============================================================================= 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 35 1.000 25.821 15.684 31.162 -99.200 -91.000 PHE 38 1.000 20.604 13.702 19.184 -99.200 -91.000 HIS 48 0.900 33.042 5.676 27.299 -99.200 -91.000 PHE 66 1.000 26.804 4.243 35.462 -99.200 -91.000 HIS 80 0.900 17.329 18.902 34.943 -99.200 -91.000 PHE 85 1.000 32.095 11.778 36.440 -99.200 -91.000 TYR 114 0.840 49.990 -0.908 35.476 -99.200 -91.000 TYR 131 0.840 48.504 16.545 18.838 -99.200 -91.000 HIS 156 0.900 11.834 9.360 12.384 -99.200 -91.000 HIS 180 0.900 23.141 18.410 0.260 -99.200 -91.000 PHE 207 1.000 5.736 18.788 8.093 -99.200 -91.000 HIS 223 0.900 -9.373 19.671 18.556 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u00A1 MET 389 HA 0.00 -0.11 0.23 -0.75 4.52 3.89 1u00A1 MET 389 HB2 0.00 -0.02 -0.03 -0.04 2.15 2.07 1u00A1 MET 389 HB3 0.00 0.13 0.08 -0.04 2.03 2.20 1u00A1 MET 389 HG2 0.00 -0.06 0.07 -0.04 2.63 2.60 1u00A1 MET 389 HG3 0.00 -0.04 0.04 -0.04 2.56 2.52 1u00A1 MET 389 HE3 0.00 -0.03 0.04 -0.04 2.10 2.07 1u00A1 ASP 390 H 0.00 0.05 0.12 -0.55 8.40 8.03 1u00A1 ASP 390 HA 0.00 0.03 0.48 -0.75 4.63 4.38 1u00A1 ASP 390 HB2 0.00 0.02 0.09 -0.04 2.71 2.79 1u00A1 ASP 390 HB3 0.00 0.05 -0.02 -0.04 2.70 2.69 1u00A1 VAL 391 H 0.00 0.14 0.16 -0.55 8.24 7.99 1u00A1 VAL 391 HA 0.01 0.24 0.89 -0.75 4.13 4.52 1u00A1 VAL 391 HB 0.01 0.01 -0.42 -0.04 2.12 1.68 1u00A1 VAL 391 HG13 0.00 0.01 -0.30 -0.04 0.97 0.64 1u00A1 VAL 391 HG23 0.00 -0.03 -0.23 -0.04 0.95 0.66 1u00A1 ILE 392 H 0.01 0.60 0.11 -0.55 8.25 8.42 1u00A1 ILE 392 HA 0.01 0.12 0.67 -0.75 4.18 4.22 1u00A1 ILE 392 HB 0.02 0.14 0.11 -0.04 1.89 2.11 1u00A1 ILE 392 HG12 0.04 0.01 -0.01 -0.04 1.49 1.48 1u00A1 ILE 392 HG13 0.02 0.02 0.00 -0.04 1.21 1.21 1u00A1 ILE 392 HG23 0.03 0.01 -0.16 -0.04 0.93 0.77 1u00A1 ILE 392 HD13 0.04 0.00 -0.11 -0.04 0.88 0.77 1u00A1 PRO 393 HA 0.00 0.10 0.50 -0.51 4.44 4.53 1u00A1 PRO 393 HB2 0.00 -0.04 -0.02 -0.04 2.28 2.18 1u00A1 PRO 393 HB3 -0.00 0.03 0.09 -0.04 2.02 2.10 1u00A1 PRO 393 HG2 0.00 -0.00 0.07 -0.04 2.03 2.06 1u00A1 PRO 393 HG3 -0.00 0.03 0.08 -0.04 2.03 2.10 1u00A1 PRO 393 HD2 0.01 0.11 0.25 -0.04 3.68 4.00 1u00A1 PRO 393 HD3 0.00 0.26 0.26 -0.04 3.65 4.13 1u00A1 LEU 394 H 0.01 0.28 -0.05 -0.55 8.37 8.06 1u00A1 LEU 394 HA 0.01 0.14 0.74 -0.75 4.35 4.48 1u00A1 LEU 394 HB2 0.02 0.02 -0.08 -0.04 1.64 1.56 1u00A1 LEU 394 HB3 0.01 -0.04 -0.03 -0.04 1.64 1.54 1u00A1 LEU 394 HG 0.01 -0.03 -0.49 -0.04 1.64 1.09 1u00A1 LEU 394 HD13 0.01 -0.01 -0.10 -0.04 0.93 0.79 1u00A1 LEU 394 HD23 0.01 0.01 0.04 -0.04 0.89 0.92 1u00A1 SER 395 H 0.01 0.09 0.06 -0.55 8.46 8.08 1u00A1 SER 395 HA 0.02 0.21 0.29 -0.75 4.49 4.26 1u00A1 SER 395 HB2 0.01 0.34 0.08 -0.04 3.95 4.34 1u00A1 SER 395 HB3 -0.00 0.06 -0.01 -0.04 3.93 3.93 1u00A1 LEU 396 H 0.03 0.62 0.36 -0.55 8.37 8.84 1u00A1 LEU 396 HA 0.11 0.32 1.02 -0.75 4.35 5.04 1u00A1 LEU 396 HB2 0.20 -0.08 0.16 -0.04 1.64 1.88 1u00A1 LEU 396 HB3 0.37 0.02 0.07 -0.04 1.64 2.05 1u00A1 LEU 396 HG 0.08 0.07 -0.14 -0.04 1.64 1.61 1u00A1 LEU 396 HD13 0.11 -0.01 -0.05 -0.04 0.93 0.94 1u00A1 LEU 396 HD23 0.08 0.01 -0.05 -0.04 0.89 0.89 1u00A1 GLY 397 H 0.15 0.70 0.32 -0.55 8.43 9.06 1u00A1 GLY 397 HA2 -0.22 0.04 0.76 -0.51 4.01 4.08 1u00A1 GLY 397 HA3 -0.03 0.09 0.18 -0.51 4.01 3.74 1u00A1 LEU 398 H -0.03 0.59 0.25 -0.55 8.37 8.63 1u00A1 LEU 398 HA 0.04 0.32 0.92 -0.75 4.35 4.87 1u00A1 LEU 398 HB2 0.01 -0.04 -0.14 -0.04 1.64 1.42 1u00A1 LEU 398 HB3 -0.14 -0.02 -0.05 -0.04 1.64 1.39 1u00A1 LEU 398 HG -0.27 0.15 -0.09 -0.04 1.64 1.40 1u00A1 LEU 398 HD13 0.10 0.03 -0.17 -0.04 0.93 0.86 1u00A1 LEU 398 HD23 -0.41 -0.01 -0.12 -0.04 0.89 0.31 1u00A1 GLU 399 H -0.10 0.51 0.29 -0.55 8.60 8.75 1u00A1 GLU 399 HA -0.08 0.21 0.56 -0.75 4.29 4.23 1u00A1 GLU 399 HB2 -0.06 -0.02 0.05 -0.04 2.09 2.01 1u00A1 GLU 399 HB3 0.03 -0.08 0.12 -0.04 1.99 2.02 1u00A1 GLU 399 HG2 -0.03 -0.03 -0.30 -0.04 2.34 1.94 1u00A1 GLU 399 HG3 -0.02 0.08 0.03 -0.04 2.34 2.39 1u00A1 THR 400 H -0.05 0.71 0.32 -0.55 