64 1.48 1j1vA1 LEU 417 HG -0.04 -0.00 -0.04 -0.04 1.64 1.52 1j1vA1 LEU 417 HD13 -0.08 -0.00 -0.14 -0.04 0.93 0.66 1j1vA1 LEU 417 HD23 -0.06 -0.03 -0.09 -0.04 0.89 0.67 1j1vA1 THR 418 H 0.05 0.40 -0.04 -0.55 8.28 8.14 1j1vA1 THR 418 HA -0.00 0.27 1.03 -0.75 4.39 4.93 1j1vA1 THR 418 HB 0.02 -0.17 0.21 -0.04 4.32 4.34 1j1vA1 THR 418 HG23 0.13 0.04 -0.13 -0.04 1.22 1.22 1j1vA1 ASN 419 H -0.16 0.11 0.14 -0.55 8.53 8.07 1j1vA1 ASN 419 HA -0.03 0.27 0.74 -0.75 4.76 4.99 1j1vA1 ASN 419 HB2 -0.15 -0.04 0.08 -0.04 2.88 2.73 1j1vA1 ASN 419 HB3 -0.07 -0.05 0.16 -0.04 2.79 2.80 1j1vA1 ASN 419 HD21 -0.04 0.05 -0.03 -0.04 7.03 6.97 1j1vA1 ASN 419 HD22 -0.07 -0.03 0.03 -0.04 7.74 7.62 1j1vA1 HIS 420 H -0.02 0.11 -0.22 -0.55 8.41 7.73 1j1vA1 HIS 420 HA 0.02 -0.00 0.51 -0.75 4.63 4.40 1j1vA1 HIS 420 HB2 0.05 0.09 -0.03 -0.04 3.26 3.33 1j1vA1 HIS 420 HB3 0.04 -0.06 -0.05 -0.04 3.20 3.09 1j1vA1 HIS 420 HD2 0.04 0.09 0.04 -0.04 6.97 7.10 1j1vA1 HIS 420 HE1 0.01 0.01 0.01 -0.04 7.75 7.74 1j1vA1 SER 421 H 0.11 0.02 0.17 -0.55 8.46 8.22 1j1vA1 SER 421 HA 0.04 0.22 0.46 -0.75 4.49 4.46 1j1vA1 SER 421 HB2 -0.00 -0.02 0.18 -0.04 3.95 4.07 1j1vA1 SER 421 HB3 0.02 0.12 0.16 -0.04 3.93 4.19 1j1vA1 LEU 422 H 0.02 0.17 0.17 -0.55 8.37 8.18 1j1vA1 LEU 422 HA 0.07 0.16 0.41 -0.75 4.35 4.24 1j1vA1 LEU 422 HB2 0.04 -0.02 0.13 -0.04 1.64 1.75 1j1vA1 LEU 422 HB3 0.16 0.04 0.10 -0.04 1.64 1.91 1j1vA1 LEU 422 HG 0.05 0.01 0.09 -0.04 1.64 1.75 1j1vA1 LEU 422 HD13 0.11 0.01 0.02 -0.04 0.93 1.03 1j1vA1 LEU 422 HD23 0.06 0.02 -0.05 -0.04 0.89 0.88 1j1vA1 PRO 423 HA 0.09 0.07 0.49 -0.51 4.44 4.58 1j1vA1 PRO 423 HB2 -0.00 0.04 0.02 -0.04 2.28 2.29 1j1vA1 PRO 423 HB3 0.00 0.07 0.07 -0.04 2.02 2.12 1j1vA1 PRO 423 HG2 -0.13 0.10 0.07 -0.04 2.03 2.03 1j1vA1 PRO 423 HG3 -0.25 0.00 0.06 -0.04 2.03 1.81 1j1vA1 PRO 423 HD2 -0.03 0.06 0.08 -0.04 3.68 3.75 1j1vA1 PRO 423 HD3 -0.11 0.09 0.17 -0.04 3.65 3.76 1j1vA1 GLU 424 H 0.05 0.11 -0.32 -0.55 8.60 7.88 1j1vA1 GLU 424 HA 0.03 0.07 0.40 -0.75 4.29 4.04 1j1vA1 GLU 424 HB2 0.10 0.07 0.05 -0.04 2.09 2.27 1j1vA1 GLU 424 HB3 0.01 0.04 0.01 -0.04 1.99 2.01 1j1vA1 GLU 424 HG2 0.05 