8.28 8.71 1u00A1 THR 400 HA -0.10 0.21 0.82 -0.75 4.39 4.57 1u00A1 THR 400 HB 0.03 -0.07 0.12 -0.04 4.32 4.36 1u00A1 THR 400 HG23 0.02 0.03 -0.11 -0.04 1.22 1.12 1u00A1 MET 401 H -0.05 0.15 0.12 -0.55 8.47 8.13 1u00A1 MET 401 HA -0.14 -0.03 0.37 -0.75 4.52 3.97 1u00A1 MET 401 HB2 -0.11 0.03 0.12 -0.04 2.15 2.15 1u00A1 MET 401 HB3 -0.31 0.04 0.02 -0.04 2.03 1.74 1u00A1 MET 401 HG2 -0.14 0.01 0.10 -0.04 2.63 2.55 1u00A1 MET 401 HG3 -0.47 0.04 0.04 -0.04 2.56 2.14 1u00A1 MET 401 HE3 -0.83 0.01 0.03 -0.04 2.10 1.26 1u00A1 GLY 402 H -0.11 0.08 0.23 -0.55 8.43 8.08 1u00A1 GLY 402 HA2 -0.07 0.03 0.31 -0.51 4.01 3.77 1u00A1 GLY 402 HA3 -0.05 0.19 0.57 -0.51 4.01 4.21 1u00A1 GLY 403 H -0.05 0.09 0.09 -0.55 8.43 8.01 1u00A1 GLY 403 HA2 -0.02 0.01 0.33 -0.51 4.01 3.81 1u00A1 GLY 403 HA3 -0.02 0.05 0.53 -0.51 4.01 4.06 1u00A1 LEU 404 H -0.03 0.39 -0.11 -0.55 8.37 8.07 1u00A1 LEU 404 HA -0.02 0.23 0.80 -0.75 4.35 4.61 1u00A1 LEU 404 HB2 -0.01 0.01 -0.12 -0.04 1.64 1.48 1u00A1 LEU 404 HB3 -0.01 0.04 -0.04 -0.04 1.64 1.60 1u00A1 LEU 404 HG -0.02 0.01 -0.37 -0.04 1.64 1.23 1u00A1 LEU 404 HD13 -0.00 0.03 -0.06 -0.04 0.93 0.85 1u00A1 LEU 404 HD23 -0.01 0.00 -0.07 -0.04 0.89 0.78 1u00A1 VAL 405 H -0.02 0.61 0.18 -0.55 8.24 8.46 1u00A1 VAL 405 HA -0.04 0.21 0.85 -0.75 4.13 4.40 1u00A1 VAL 405 HB -0.02 0.15 -0.21 -0.04 2.12 2.00 1u00A1 VAL 405 HG13 -0.03 -0.03 -0.54 -0.04 0.97 0.33 1u00A1 VAL 405 HG23 -0.06 -0.02 -0.58 -0.04 0.95 0.25 1u00A1 GLU 406 H -0.01 0.67 0.16 -0.55 8.60 8.88 1u00A1 GLU 406 HA 0.02 0.11 0.69 -0.75 4.29 4.35 1u00A1 GLU 406 HB2 0.11 -0.03 -0.02 -0.04 2.09 2.11 1u00A1 GLU 406 HB3 0.10 -0.01 0.09 -0.04 1.99 2.13 1u00A1 GLU 406 HG2 0.25 -0.02 -0.08 -0.04 2.34 2.45 1u00A1 GLU 406 HG3 0.06 0.15 -0.29 -0.04 2.34 2.23 1u00A1 LYS 407 H -0.01 0.16 0.06 -0.55 8.42 8.08 1u00A1 LYS 407 HA -0.06 0.04 0.30 -0.75 4.32 3.85 1u00A1 LYS 407 HB2 -0.02 -0.01 0.06 -0.04 1.87 1.85 1u00A1 LYS 407 HB3 -0.03 -0.01 -0.16 -0.04 1.79 1.55 1u00A1 LYS 407 HG2 -0.01 0.05 -0.22 -0.04 1.46 1.23 1u00A1 LYS 407 HG3 -0.01 0.04 -0.10 -0.04 1.46 1.35 1u00A1 LYS 407 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.61 1u00A1 LYS 407 HD3 -0.01 -0.10 -0.03 -0.04 1.68 1.50 1u00A1 LYS 407 HE2 0.00 -0.06 0.06 -0.04 2.99 2.94 1u00A1 LYS 407 HE3 -0.00 0.04 0.08 -0.04 2.99 3.07 1u00A1 VAL 408 H -0.19 0.66 0.48 -0.55 8.24 8.64 1u00A1 VAL 408 HA -0.15 0.14 0.74 -0.75 4.13 4.10 1u00A1 VAL 408 HB -1.03 0.00 -0.01 -0.04 2.12 1.05 1u00A1 VAL 408 HG13 -0.35 -0.02 -0.24 -0.04 0.97 0.33 1u00A1 VAL 408 HG23 -0.40 0.01 -0.14 -0.04 0.95 0.38 1u00A1 ILE 409 H -0.12 0.49 0.27 -0.55 8.25 8.34 1u00A1 ILE 409 HA -0.02 0.28 0.92 -0.75 4.18 4.60 1u00A1 ILE 409 HB 0.06 -0.11 0.12 -0.04 1.89 1.92 1u00A1 ILE 409 HG12 0.04 0.08 -0.12 -0.04 1.49 1.45 1u00A1 ILE 409 HG13 0.02 -0.09 -0.21 -0.04 1.21 0.89 1u00A1 ILE 409 HG23 0.03 0.04 -0.14 -0.04 0.93 0.83 1u00A1 ILE 409 HD13 0.16 0.01 -0.21 -0.04 0.88 0.80 1u00A1 PRO 410 HA -0.00 -0.05 0.44 -0.51 4.44 4.32 1u00A1 PRO 410 HB2 -0.00 0.16 -0.08 -0.04 2.28 2.32 1u00A1 PRO 410 HB3 -0.01 -0.01 0.04 -0.04 2.02 2.01 1u00A1 PRO 410 HG2 -0.01 0.05 0.01 -0.04 2.03 2.04 1u00A1 PRO 410 HG3 -0.01 0.04 -0.04 -0.04 2.03 1.98 1u00A1 PRO 410 HD2 -0.00 0.10 0.12 -0.04 3.68 3.85 1u00A1 PRO 410 HD3 -0.02 0.29 -0.01 -0.04 3.65 3.87 1u00A1 ARG 411 H 0.00 0.02 0.07 -0.55 8.46 8.01 1u00A1 ARG 411 HA 0.01 0.06 0.03 -0.75 4.34 3.68 1u00A1 ARG 411 HB2 0.01 -0.17 0.04 -0.04 1.90 1.74 1u00A1 ARG 411 HB3 0.01 -0.02 0.05 -0.04 1.80 1.80 1u00A1 ARG 411 HG2 0.01 0.04 -0.34 -0.04 1.67 1.33 1u00A1 ARG 411 HG3 0.01 0.22 -0.14 -0.04 1.67 1.71 1u00A1 ARG 411 HD2 0.01 0.00 -0.02 -0.04 3.22 3.17 1u00A1 ARG 411 HD3 0.01 -0.04 0.05 -0.04 3.22 3.19 1u00A1 ASN 412 H 0.01 0.72 0.15 -0.55 8.53 8.86 1u00A1 ASN 412 HA 0.01 0.03 0.20 -0.75 4.76 4.24 1u00A1 ASN 412 HB2 0.00 -0.00 -0.67 -0.04 2.88 2.17 1u00A1 ASN 412 HB3 0.00 -0.00 0.11 -0.04 2.79 2.86 1u00A1 ASN 412 HD21 0.00 -0.03 -0.04 -0.04 7.03 6.92 1u00A1 ASN 412 HD22 0.00 -0.02 -0.11 -0.04 7.74 7.58 1u00A1 THR 413 H 0.01 0.25 -0.23 -0.55 8.28 7.76 1u00A1 THR 413 HA 0.01 0.06 0.47 -0.75 4.39 4.17 1u00A1 THR 413 HB 0.02 -0.08 0.01 -0.04 4.32 4.22 1u00A1 THR 413 HG23 0.01 0.04 -0.06 -0.04 1.22 1.17 1u00A1 THR 414 H 0.01 0.08 0.16 -0.55 8.28 7.98 1u00A1 THR 414 HA 0.01 0.17 0.53 -0.75 4.39 4.34 1u00A1 THR 414 HB 0.01 -0.08 0.07 -0.04 4.32 4.28 1u00A1 THR 414 HG23 0.01 0.05 -0.14 -0.04 1.22 1.10 1u00A1 ILE 415 H 0.01 0.58 0.22 -0.55 8.25 8.51 1u00A1 ILE 415 HA 0.02 0.12 0.51 -0.75 4.18 4.08 1u00A1 ILE 415 HB 0.01 0.02 -0.15 -0.04 1.89 1.73 1u00A1 ILE 415 HG12 0.01 0.11 -0.22 -0.04 1.49 1.35 1u00A1 ILE 415 HG13 0.01 -0.02 -0.21 -0.04 1.21 0.94 1u00A1 ILE 415 HG23 0.02 -0.01 -0.26 -0.04 0.93 0.64 1u00A1 ILE 415 HD13 0.01 -0.00 -0.15 -0.04 0.88 0.69 1u00A1 PRO 416 HA 0.02 0.24 0.30 -0.51 4.44 4.48 1u00A1 PRO 416 HB2 0.01 0.04 0.05 -0.04 2.28 2.34 1u00A1 PRO 416 HB3 0.01 -0.27 0.13 -0.04 2.02 1.85 1u00A1 PRO 416 HG2 0.01 0.04 0.08 -0.04 2.03 2.12 1u00A1 PRO 416 HG3 0.01 -0.06 0.13 -0.04 2.03 2.06 1u00A1 PRO 416 HD2 0.01 0.10 0.08 -0.04 3.68 3.83 1u00A1 PRO 416 HD3 0.01 0.07 0.45 -0.04 3.65 4.13 1u00A1 VAL 417 H 0.03 0.52 0.36 -0.55 8.24 8.60 1u00A1 VAL 417 HA 0.02 0.11 0.62 -0.75 4.13 4.13 1u00A1 VAL 417 HB 0.02 0.39 -0.05 -0.04 2.12 2.44 1u00A1 VAL 417 HG13 0.04 -0.05 -0.15 -0.04 0.97 0.77 1u00A1 VAL 417 HG23 0.02 -0.02 -0.04 -0.04 0.95 0.88 1u00A1 ALA 418 H 0.03 0.31 0.22 -0.55 8.40 8.42 1u00A1 ALA 418 HA 0.08 0.35 0.90 -0.75 4.34 4.91 1u00A1 ALA 418 HB3 0.05 -0.02 0.02 -0.04 1.41 1.42 1u00A1 ARG 419 H 0.09 0.60 0.37 -0.55 8.46 8.97 1u00A1 ARG 419 HA 0.02 0.09 0.71 -0.75 4.34 4.41 1u00A1 ARG 419 HB2 -0.00 -0.07 0.00 -0.04 1.90 1.79 1u00A1 ARG 419 HB3 -0.02 0.11 0.12 -0.04 1.80 1.96 1u00A1 ARG 419 HG2 0.02 -0.11 -0.40 -0.04 1.67 1.14 1u00A1 ARG 419 HG3 -0.00 0.06 0.08 -0.04 1.67 1.76 1u00A1 ARG 419 HD2 -0.00 -0.00 0.13 -0.04 3.22 3.31 1u00A1 ARG 419 HD3 0.01 0.08 0.24 -0.04 3.22 3.52 1u00A1 ALA 420 H 0.02 0.23 0.25 -0.55 8.40 8.35 1u00A1 ALA 420 HA 0.08 0.32 1.19 -0.75 4.34 5.18 1u00A1 ALA 420 HB3 0.05 -0.02 -0.06 -0.04 1.41 1.35 1u00A1 GLN 421 H 0.11 0.59 0.39 -0.55 8.47 9.02 1u00A1 GLN 421 HA -0.09 0.10 0.61 -0.75 4.36 4.23 1u00A1 GLN 421 HB2 -0.05 0.08 -0.03 -0.04 2.15 2.12 1u00A1 GLN 421 HB3 0.14 -0.04 0.03 -0.04 2.02 2.11 1u00A1 GLN 421 HG2 -0.58 -0.01 -0.04 -0.04 2.40 1.73 1u00A1 GLN 421 HG3 -0.47 -0.15 0.20 -0.04 2.39 1.93 1u00A1 GLN 421 HE21 -0.04 0.08 0.03 -0.04 6.97 7.00 1u00A1 GLN 421 HE22 0.02 -0.04 -0.11 -0.04 7.69 7.53 1u00A1 ASP 422 H -0.35 0.17 0.21 -0.55 8.40 7.88 1u00A1 ASP 422 HA -0.01 0.29 1.17 -0.75 4.63 5.33 1u00A1 ASP 422 HB2 -0.11 -0.04 0.13 -0.04 2.71 2.65 1u00A1 ASP 422 HB3 0.01 0.06 0.09 -0.04 2.70 2.82 1u00A1 PHE 423 H 0.13 0.65 0.44 -0.55 8.34 9.00 1u00A1 PHE 423 HA -0.00 0.13 0.83 -0.75 4.62 4.82 1u00A1 PHE 423 HB2 0.03 -0.04 -0.08 -0.04 3.15 3.02 1u00A1 PHE 423 HB3 0.02 -0.00 0.10 -0.04 3.06 3.13 1u00A1 PHE 423 HD2 0.02 -0.03 -0.12 -0.04 7.28 7.12 1u00A1 PHE 423 HE2 -0.00 -0.01 -0.12 -0.04 7.38 7.21 1u00A1 PHE 423 HZ -0.04 0.01 -0.13 -0.04 7.32 7.12 1u00A1 THR 424 H 0.20 0.23 0.20 -0.55 8.28 8.36 1u00A1 THR 424 HA 0.09 0.20 0.72 -0.75 4.39 4.65 1u00A1 THR 424 HB -0.02 0.06 -0.20 -0.04 4.32 4.12 1u00A1 THR 424 HG23 0.03 0.05 -0.05 -0.04 1.22 1.22 1u00A1 THR 425 H 0.06 0.11 0.16 -0.55 8.28 8.05 1u00A1 THR 425 HA 0.09 0.15 0.52 -0.75 4.39 4.40 1u00A1 THR 425 HB 0.06 -0.04 0.14 -0.04 4.32 4.44 1u00A1 THR 425 HG23 0.05 0.07 -0.06 -0.04 1.22 1.24 1u00A1 PHE 426 H 0.18 0.10 0.23 -0.55 8.34 8.30 1u00A1 PHE 426 HA 0.01 0.24 0.85 -0.75 4.62 4.96 1u00A1 PHE 426 HB2 0.00 0.01 0.08 -0.04 3.15 3.20 1u00A1 PHE 426 HB3 -0.00 0.00 0.09 -0.04 3.06 3.11 1u00A1 PHE 426 HD2 -0.00 0.01 -0.03 -0.04 7.28 7.21 1u00A1 PHE 426 HE2 -0.00 0.03 -0.05 -0.04 7.38 7.32 1u00A1 PHE 426 HZ -0.00 0.02 -0.16 -0.04 7.32 7.14 1u00A1 LYS 427 H 0.08 0.07 0.18 -0.55 8.42 8.19 1u00A1 LYS 427 HA -0.08 0.22 1.00 -0.75 4.32 4.71 1u00A1 ASP 428 H -0.02 0.18 0.18 -0.55 8.40 8.19 1u00A1 ASP 428 HA -0.00 -0.03 0.48 -0.75 4.63 4.33 1u00A1 ASP 428 HB2 0.02 