0.05 0.01 -0.04 2.34 2.41 1j1vA1 GLU 424 HG3 0.05 -0.08 0.03 -0.04 2.34 2.30 1j1vA1 ILE 425 H 0.07 0.45 -0.26 -0.55 8.25 7.97 1j1vA1 ILE 425 HA 0.11 0.02 0.35 -0.75 4.18 3.91 1j1vA1 ILE 425 HB 0.07 0.03 0.03 -0.04 1.89 1.98 1j1vA1 ILE 425 HG12 0.12 -0.07 -0.14 -0.04 1.49 1.36 1j1vA1 ILE 425 HG13 0.12 0.11 -0.16 -0.04 1.21 1.23 1j1vA1 ILE 425 HG23 0.06 0.01 -0.20 -0.04 0.93 0.76 1j1vA1 ILE 425 HD13 0.08 0.01 -0.30 -0.04 0.88 0.64 1j1vA1 GLY 426 H 0.09 0.46 -0.25 -0.55 8.43 8.18 1j1vA1 GLY 426 HA2 0.09 0.03 0.21 -0.51 4.01 3.83 1j1vA1 GLY 426 HA3 0.08 0.12 0.10 -0.51 4.01 3.80 1j1vA1 ASP 427 H 0.06 0.53 -0.15 -0.55 8.40 8.30 1j1vA1 ASP 427 HA 0.04 -0.04 0.34 -0.75 4.63 4.22 1j1vA1 ASP 427 HB2 0.02 0.09 0.10 -0.04 2.71 2.88 1j1vA1 ASP 427 HB3 0.01 -0.06 0.00 -0.04 2.70 2.62 1j1vA1 ALA 428 H 0.06 0.46 -0.38 -0.55 8.40 7.99 1j1vA1 ALA 428 HA -0.06 -0.05 0.38 -0.75 4.34 3.85 1j1vA1 ALA 428 HB3 -0.04 0.00 0.11 -0.04 1.41 1.44 1j1vA1 PHE 429 H 0.22 0.52 -0.61 -0.55 8.34 7.92 1j1vA1 PHE 429 HA -0.00 0.13 0.94 -0.75 4.62 4.94 1j1vA1 PHE 429 HB2 0.01 -0.02 0.10 -0.04 3.15 3.19 1j1vA1 PHE 429 HB3 0.01 0.12 0.15 -0.04 3.06 3.29 1j1vA1 PHE 429 HD2 0.00 0.23 -0.11 -0.04 7.28 7.36 1j1vA1 PHE 429 HE2 0.01 -0.06 -0.05 -0.04 7.38 7.25 1j1vA1 PHE 429 HZ 0.02 -0.01 -0.03 -0.04 7.32 7.26 1j1vA1 GLY 430 H 0.00 0.14 -0.12 -0.55 8.43 7.91 1j1vA1 GLY 430 HA2 0.02 -0.09 0.30 -0.51 4.01 3.72 1j1vA1 GLY 430 HA3 0.05 0.38 0.54 -0.51 4.01 4.46 1j1vA1 GLY 431 H 0.05 0.37 -0.04 -0.55 8.43 8.26 1j1vA1 GLY 431 HA2 0.04 -0.07 0.28 -0.51 4.01 3.75 1j1vA1 GLY 431 HA3 0.03 -0.01 0.44 -0.51 4.01 3.96 1j1vA1 ARG 432 H 0.08 0.43 -0.31 -0.55 8.46 8.11 1j1vA1 ARG 432 HA 0.03 0.07 0.47 -0.75 4.34 4.15 1j1vA1 ARG 432 HB2 0.07 0.05 0.03 -0.04 1.90 2.01 1j1vA1 ARG 432 HB3 0.02 -0.13 0.01 -0.04 1.80 1.65 1j1vA1 ARG 432 HG2 0.03 -0.13 -0.02 -0.04 1.67 1.51 1j1vA1 ARG 432 HG3 0.07 0.24 -0.07 -0.04 1.67 1.87 1j1vA1 ARG 432 HD2 0.10 0.20 0.06 -0.04 3.22 3.54 1j1vA1 ARG 432 HD3 0.01 -0.18 -0.05 -0.04 3.22 2.96 1j1vA1 ASP 433 H 0.00 0.12 0.14 -0.55 8.40 8.11 1j1vA1 ASP 433 HA 0.04 0.13 0.46 -0.75 4.63 4.51 1j1vA1 ASP 433 HB2 -0.02 0.14 0.15 -0.04 2.71 2.94 1j1vA1 ASP 433 HB3 -0.06 -0.12 0.08 -0.04 2.70 2.56 1j1vA1 HIS 434 H 0.18 0.18 0.16 -0.55 8.41 8.39 1j1vA1 HIS 434 HA 0.02 0.26 0.22 -0.75 4.63 4.37 1j1vA1 HIS 434 HB2 0.02 -0.06 -0.07 -0.04 3.26 3.11 1j1vA1 HIS 434 HB3 0.02 0.02 -0.07 -0.04 3.20 3.13 1j1vA1 HIS 434 HD2 0.01 0.02 0.08 -0.04 6.97 7.04 1j1vA1 HIS 434 HE1 0.01 0.05 -0.04 -0.04 7.75 7.72 1j1vA1 THR 435 H -0.49 0.09 -0.22 -0.55 8.28 7.12 1j1vA1 THR 435 HA -0.23 0.10 0.41 -0.75 4.39 3.91 1j1vA1 THR 435 HB -0.14 0.06 0.04 -0.04 4.32 4.25 1j1vA1 THR 435 HG23 -0.47 0.00 0.02 -0.04 1.22 0.73 1j1vA1 THR 436 H -0.08 0.21 -0.42 -0.55 8.28 7.44 1j1vA1 THR 436 HA -0.03 0.07 0.43 -0.75 4.39 4.10 1j1vA1 THR 436 HB -0.02 0.23 0.05 -0.04 4.32 4.54 1j1vA1 THR 436 HG23 -0.03 0.03 -0.09 -0.04 1.22 1.09 1j1vA1 VAL 437 H -0.00 0.24 -0.25 -0.55 8.24 7.68 1j1vA1 VAL 437 HA -0.05 0.17 0.42 -0.75 4.13 3.92 1j1vA1 VAL 437 HB 0.05 0.05 0.15 -0.04 2.12 2.33 1j1vA1 VAL 437 HG13 -0.02 0.01 -0.11 -0.04 0.97 0.81 1j1vA1 VAL 437 HG23 -0.01 0.04 -0.09 -0.04 0.95 0.84 1j1vA1 LEU 438 H 0.02 0.43 -0.10 -0.55 8.37 8.18 1j1vA1 LEU 438 HA 0.02 0.03 0.36 -0.75 4.35 4.01 1j1vA1 LEU 438 HB2 0.07 -0.02 0.12 -0.04 1.64 1.77 1j1vA1 LEU 438 HB3 0.01 0.11 0.16 -0.04 1.64 1.88 1j1vA1 LEU 438 HG 0.01 0.00 -0.14 -0.04 1.64 1.47 1j1vA1 LEU 438 HD13 0.03 -0.00 0.04 -0.04 0.93 0.96 1j1vA1 LEU 438 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.86 1j1vA1 HIS 439 H 0.08 0.46 -0.32 -0.55 8.41 8.09 1j1vA1 HIS 439 HA -0.03 -0.03 0.41 -0.75 4.63 4.23 1j1vA1 HIS 439 HB2 -0.04 -0.01 0.12 -0.04 3.26 3.29 1j1vA1 HIS 439 HB3 -0.04 0.16 0.17 -0.04 3.20 3.44 1j1vA1 HIS 439 HD2 -0.03 -0.03 0.01 -0.04 6.97 6.88 1j1vA1 HIS 439 HE1 -0.03 0.00 -0.04 -0.04 7.75 7.64 1j1vA1 ALA 440 H 0.06 0.49 -0.18 -0.55 8.40 8.23 1j1vA1 ALA 440 HA 0.01 -0.06 0.44 -0.75 4.34 3.97 1j1vA1 ALA 440 HB3 -0.04 0.08 0.19 -0.04 1.41 1.60 1j1vA1 CYS 441 H -0.03 0.60 -0.06 -0.55 8.50 8.45 1j1vA1 CYS 441 HA -0.03 0.05 0.41 -0.75 4.58 4.25 1j1vA1 CYS 441 HB2 -0.02 0.08 0.18 -0.04 2.97 3.16 1j1vA1 CYS 441 HB3 -0.02 -0.05 0.04 -0.04 2.97 2.90 1j1vA1 ARG 442 H -0.10 0.49 -0.13 -0.55 8.46 8.16 1j1vA1 ARG 442 HA -0.09 -0.00 0.45 -0.75 4.34 3.94 1j1vA1 ARG 442 HB2 -0.19 0.11 0.18 -0.04 1.90 1.96 1j1vA1 ARG 442 HB3 -0.12 -0.07 0.04 -0.04 1.80 1.60 1j1vA1 ARG 442 HG2 -0.06 -0.05 0.04 -0.04 1.67 1.56 1j1vA1 ARG 442 HG3 -0.06 0.08 0.09 -0.04 1.67 1.74 1j1vA1 ARG 442 HD2 -0.05 0.03 -0.06 -0.04 3.22 3.10 1j1vA1 ARG 442 HD3 -0.05 -0.04 0.00 -0.04 3.22 3.08 1j1vA1 LYS 443 H -0.26 0.73 -0.00 -0.55 8.42 8.33 1j1vA1 LYS 443 HA -0.16 -0.04 0.45 -0.75 4.32 3.81 1j1vA1 LYS 443 HB2 -0.35 -0.03 0.11 -0.04 1.87 1.57 1j1vA1 LYS 443 HB3 -0.14 0.16 0.19 -0.04 1.79 1.97 1j1vA1 LYS 443 HG2 0.00 -0.00 -0.02 -0.04 1.46 1.40 1j1vA1 LYS 443 HG3 -0.05 0.01 -0.22 -0.04 1.46 1.16 1j1vA1 LYS 443 HD2 -0.02 -0.03 -0.00 -0.04 1.69 1.59 1j1vA1 LYS 443 HD3 -0.07 -0.07 0.13 -0.04 1.68 1.63 1j1vA1 LYS 443 HE2 -0.10 0.02 0.03 -0.04 2.99 2.89 1j1vA1 LYS 443 HE3 0.05 0.01 0.00 -0.04 2.99 3.01 1j1vA1 ILE 444 H -0.09 0.76 -0.05 -0.55 8.25 8.32 1j1vA1 ILE 444 HA -0.07 -0.05 0.40 -0.75 4.18 3.71 1j1vA1 ILE 444 HB -0.06 0.14 0.12 -0.04 1.89 2.06 1j1vA1 ILE 444 HG12 -0.04 0.08 0.10 -0.04 1.49 1.60 1j1vA1 ILE 444 HG13 0.01 0.17 -0.02 -0.04 1.21 1.32 1j1vA1 ILE 444 HG23 -0.08 -0.03 -0.15 -0.04 0.93 0.63 1j1vA1 ILE 444 HD13 -0.00 -0.02 -0.03 -0.04 0.88 0.78 1j1vA1 GLU 445 H -0.11 0.55 -0.18 -0.55 8.60 8.31 1j1vA1 GLU 445 HA -0.19 0.01 0.37 -0.75 4.29 3.72 1j1vA1 GLU 445 HB2 -0.09 0.14 0.24 -0.04 2.09 2.33 1j1vA1 GLU 445 HB3 -0.09 -0.08 -0.02 -0.04 1.99 1.76 1j1vA1 GLU 445 HG2 -0.10 -0.05 0.02 -0.04 2.34 2.17 1j1vA1 GLU 445 HG3 -0.08 0.37 0.06 -0.04 2.34 2.64 1j1vA1 GLN 446 H -0.10 0.67 -0.05 -0.55 8.47 8.45 1j1vA1 GLN 446 HA -0.07 -0.02 0.40 -0.75 4.36 3.91 1j1vA1 GLN 446 HB2 -0.07 -0.00 0.14 -0.04 2.15 2.17 1j1vA1 GLN 446 HB3 -0.08 0.18 0.25 -0.04 2.02 2.32 1j1vA1 GLN 446 HG2 -0.05 -0.05 -0.25 -0.04 2.40 2.00 1j1vA1 GLN 446 HG3 -0.05 -0.04 0.01 -0.04 2.39 2.27 1j1vA1 GLN 446 HE21 -0.03 -0.03 -0.02 -0.04 6.97 6.85 1j1vA1 GLN 446 HE22 -0.04 -0.03 -0.08 -0.04 7.69 7.50 1j1vA1 LEU 447 H -0.08 0.76 -0.03 -0.55 8.37 8.47 1j1vA1 LEU 447 HA -0.05 -0.06 0.40 -0.75 4.35 3.89 1j1vA1 LEU 447 HB2 -0.06 0.15 