0.02 0.15 -0.04 2.71 2.86 1u00A1 ASP 428 HB3 0.02 0.09 -0.04 -0.04 2.70 2.72 1u00A1 GLY 429 H 0.01 0.70 0.20 -0.55 8.43 8.80 1u00A1 GLY 429 HA2 0.02 -0.08 0.30 -0.51 4.01 3.73 1u00A1 GLY 429 HA3 0.02 0.05 0.35 -0.51 4.01 3.93 1u00A1 GLN 430 H 0.02 0.39 -0.41 -0.55 8.47 7.92 1u00A1 GLN 430 HA 0.02 -0.02 0.42 -0.75 4.36 4.03 1u00A1 GLN 430 HB2 0.04 0.01 0.15 -0.04 2.15 2.31 1u00A1 GLN 430 HB3 0.04 -0.05 0.13 -0.04 2.02 2.09 1u00A1 GLN 430 HG2 0.03 0.04 -0.11 -0.04 2.40 2.32 1u00A1 GLN 430 HG3 0.03 -0.00 0.10 -0.04 2.39 2.48 1u00A1 GLN 430 HE21 0.05 -0.06 0.09 -0.04 6.97 7.00 1u00A1 GLN 430 HE22 0.02 0.53 0.12 -0.04 7.69 8.32 1u00A1 THR 431 H 0.02 0.06 0.23 -0.55 8.28 8.04 1u00A1 THR 431 HA 0.02 0.44 0.93 -0.75 4.39 5.02 1u00A1 THR 431 HB 0.02 -0.13 0.15 -0.04 4.32 4.32 1u00A1 THR 431 HG23 0.02 0.08 -0.05 -0.04 1.22 1.23 1u00A1 ALA 432 H 0.01 0.07 0.08 -0.55 8.40 8.02 1u00A1 ALA 432 HA 0.01 0.39 1.06 -0.75 4.34 5.05 1u00A1 ALA 432 HB3 0.00 -0.02 -0.07 -0.04 1.41 1.28 1u00A1 MET 433 H -0.02 0.64 0.28 -0.55 8.47 8.81 1u00A1 MET 433 HA -0.03 0.11 0.86 -0.75 4.52 4.70 1u00A1 MET 433 HB2 -0.00 0.00 -0.37 -0.04 2.15 1.74 1u00A1 MET 433 HB3 -0.04 -0.04 -0.11 -0.04 2.03 1.81 1u00A1 MET 433 HG2 -0.10 0.14 -0.24 -0.04 2.63 2.39 1u00A1 MET 433 HG3 -0.03 -0.02 -0.03 -0.04 2.56 2.43 1u00A1 MET 433 HE3 0.06 -0.02 -0.35 -0.04 2.10 1.75 1u00A1 SER 434 H -0.07 0.14 0.10 -0.55 8.46 8.07 1u00A1 SER 434 HA -0.14 0.15 0.64 -0.75 4.49 4.38 1u00A1 SER 434 HB2 -0.07 -0.01 0.01 -0.04 3.95 3.84 1u00A1 SER 434 HB3 -0.08 -0.02 0.13 -0.04 3.93 3.93 1u00A1 ILE 435 H -0.38 0.75 0.36 -0.55 8.25 8.43 1u00A1 ILE 435 HA -0.22 0.16 0.77 -0.75 4.18 4.14 1u00A1 ILE 435 HB -1.46 -0.04 0.07 -0.04 1.89 0.42 1u00A1 ILE 435 HG12 -0.50 0.02 -0.12 -0.04 1.49 0.85 1u00A1 ILE 435 HG13 -0.57 -0.01 -0.17 -0.04 1.21 0.41 1u00A1 ILE 435 HG23 -0.20 0.00 -0.21 -0.04 0.93 0.48 1u00A1 ILE 435 HD13 -0.18 0.03 -0.27 -0.04 0.88 0.42 1u00A1 HIS 436 H -0.01 0.28 0.02 -0.55 8.41 8.17 1u00A1 HIS 436 HA -0.03 0.24 0.97 -0.75 4.63 5.05 1u00A1 HIS 436 HB2 -0.07 -0.02 -0.09 -0.04 3.26 3.05 1u00A1 HIS 436 HB3 -0.06 -0.09 0.20 -0.04 3.20 3.21 1u00A1 HIS 436 HD2 0.00 0.30 0.00 -0.04 6.97 7.23 1u00A1 HIS 436 HE1 -0.01 0.00 -0.11 -0.04 7.75 7.58 1u00A1 VAL 437 H 0.15 0.57 0.25 -0.55 8.24 8.67 1u00A1 VAL 437 HA 0.11 0.27 0.77 -0.75 4.13 4.52 1u00A1 VAL 437 HB 0.04 -0.09 0.13 -0.04 2.12 2.15 1u00A1 VAL 437 HG13 -0.07 0.02 -0.10 -0.04 0.97 0.78 1u00A1 VAL 437 HG23 -0.01 0.01 -0.16 -0.04 0.95 0.76 1u00A1 MET 438 H 0.06 0.72 0.34 -0.55 8.47 9.04 1u00A1 MET 438 HA -0.03 0.20 1.18 -0.75 4.52 5.12 1u00A1 MET 438 HB2 -0.05 -0.02 -0.39 -0.04 2.15 1.65 1u00A1 MET 438 HB3 -0.11 0.07 -0.22 -0.04 2.03 1.74 1u00A1 MET 438 HG2 -0.17 0.05 -0.26 -0.04 2.63 2.21 1u00A1 MET 438 HG3 -0.16 -0.02 -0.39 -0.04 2.56 1.95 1u00A1 MET 438 HE3 -0.21 0.02 -0.26 -0.04 2.10 1.61 1u00A1 GLN 439 H -0.00 0.57 0.25 -0.55 8.47 8.74 1u00A1 GLN 439 HA 0.04 0.39 1.03 -0.75 4.36 5.06 1u00A1 GLN 439 HB2 0.03 0.01 -0.15 -0.04 2.15 2.00 1u00A1 GLN 439 HB3 0.02 -0.01 0.07 -0.04 2.02 2.06 1u00A1 GLN 439 HG2 0.02 -0.07 -0.25 -0.04 2.40 2.05 1u00A1 GLN 439 HG3 0.03 0.11 -0.12 -0.04 2.39 2.37 1u00A1 GLN 439 HE21 0.01 -0.02 -0.04 -0.04 6.97 6.88 1u00A1 GLN 439 HE22 0.02 0.03 -0.06 -0.04 7.69 7.64 1u00A1 GLY 440 H 0.02 0.73 0.21 -0.55 8.43 8.84 1u00A1 GLY 440 HA2 0.01 -0.01 0.32 -0.51 4.01 3.82 1u00A1 GLY 440 HA3 0.00 0.13 0.79 -0.51 4.01 4.43 1u00A1 GLU 441 H 0.01 0.12 0.18 -0.55 8.60 8.36 1u00A1 GLU 441 HA 0.01 0.20 0.86 -0.75 4.29 4.61 1u00A1 GLU 441 HB2 0.02 0.07 0.10 -0.04 2.09 2.23 1u00A1 GLU 441 HB3 0.01 0.03 0.11 -0.04 1.99 2.11 1u00A1 GLU 441 HG2 0.01 -0.03 -0.03 -0.04 2.34 2.25 1u00A1 GLU 441 HG3 0.01 0.06 0.05 -0.04 2.34 2.41 1u00A1 ARG 442 H 0.01 0.01 -0.00 -0.55 8.46 7.92 1u00A1 ARG 442 HA 0.02 0.16 0.42 -0.75 4.34 4.18 1u00A1 ARG 442 HB2 -0.00 0.16 -0.00 -0.04 1.90 2.01 1u00A1 ARG 442 HB3 -0.00 -0.17 0.08 -0.04 1.80 1.67 1u00A1 ARG 442 HG2 0.05 0.07 -0.05 -0.04 1.67 1.69 1u00A1 ARG 442 HG3 0.03 -0.06 -0.04 -0.04 1.67 1.56 1u00A1 ARG 442 HD2 0.09 -0.01 -0.26 -0.04 3.22 3.00 1u00A1 ARG 442 HD3 -0.00 0.09 0.00 -0.04 3.22 3.26 1u00A1 GLU 443 H 0.00 0.04 0.15 -0.55 8.60 8.24 1u00A1 GLU 443 HA -0.00 0.25 0.28 -0.75 4.29 4.06 1u00A1 GLU 443 HB2 0.00 -0.05 0.13 -0.04 2.09 2.13 1u00A1 GLU 443 HB3 -0.00 0.01 0.08 -0.04 1.99 2.03 1u00A1 GLU 443 HG2 0.01 -0.05 0.03 -0.04 2.34 2.29 1u00A1 GLU 443 HG3 0.01 0.04 -0.06 -0.04 2.34 2.29 1u00A1 LEU 444 H -0.02 -0.03 -0.02 -0.55 8.37 7.76 1u00A1 LEU 444 HA -0.02 0.36 0.92 -0.75 4.35 4.86 1u00A1 LEU 444 HB2 -0.03 -0.12 0.00 -0.04 1.64 1.46 1u00A1 LEU 444 HB3 -0.02 0.09 0.12 -0.04 1.64 1.80 1u00A1 LEU 444 HG -0.02 -0.12 -0.01 -0.04 1.64 1.45 1u00A1 LEU 444 HD13 -0.03 0.01 -0.01 -0.04 0.93 0.86 1u00A1 LEU 444 HD23 -0.01 0.04 -0.15 -0.04 0.89 0.72 1u00A1 VAL 445 H -0.02 0.72 0.15 -0.55 8.24 8.53 1u00A1 VAL 445 HA -0.04 0.06 0.09 -0.75 4.13 3.49 1u00A1 VAL 445 HB -0.00 -0.01 0.07 -0.04 2.12 2.14 1u00A1 VAL 445 HG13 0.05 0.00 -0.22 -0.04 0.97 0.77 1u00A1 VAL 445 HG23 -0.03 0.01 -0.29 -0.04 0.95 0.59 1u00A1 GLN 446 H -0.02 0.07 -0.26 -0.55 8.47 7.72 1u00A1 GLN 446 HA -0.00 0.11 0.28 -0.75 4.36 4.00 1u00A1 GLN 446 HB2 -0.02 0.03 0.06 -0.04 2.15 2.18 1u00A1 GLN 446 HB3 -0.01 -0.01 0.06 -0.04 2.02 2.01 1u00A1 GLN 446 HG2 -0.03 -0.12 -0.08 -0.04 2.40 2.13 1u00A1 GLN 446 HG3 -0.04 0.04 -0.26 -0.04 2.39 2.08 1u00A1 GLN 446 HE21 -0.03 0.01 -0.03 -0.04 6.97 6.88 1u00A1 GLN 446 HE22 -0.04 0.01 -0.06 -0.04 7.69 7.55 1u00A1 ASP 447 H -0.03 0.28 -0.54 -0.55 8.40 7.57 1u00A1 ASP 447 HA -0.03 0.23 0.95 -0.75 4.63 5.02 1u00A1 ASP 447 HB2 -0.03 -0.05 -0.03 -0.04 2.71 2.56 1u00A1 ASP 447 HB3 -0.05 -0.04 0.12 -0.04 2.70 2.70 1u00A1 CYS 448 H -0.02 0.49 -0.27 -0.55 8.50 8.16 1u00A1 CYS 448 HA -0.01 0.08 0.83 -0.75 4.58 4.72 1u00A1 CYS 448 HB2 -0.04 0.01 -0.23 -0.04 2.97 2.67 1u00A1 CYS 448 HB3 -0.02 0.02 -0.23 -0.04 2.97 2.69 1u00A1 ARG 449 H 0.00 0.76 0.28 -0.55 8.46 8.95 1u00A1 ARG 449 HA 0.02 0.13 0.79 -0.75 4.34 4.52 1u00A1 ARG 449 HB2 0.02 -0.03 0.03 -0.04 1.90 1.88 1u00A1 ARG 449 HB3 0.02 0.04 0.17 -0.04 1.80 1.98 1u00A1 ARG 449 HG2 0.03 -0.03 -0.42 -0.04 1.67 1.21 1u00A1 ARG 449 HG3 0.03 0.05 -0.09 -0.04 1.67 1.62 1u00A1 ARG 449 HD2 0.03 -0.07 -0.06 -0.04 3.22 3.07 1u00A1 ARG 449 HD3 0.04 0.05 -0.10 -0.04 3.22 3.16 1u00A1 SER 450 H 0.04 0.16 0.13 -0.55 8.46 8.25 1u00A1 SER 450 HA 0.04 0.07 0.53 -0.75 4.49 4.38 1u00A1 SER 450 HB2 0.20 0.02 0.02 -0.04 3.95 4.15 1u00A1 SER 450 HB3 0.10 -0.01 0.12 -0.04 3.93 4.10 1u00A1 LEU 451 H 0.05 0.69 0.43 -0.55 8.37 9.00 1u00A1 LEU 451 HA 0.04 0.16 0.88 -0.75 4.35 4.69 1u00A1 LEU 451 HB2 0.03 0.02 -0.02 -0.04 1.64 1.62 1u00A1 LEU 451 HB3 0.02 -0.03 -0.07 -0.04 1.64 1.52 1u00A1 LEU 451 HG 0.03 0.02 -0.17 -0.04 1.64 1.48 1u00A1 LEU 451 HD13 0.03 -0.01 -0.16 -0.04 0.93 0.75 1u00A1 LEU 451 HD23 0.03 0.01 -0.18 -0.04 0.89 0.71 1u00A1 ALA 452 H 0.12 0.41 0.29 -0.55 8.40 8.68 1u00A1 ALA 452 HA 0.06 0.09 0.45 -0.75 4.34 4.19 1u00A1 ALA 452 HB3 0.05 0.04 -0.07 -0.04 1.41 1.39 1u00A1 ARG 453 H 0.08 0.33 0.20 -0.55 8.46 8.52 1u00A1 ARG 453 HA 0.09 0.32 1.02 -0.75 4.34 5.02 1u00A1 ARG 453 HB2 -0.15 -0.01 -0.14 -0.04 1.90 1.56 1u00A1 ARG 453 HB3 -0.05 -0.02 0.01 -0.04 1.80 1.70 1u00A1 ARG 453 HG2 -0.07 0.05 -0.14 -0.04 1.67 1.48 1u00A1 ARG 453 HG3 -0.10 -0.00 -0.11 -0.04 1.67 1.41 1u00A1 ARG 453 HD2 -0.12 -0.01 -0.11 -0.04 3.22 2.95 1u00A1 ARG 453 HD3 -0.13 -0.04 -0.12 -0.04 3.22 2.89 1u00A1 PHE 454 H -0.10 0.63 0.33 -0.55 8.34 8.65 1u00A1 PHE 454 HA -0.02 0.11 0.47 -0.75 4.62 4.42 1u00A1 PHE 454 HB2 -0.02 -0.00 0.15 -0.04 3.15 3.24 1u00A1 PHE 454 HB3 -0.02 0.08 -0.07 -0.04 3.06 3.01 1u00A1 PHE 454 HD2 -0.02 0.03 -0.26 -0.04 7.28 6.99 1u00A1 PHE 454 HE2 -0.04 0.01 -0.31 -0.04 7.38 7.00 1u00A1 PHE 454 HZ -0.02 0.02 -0.33 -0.04 7.32 6.95 1u00A1 ALA 455 H 0.15 0.21 0.16 -0.55 8.40 8.37 1u00A1 ALA 455 HA -0.18 0.23 1.14 -0.75 4.34 4.77 1u00A1 ALA 455 HB3 -0.02 -0.00 -0.12 -0.04 1.41 1.23 1u00A1 LEU 456 H -0.10 0.60 0.26 -0.55 8.37 8.59 1u00A1 LEU 456 HA 0.08 0.13 0.76 -0.75 4.35 4.56 1u00A1 LEU 456 HB2 