0.13 -0.04 1.64 1.82 1j1vA1 LEU 447 HB3 -0.03 -0.12 0.01 -0.04 1.64 1.45 1j1vA1 LEU 447 HG -0.05 0.22 0.07 -0.04 1.64 1.84 1j1vA1 LEU 447 HD13 -0.02 -0.02 -0.06 -0.04 0.93 0.79 1j1vA1 LEU 447 HD23 -0.03 -0.04 -0.00 -0.04 0.89 0.78 1j1vA1 ARG 448 H -0.12 0.67 -0.27 -0.55 8.46 8.19 1j1vA1 ARG 448 HA -0.08 -0.09 0.34 -0.75 4.34 3.76 1j1vA1 ARG 448 HB2 -0.23 0.28 0.19 -0.04 1.90 2.09 1j1vA1 ARG 448 HB3 -0.18 -0.03 -0.05 -0.04 1.80 1.51 1j1vA1 ARG 448 HG2 -0.18 -0.08 0.04 -0.04 1.67 1.40 1j1vA1 ARG 448 HG3 -0.24 -0.03 -0.12 -0.04 1.67 1.25 1j1vA1 ARG 448 HD2 -1.71 -0.04 -0.04 -0.04 3.22 1.38 1j1vA1 ARG 448 HD3 -1.02 0.05 -0.10 -0.04 3.22 2.11 1j1vA1 GLU 449 H -0.08 0.44 -0.39 -0.55 8.60 8.02 1j1vA1 GLU 449 HA -0.06 0.08 0.65 -0.75 4.29 4.21 1j1vA1 GLU 449 HB2 -0.06 0.18 0.13 -0.04 2.09 2.30 1j1vA1 GLU 449 HB3 -0.05 -0.09 0.04 -0.04 1.99 1.85 1j1vA1 GLU 449 HG2 -0.05 -0.03 -0.02 -0.04 2.34 2.19 1j1vA1 GLU 449 HG3 -0.07 0.18 0.02 -0.04 2.34 2.43 1j1vA1 GLU 450 H -0.08 0.28 -0.04 -0.55 8.60 8.22 1j1vA1 GLU 450 HA -0.09 0.16 0.85 -0.75 4.29 4.46 1j1vA1 GLU 450 HB2 -0.06 -0.01 0.05 -0.04 2.09 2.04 1j1vA1 GLU 450 HB3 -0.06 -0.07 0.11 -0.04 1.99 1.94 1j1vA1 GLU 450 HG2 -0.05 -0.02 -0.07 -0.04 2.34 2.16 1j1vA1 GLU 450 HG3 -0.06 0.30 0.01 -0.04 2.34 2.55 1j1vA1 SER 451 H -0.09 0.63 -0.04 -0.55 8.46 8.41 1j1vA1 SER 451 HA -0.15 0.14 1.00 -0.75 4.49 4.73 1j1vA1 SER 451 HB2 -0.03 0.09 -0.01 -0.04 3.95 3.95 1j1vA1 SER 451 HB3 -0.03 0.17 0.11 -0.04 3.93 4.13 1j1vA1 HIS 452 H -0.23 0.23 0.12 -0.55 8.41 7.98 1j1vA1 HIS 452 HA 0.02 0.16 0.40 -0.75 4.63 4.45 1j1vA1 HIS 452 HB2 0.02 -0.03 0.11 -0.04 3.26 3.32 1j1vA1 HIS 452 HB3 0.02 0.03 0.04 -0.04 3.20 3.25 1j1vA1 HIS 452 HD2 0.01 0.04 -0.01 -0.04 6.97 6.97 1j1vA1 HIS 452 HE1 0.01 0.01 0.01 -0.04 7.75 7.73 1j1vA1 ASP 453 H 0.09 0.08 -0.18 -0.55 8.40 7.84 1j1vA1 ASP 453 HA 0.11 0.12 0.46 -0.75 4.63 4.56 1j1vA1 ASP 453 HB2 0.07 -0.01 0.04 -0.04 2.71 2.77 1j1vA1 ASP 453 HB3 0.10 0.07 -0.02 -0.04 2.70 2.81 1j1vA1 ILE 454 H 0.06 0.14 -0.23 -0.55 8.25 7.67 1j1vA1 ILE 454 HA 0.13 0.08 0.42 -0.75 4.18 4.06 1j1vA1 ILE 454 HB 0.01 0.19 -0.09 -0.04 1.89 