0.02 0.01 -0.03 -0.04 1.64 1.59 1u00A1 LEU 456 HB3 -0.02 -0.03 0.06 -0.04 1.64 1.60 1u00A1 LEU 456 HG 0.03 0.00 -0.48 -0.04 1.64 1.15 1u00A1 LEU 456 HD13 0.07 0.03 -0.22 -0.04 0.93 0.76 1u00A1 LEU 456 HD23 0.05 -0.03 -0.34 -0.04 0.89 0.53 1u00A1 ARG 457 H 0.05 0.25 0.09 -0.55 8.46 8.30 1u00A1 ARG 457 HA 0.02 0.22 0.95 -0.75 4.34 4.77 1u00A1 ARG 457 HB2 0.03 0.03 -0.00 -0.04 1.90 1.92 1u00A1 ARG 457 HB3 0.02 -0.02 0.05 -0.04 1.80 1.81 1u00A1 ARG 457 HG2 0.01 0.00 -0.15 -0.04 1.67 1.49 1u00A1 ARG 457 HG3 0.02 -0.07 -0.53 -0.04 1.67 1.06 1u00A1 ARG 457 HD2 0.03 0.03 -0.06 -0.04 3.22 3.17 1u00A1 ARG 457 HD3 0.02 0.01 -0.05 -0.04 3.22 3.16 1u00A1 GLY 458 H 0.02 0.17 0.18 -0.55 8.43 8.25 1u00A1 GLY 458 HA2 0.02 0.00 0.31 -0.51 4.01 3.83 1u00A1 GLY 458 HA3 0.02 0.08 0.50 -0.51 4.01 4.11 1u00A1 ILE 459 H 0.02 0.44 -0.11 -0.55 8.25 8.06 1u00A1 ILE 459 HA 0.03 0.00 0.39 -0.75 4.18 3.85 1u00A1 ILE 459 HB 0.03 -0.04 -0.10 -0.04 1.89 1.74 1u00A1 ILE 459 HG12 0.04 -0.04 -0.25 -0.04 1.49 1.20 1u00A1 ILE 459 HG13 0.03 0.01 -0.37 -0.04 1.21 0.84 1u00A1 ILE 459 HG23 0.04 0.03 -0.20 -0.04 0.93 0.75 1u00A1 ILE 459 HD13 0.03 -0.05 -0.45 -0.04 0.88 0.37 1u00A1 PRO 460 HA 0.02 0.02 0.30 -0.51 4.44 4.27 1u00A1 PRO 460 HB2 0.02 0.03 -0.17 -0.04 2.28 2.12 1u00A1 PRO 460 HB3 0.02 0.04 0.04 -0.04 2.02 2.08 1u00A1 PRO 460 HG2 0.03 -0.06 0.04 -0.04 2.03 1.99 1u00A1 PRO 460 HG3 0.02 0.05 0.06 -0.04 2.03 2.12 1u00A1 PRO 460 HD2 0.03 -0.02 0.14 -0.04 3.68 3.79 1u00A1 PRO 460 HD3 0.03 0.18 0.25 -0.04 3.65 4.07 1u00A1 ALA 461 H 0.02 0.08 0.12 -0.55 8.40 8.07 1u00A1 ALA 461 HA 0.02 0.13 0.22 -0.75 4.34 3.96 1u00A1 ALA 461 HB3 0.02 -0.01 0.10 -0.04 1.41 1.47 1u00A1 LEU 462 H 0.02 0.22 0.26 -0.55 8.37 8.32 1u00A1 LEU 462 HA 0.01 0.18 0.74 -0.75 4.35 4.54 1u00A1 LEU 462 HB2 0.02 -0.08 -0.04 -0.04 1.64 1.49 1u00A1 LEU 462 HB3 0.01 0.04 0.06 -0.04 1.64 1.71 1u00A1 LEU 462 HG 0.02 0.02 -0.79 -0.04 1.64 0.86 1u00A1 LEU 462 HD13 0.03 -0.02 -0.19 -0.04 0.93 0.71 1u00A1 LEU 462 HD23 0.02 0.01 -0.04 -0.04 0.89 0.84 1u00A1 PRO 463 HA -0.00 -0.04 0.51 -0.51 4.44 4.40 1u00A1 PRO 463 HB2 -0.01 0.10 -0.05 -0.04 2.28 2.28 1u00A1 PRO 463 HB3 -0.01 0.05 0.09 -0.04 2.02 2.11 1u00A1 PRO 463 HG2 -0.00 0.09 0.06 -0.04 2.03 2.14 1u00A1 PRO 463 HG3 -0.00 0.05 0.08 -0.04 2.03 2.11 1u00A1 PRO 463 HD2 0.01 0.12 0.16 -0.04 3.68 3.93 1u00A1 PRO 463 HD3 0.01 0.18 0.20 -0.04 3.65 4.00 1u00A1 ALA 464 H -0.03 0.06 0.05 -0.55 8.40 7.94 1u00A1 ALA 464 HA -0.02 0.00 -0.01 -0.75 4.34 3.56 1u00A1 ALA 464 HB3 -0.10 0.01 -0.18 -0.04 1.41 1.09 1u00A1 GLY 465 H 0.00 0.03 0.01 -0.55 8.43 7.92 1u00A1 GLY 465 HA2 0.01 0.03 0.36 -0.51 4.01 3.90 1u00A1 GLY 465 HA3 -0.02 0.12 0.50 -0.51 4.01 4.11 1u00A1 GLY 466 H 0.01 0.29 -0.18 -0.55 8.43 8.00 1u00A1 GLY 466 HA2 0.00 0.13 0.49 -0.51 4.01 4.12 1u00A1 GLY 466 HA3 0.01 0.03 0.20 -0.51 4.01 3.74 1u00A1 ALA 467 H 0.03 -0.03 0.02 -0.55 8.40 7.88 1u00A1 ALA 467 HA 0.06 0.07 0.41 -0.75 4.34 4.13 1u00A1 ALA 467 HB3 0.05 0.01 -0.01 -0.04 1.41 1.42 1u00A1 HIS 468 H 0.15 0.04 0.22 -0.55 8.41 8.27 1u00A1 HIS 468 HA 0.03 0.30 0.87 -0.75 4.63 5.08 1u00A1 HIS 468 HB2 0.01 0.10 0.04 -0.04 3.26 3.38 1u00A1 HIS 468 HB3 0.02 -0.17 0.24 -0.04 3.20 3.25 1u00A1 HIS 468 HD2 0.02 0.12 -0.29 -0.04 6.97 6.78 1u00A1 HIS 468 HE1 -0.01 -0.01 -0.04 -0.04 7.75 7.65 1u00A1 ILE 469 H 0.21 0.71 0.30 -0.55 8.25 8.92 1u00A1 ILE 469 HA 0.14 0.31 1.03 -0.75 4.18 4.90 1u00A1 ILE 469 HB 0.19 0.01 -0.10 -0.04 1.89 1.95 1u00A1 ILE 469 HG12 0.08 -0.03 -0.27 -0.04 1.49 1.23 1u00A1 ILE 469 HG13 0.09 0.05 -0.30 -0.04 1.21 1.02 1u00A1 ILE 469 HG23 0.14 -0.01 -0.28 -0.04 0.93 0.73 1u00A1 ILE 469 HD13 0.09 -0.05 -0.50 -0.04 0.88 0.38 1u00A1 ARG 470 H 0.11 0.67 0.33 -0.55 8.46 9.01 1u00A1 ARG 470 HA 0.16 0.21 0.96 -0.75 4.34 4.92 1u00A1 ARG 470 HB2 0.03 -0.02 -0.01 -0.04 1.90 1.86 1u00A1 ARG 470 HB3 0.06 -0.01 0.10 -0.04 1.80 1.90 1u00A1 ARG 470 HG2 0.08 -0.04 -0.30 -0.04 1.67 1.37 1u00A1 ARG 470 HG3 0.08 0.07 -0.12 -0.04 1.67 1.66 1u00A1 ARG 470 HD2 0.01 -0.01 -0.10 -0.04 3.22 3.09 1u00A1 ARG 470 HD3 0.03 -0.02 -0.13 -0.04 3.22 3.07 1u00A1 VAL 471 H 0.28 0.69 0.29 -0.55 8.24 8.95 1u00A1 VAL 471 HA 0.19 0.39 1.12 -0.75 4.13 5.08 1u00A1 VAL 471 HB 0.35 -0.01 0.11 -0.04 2.12 2.53 1u00A1 VAL 471 HG13 0.36 -0.01 -0.20 -0.04 0.97 1.07 1u00A1 VAL 471 HG23 0.13 -0.02 -0.15 -0.04 0.95 0.87 1u00A1 THR 472 H 0.19 0.61 0.32 -0.55 8.28 8.84 1u00A1 THR 472 HA 0.19 0.26 1.19 -0.75 4.39 5.28 1u00A1 THR 472 HB 0.11 -0.07 0.13 -0.04 4.32 4.45 1u00A1 THR 472 HG23 0.09 0.00 -0.25 -0.04 1.22 1.02 1u00A1 PHE 473 H 0.30 0.78 0.39 -0.55 8.34 9.25 1u00A1 PHE 473 HA 0.05 0.22 0.98 -0.75 4.62 5.12 1u00A1 PHE 473 HB2 0.04 0.03 0.10 -0.04 3.15 3.28 1u00A1 PHE 473 HB3 0.04 0.01 -0.04 -0.04 3.06 3.02 1u00A1 PHE 473 HD2 0.05 -0.06 -0.33 -0.04 7.28 6.91 1u00A1 PHE 473 HE2 0.03 -0.01 -0.18 -0.04 7.38 7.18 1u00A1 PHE 473 HZ 0.01 0.06 -0.35 -0.04 7.32 7.00 1u00A1 GLN 474 H 0.05 0.72 0.40 -0.55 8.47 9.10 1u00A1 GLN 474 HA 0.08 0.28 1.09 -0.75 4.36 5.06 1u00A1 GLN 474 HB2 0.05 -0.00 -0.05 -0.04 2.15 2.10 1u00A1 GLN 474 HB3 0.02 -0.04 0.14 -0.04 2.02 2.10 1u00A1 GLN 474 HG2 0.02 -0.03 -0.41 -0.04 2.40 1.94 1u00A1 GLN 474 HG3 0.03 0.08 -0.07 -0.04 2.39 2.39 1u00A1 GLN 474 HE21 0.00 -0.01 -0.09 -0.04 6.97 6.83 1u00A1 GLN 474 HE22 0.01 -0.05 -0.16 -0.04 7.69 7.45 1u00A1 VAL 475 H 0.05 0.72 0.32 -0.55 8.24 8.78 1u00A1 VAL 475 HA 0.02 0.37 0.95 -0.75 4.13 4.71 1u00A1 VAL 475 HB 0.04 -0.05 0.11 -0.04 2.12 2.18 1u00A1 VAL 475 HG13 0.02 0.04 -0.19 -0.04 0.97 0.80 1u00A1 VAL 475 HG23 0.06 -0.01 -0.15 -0.04 0.95 0.80 1u00A1 ASP 476 H 0.01 0.53 0.13 -0.55 8.40 8.52 1u00A1 ASP 476 HA 0.01 0.14 0.64 -0.75 4.63 4.67 1u00A1 ASP 476 HB2 0.00 -0.00 0.15 -0.04 2.71 2.82 1u00A1 ASP 476 HB3 0.00 0.09 0.04 -0.04 2.70 2.79 1u00A1 ALA 477 H 0.01 0.16 0.17 -0.55 8.40 8.19 1u00A1 ALA 477 HA 0.01 0.16 0.28 -0.75 4.34 4.04 1u00A1 ALA 477 HB3 0.00 0.02 0.10 -0.04 1.41 1.50 1u00A1 ASP 478 H 0.00 -0.01 -0.28 -0.55 8.40 7.56 1u00A1 ASP 478 HA 0.00 0.24 0.82 -0.75 4.63 4.94 1u00A1 ASP 478 HB2 -0.00 -0.09 -0.02 -0.04 2.71 2.57 1u00A1 ASP 478 HB3 -0.00 0.05 0.14 -0.04 2.70 2.85 1u00A1 GLY 479 H 0.00 0.58 -0.40 -0.55 8.43 8.07 1u00A1 GLY 479 HA2 0.01 0.07 0.20 -0.51 4.01 3.78 1u00A1 GLY 479 HA3 0.00 0.10 0.44 -0.51 4.01 4.04 1u00A1 LEU 480 H -0.00 -0.07 -0.32 -0.55 8.37 7.43 1u00A1 LEU 480 HA -0.01 0.19 0.54 -0.75 4.35 4.32 1u00A1 LEU 480 HB2 -0.01 0.02 0.01 -0.04 1.64 1.62 1u00A1 LEU 480 HB3 -0.01 -0.15 0.04 -0.04 1.64 1.48 1u00A1 LEU 480 HG -0.02 0.07 -0.42 -0.04 1.64 1.23 1u00A1 LEU 480 HD13 -0.02 0.04 -0.21 -0.04 0.93 0.70 1u00A1 LEU 480 HD23 -0.02 -0.01 -0.11 -0.04 0.89 0.70 1u00A1 LEU 481 H -0.02 0.44 0.27 -0.55 8.37 8.50 1u00A1 LEU 481 HA -0.02 0.36 0.99 -0.75 4.35 4.94 1u00A1 LEU 481 HB2 -0.01 0.04 0.06 -0.04 1.64 1.69 1u00A1 LEU 481 HB3 -0.04 -0.01 0.23 -0.04 1.64 1.78 1u00A1 LEU 481 HG -0.15 -0.07 -0.34 -0.04 1.64 1.04 1u00A1 LEU 481 HD13 -0.09 0.04 -0.04 -0.04 0.93 0.80 1u00A1 LEU 481 HD23 -0.06 -0.01 -0.08 -0.04 0.89 0.69 1u00A1 SER 482 H -0.03 0.61 0.38 -0.55 8.46 8.87 1u00A1 SER 482 HA -0.09 0.31 0.98 -0.75 4.49 4.94 1u00A1 SER 482 HB2 -0.02 -0.05 0.11 -0.04 3.95 3.96 1u00A1 SER 482 HB3 -0.05 0.03 0.06 -0.04 3.93 3.93 1u00A1 VAL 483 H -0.14 0.57 0.31 -0.55 8.24 8.43 1u00A1 VAL 483 HA -0.09 0.41 0.97 -0.75 4.13 4.67 1u00A1 VAL 483 HB -0.01 -0.09 0.02 -0.04 2.12 2.00 1u00A1 VAL 483 HG13 0.07 -0.01 -0.25 -0.04 0.97 0.74 1u00A1 VAL 483 HG23 -0.69 -0.01 -0.21 -0.04 0.95 -0.01 1u00A1 THR 484 H 0.12 0.64 0.31 -0.55 8.28 8.81 1u00A1 THR 484 HA 0.11 0.29 1.29 -0.75 4.39 5.32 1u00A1 THR 484 HB 0.08 -0.06 0.11 -0.04 4.32 4.42 1u00A1 THR 484 HG23 0.06 0.00 -0.16 -0.04 1.22 1.09 1u00A1 ALA 485 H 0.24 0.72 0.40 -0.55 8.40 9.21 1u00A1 ALA 485 HA 0.14 0.29 0.99 -0.75 4.34 5.00 1u00A1 ALA 485 HB3 0.08 -0.03 -0.03 -0.04 1.41 1.39 1u00A1 MET 486 H 0.10 0.52 0.30 -0.55 8.47 8.85 1u00A1 MET 486 HA 0.06 0.38 1.09 -0.75 4.52 5.29 1u00A1 MET 486 HB2 0.06 -0.03 -0.30 -0.04 2.15 1.84 1u00A1 MET 486 HB3 0.05 -0.04 -0.00 -0.04 2.03 2.00 1u00A1 MET 486 HG2 0.03 0.04 -0.26 -0.04 2.63 2.40 