1.96 1j1vA1 ILE 454 HG12 0.03 -0.12 0.01 -0.04 1.49 1.37 1j1vA1 ILE 454 HG13 0.01 0.02 -0.04 -0.04 1.21 1.16 1j1vA1 ILE 454 HG23 0.03 0.01 -0.13 -0.04 0.93 0.80 1j1vA1 ILE 454 HD13 0.08 0.01 -0.10 -0.04 0.88 0.83 1j1vA1 LYS 455 H 0.05 0.59 -0.08 -0.55 8.42 8.42 1j1vA1 LYS 455 HA 0.04 0.03 0.41 -0.75 4.32 4.04 1j1vA1 LYS 455 HB2 0.02 0.28 0.18 -0.04 1.87 2.32 1j1vA1 LYS 455 HB3 0.10 0.02 0.18 -0.04 1.79 2.04 1j1vA1 LYS 455 HG2 0.09 -0.05 -0.17 -0.04 1.46 1.29 1j1vA1 LYS 455 HG3 0.06 -0.03 0.08 -0.04 1.46 1.52 1j1vA1 LYS 455 HD2 0.15 -0.06 0.00 -0.04 1.69 1.74 1j1vA1 LYS 455 HD3 0.08 -0.06 -0.01 -0.04 1.68 1.65 1j1vA1 LYS 455 HE2 0.01 -0.08 0.01 -0.04 2.99 2.90 1j1vA1 LYS 455 HE3 0.01 0.48 0.12 -0.04 2.99 3.56 1j1vA1 GLU 456 H 0.11 0.34 -0.44 -0.55 8.60 8.06 1j1vA1 GLU 456 HA 0.09 0.03 0.52 -0.75 4.29 4.17 1j1vA1 GLU 456 HB2 0.10 0.15 0.22 -0.04 2.09 2.52 1j1vA1 GLU 456 HB3 0.11 0.01 -0.02 -0.04 1.99 2.05 1j1vA1 GLU 456 HG2 0.06 -0.04 0.04 -0.04 2.34 2.36 1j1vA1 GLU 456 HG3 0.07 0.00 0.02 -0.04 2.34 2.39 1j1vA1 ASP 457 H 0.15 0.58 -0.00 -0.55 8.40 8.58 1j1vA1 ASP 457 HA 0.06 -0.01 0.41 -0.75 4.63 4.34 1j1vA1 ASP 457 HB2 0.21 0.07 0.13 -0.04 2.71 3.08 1j1vA1 ASP 457 HB3 0.14 -0.00 0.00 -0.04 2.70 2.80 1j1vA1 PHE 458 H 0.22 0.59 -0.29 -0.55 8.34 8.31 1j1vA1 PHE 458 HA -0.03 0.03 0.31 -0.75 4.62 4.17 1j1vA1 PHE 458 HB2 0.01 0.08 0.05 -0.04 3.15 3.25 1j1vA1 PHE 458 HB3 0.00 0.11 0.09 -0.04 3.06 3.23 1j1vA1 PHE 458 HD2 -0.00 0.01 -0.10 -0.04 7.28 7.15 1j1vA1 PHE 458 HE2 -0.01 -0.01 -0.12 -0.04 7.38 7.21 1j1vA1 PHE 458 HZ -0.01 0.01 -0.08 -0.04 7.32 7.20 1j1vA1 SER 459 H 0.15 0.41 -0.16 -0.55 8.46 8.31 1j1vA1 SER 459 HA -0.06 0.01 0.42 -0.75 4.49 4.11 1j1vA1 SER 459 HB2 0.10 0.11 0.17 -0.04 3.95 4.28 1j1vA1 SER 459 HB3 0.04 0.04 0.16 -0.04 3.93 4.13 1j1vA1 ASN 460 H -0.01 0.81 0.00 -0.55 8.53 8.79 1j1vA1 ASN 460 HA -0.03 -0.03 0.37 -0.75 4.76 4.31 1j1vA1 ASN 460 HB2 -0.12 0.09 0.15 -0.04 2.88 2.96 1j1vA1 ASN 460 HB3 -0.01 -0.05 -0.03 -0.04 2.79 2.67 1j1vA1 ASN 460 HD21 0.11 -0.07 -0.05 -0.04 7.03 6.97 1j1vA1 ASN 460 HD22 0.26 -0.00 -0.08 -0.04 7.74 7.87 1j1vA1 LEU 461 H -0.27 0.71 -0.17 -0.55 8.37 8.09 1j1vA1 LEU 461 HA -0.26 -0.03 0.44 -0.75 4.35 3.75 1j1vA1 LEU 461 HB2 -0.24 0.16 0.13 -0.04 1.64 1.65 1j1vA1 LEU 461 HB3 -0.20 -0.08 -0.02 -0.04 1.64 1.31 1j1vA1 LEU 461 HG -0.85 0.05 0.07 -0.04 1.64 0.86 1j1vA1 LEU 461 HD13 -0.16 -0.01 -0.08 -0.04 0.93 0.64 1j1vA1 LEU 461 HD23 -0.43 -0.03 -0.05 -0.04 0.89 0.34 1j1vA1 ILE 462 H -0.26 0.59 -0.11 -0.55 8.25 7.93 1j1vA1 ILE 462 HA -0.17 -0.01 0.38 -0.75 4.18 3.62 1j1vA1 ILE 462 HB -0.24 0.09 0.15 -0.04 1.89 1.84 1j1vA1 ILE 462 HG12 -0.35 -0.04 -0.01 -0.04 1.49 1.04 1j1vA1 ILE 462 HG13 -0.60 0.12 0.07 -0.04 1.21 0.76 1j1vA1 ILE 462 HG23 -0.13 -0.01 -0.13 -0.04 0.93 0.62 1j1vA1 ILE 462 HD13 -0.89 -0.02 -0.08 -0.04 0.88 -0.16 1j1vA1 ARG 463 H -0.11 0.61 -0.18 -0.55 8.46 8.23 1j1vA1 ARG 463 HA -0.05 -0.02 0.31 -0.75 4.34 3.83 1j1vA1 ARG 463 HB2 -0.04 0.01 0.08 -0.04 1.90 1.91 1j1vA1 ARG 463 HB3 -0.05 0.24 0.19 -0.04 1.80 2.14 1j1vA1 ARG 463 HG2 -0.02 -0.05 -0.04 -0.04 1.67 1.52 1j1vA1 ARG 463 HG3 -0.02 -0.00 -0.19 -0.04 1.67 1.41 1j1vA1 ARG 463 HD2 -0.02 0.01 0.01 -0.04 3.22 3.17 1j1vA1 ARG 463 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.13 1j1vA1 THR 464 H -0.08 0.49 -0.17 -0.55 8.28 7.97 1j1vA1 THR 464 HA -0.03 -0.01 0.44 -0.75 4.39 4.03 1j1vA1 THR 464 HB -0.07 0.10 0.19 -0.04 4.32 4.50 1j1vA1 THR 464 HG23 -0.01 -0.03 -0.08 -0.04 1.22 1.05 1j1vA1 LEU 465 H -0.07 0.74 0.06 -0.55 8.37 8.54 1j1vA1 LEU 465 HA -0.03 -0.04 0.36 -0.75 4.35 3.89 1j1vA1 LEU 465 HB2 -0.07 0.09 0.07 -0.04 1.64 1.69 1j1vA1 LEU 465 HB3 -0.03 -0.06 0.01 -0.04 1.64 1.52 1j1vA1 LEU 465 HG -0.06 0.07 0.06 -0.04 1.64 1.67 1j1vA1 LEU 465 HD13 -0.05 -0.01 -0.09 -0.04 0.93 0.74 1j1vA1 LEU 465 HD23 -0.01 -0.03 -0.09 -0.04 0.89 0.72 1j1vA1 SER 466 H -0.05 0.59 -0.34 -0.55 8.46 8.11 1j1vA1 SER 466 HA -0.02 0.14 0.84 -0.75 4.49 4.69 1j1vA1 SER 466 HB2 -0.03 -0.08 0.16 -0.04 3.95 3.97 1j1vA1 SER 466 HB3 -0.05 -0.02 0.04 -0.04 3.93 3.86 1j1vA1 SER 467 H -0.02 0.44 -0.41 -0.55 8.46 7.92 1j1vA1 SER 467 HA -0.02 0.07 0.31 -0.75 4.49 4.10 1j1vA1 SER 467 HB2 -0.01 0.14 0.16 -0.04 3.95 4.19 1j1vA1 SER 467 HB3 -0.01 -0.13 0.09 -0.04 3.93 3.84