1u00A1 MET 486 HG3 0.03 0.22 -0.16 -0.04 2.56 2.62 1u00A1 MET 486 HE3 0.03 -0.01 -0.10 -0.04 2.10 1.98 1u00A1 GLU 487 H 0.04 0.58 0.18 -0.55 8.60 8.86 1u00A1 GLU 487 HA 0.06 0.31 0.91 -0.75 4.29 4.82 1u00A1 GLU 487 HB2 0.05 0.03 -0.08 -0.04 2.09 2.05 1u00A1 GLU 487 HB3 0.04 -0.05 0.09 -0.04 1.99 2.02 1u00A1 GLU 487 HG2 0.07 0.04 0.04 -0.04 2.34 2.44 1u00A1 GLU 487 HG3 0.05 0.05 -0.03 -0.04 2.34 2.36 1u00A1 LYS 488 H 0.04 0.40 0.34 -0.55 8.42 8.64 1u00A1 LYS 488 HA -0.04 0.12 0.21 -0.75 4.32 3.85 1u00A1 LYS 488 HB2 -0.20 0.06 0.12 -0.04 1.87 1.81 1u00A1 LYS 488 HB3 0.01 -0.10 0.26 -0.04 1.79 1.92 1u00A1 LYS 488 HG2 -0.02 0.00 -0.21 -0.04 1.46 1.19 1u00A1 LYS 488 HG3 -0.07 0.01 -0.04 -0.04 1.46 1.32 1u00A1 LYS 488 HD2 -0.23 0.01 -0.01 -0.04 1.69 1.41 1u00A1 LYS 488 HD3 0.00 -0.00 0.02 -0.04 1.68 1.66 1u00A1 LYS 488 HE2 -0.03 0.00 -0.03 -0.04 2.99 2.89 1u00A1 LYS 488 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 1u00A1 SER 489 H 0.02 0.04 0.07 -0.55 8.46 8.04 1u00A1 SER 489 HA 0.01 0.14 0.29 -0.75 4.49 4.18 1u00A1 SER 489 HB2 0.01 0.05 0.09 -0.04 3.95 4.07 1u00A1 SER 489 HB3 0.02 -0.01 0.12 -0.04 3.93 4.02 1u00A1 THR 490 H 0.02 -0.05 -0.18 -0.55 8.28 7.51 1u00A1 THR 490 HA 0.01 0.26 0.92 -0.75 4.39 4.83 1u00A1 THR 490 HB 0.01 0.05 0.12 -0.04 4.32 4.46 1u00A1 THR 490 HG23 0.02 0.00 -0.06 -0.04 1.22 1.14 1u00A1 GLY 491 H 0.01 0.20 -0.10 -0.55 8.43 8.00 1u00A1 GLY 491 HA2 0.01 0.11 0.34 -0.51 4.01 3.96 1u00A1 GLY 491 HA3 0.01 0.08 0.52 -0.51 4.01 4.12 1u00A1 VAL 492 H 0.02 -0.10 -0.36 -0.55 8.24 7.25 1u00A1 VAL 492 HA 0.02 0.07 0.42 -0.75 4.13 3.89 1u00A1 VAL 492 HB 0.02 0.00 0.08 -0.04 2.12 2.18 1u00A1 VAL 492 HG13 0.03 -0.01 -0.15 -0.04 0.97 0.80 1u00A1 VAL 492 HG23 0.03 0.02 0.06 -0.04 0.95 1.02 1u00A1 GLU 493 H 0.03 0.19 0.30 -0.55 8.60 8.58 1u00A1 GLU 493 HA 0.07 0.28 0.93 -0.75 4.29 4.81 1u00A1 GLU 493 HB2 0.06 0.01 0.10 -0.04 2.09 2.21 1u00A1 GLU 493 HB3 0.04 0.08 -0.12 -0.04 1.99 1.95 1u00A1 GLU 493 HG2 0.02 0.02 0.05 -0.04 2.34 2.39 1u00A1 GLU 493 HG3 0.03 -0.06 -0.14 -0.04 2.34 2.12 1u00A1 ALA 494 H 0.13 0.63 0.42 -0.55 8.40 9.04 1u00A1 ALA 494 HA 0.06 0.11 0.63 -0.75 4.34 4.38 1u00A1 ALA 494 HB3 0.23 -0.01 0.10 -0.04 1.41 1.69 1u00A1 SER 495 H -0.12 0.28 0.25 -0.55 8.46 8.32 1u00A1 SER 495 HA -0.30 0.30 0.99 -0.75 4.49 4.72 1u00A1 SER 495 HB2 -0.13 0.05 0.04 -0.04 3.95 3.88 1u00A1 SER 495 HB3 -0.04 -0.01 -0.10 -0.04 3.93 3.74 1u00A1 ILE 496 H -0.48 0.57 0.38 -0.55 8.25 8.17 1u00A1 ILE 496 HA -0.28 0.14 0.63 -0.75 4.18 3.92 1u00A1 ILE 496 HB -0.23 0.07 0.03 -0.04 1.89 1.71 1u00A1 ILE 496 HG12 -0.79 0.01 -0.05 -0.04 1.49 0.62 1u00A1 ILE 496 HG13 -0.26 -0.10 -0.06 -0.04 1.21 0.75 1u00A1 ILE 496 HG23 -0.75 -0.00 -0.18 -0.04 0.93 -0.05 1u00A1 ILE 496 HD13 -0.02 0.00 -0.21 -0.04 0.88 0.61 1u00A1 GLN 497 H -0.13 0.23 0.19 -0.55 8.47 8.21 1u00A1 GLN 497 HA -0.09 0.36 1.05 -0.75 4.36 4.92 1u00A1 GLN 497 HB2 -0.06 -0.03 0.10 -0.04 2.15 2.11 1u00A1 GLN 497 HB3 -0.05 0.02 -0.05 -0.04 2.02 1.90 1u00A1 GLN 497 HG2 -0.06 0.05 -0.04 -0.04 2.40 2.31 1u00A1 GLN 497 HG3 -0.07 -0.05 -0.20 -0.04 2.39 2.02 1u00A1 GLN 497 HE21 -0.03 -0.00 -0.06 -0.04 6.97 6.84 1u00A1 GLN 497 HE22 -0.04 0.01 -0.09 -0.04 7.69 7.53 1u00A1 VAL 498 H -0.06 0.77 0.26 -0.55 8.24 8.66 1u00A1 VAL 498 HA -0.03 0.12 0.93 -0.75 4.13 4.40 1u00A1 VAL 498 HB -0.03 -0.02 0.10 -0.04 2.12 2.12 1u00A1 VAL 498 HG13 -0.01 0.05 -0.11 -0.04 0.97 0.87 1u00A1 VAL 498 HG23 -0.04 -0.01 -0.22 -0.04 0.95 0.63 1u00A1 LYS 499 H -0.02 0.12 0.09 -0.55 8.42 8.06 1u00A1 LYS 499 HA -0.01 0.03 0.47 -0.75 4.32 4.06 1u00A1 PRO 500 HA 0.00 0.04 0.53 -0.51 4.44 4.50 1u00A1 PRO 500 HB2 -0.00 -0.03 0.02 -0.04 2.28 2.22 1u00A1 PRO 500 HB3 -0.00 0.03 0.10 -0.04 2.02 2.11 1u00A1 PRO 500 HG2 -0.00 0.07 0.06 -0.04 2.03 2.11 1u00A1 PRO 500 HG3 -0.00 0.14 -0.11 -0.04 2.03 2.01 1u00A1 PRO 500 HD2 -0.00 0.02 0.18 -0.04 3.68 3.83 1u00A1 PRO 500 HD3 -0.01 0.08 0.10 -0.04 3.65 3.78 1u00A1 SER 501 H 0.01 0.19 0.14 -0.55 8.46 8.26 1u00A1 SER 501 HA 0.04 0.12 0.52 -0.75 4.49 4.41 1u00A1 SER 501 HB2 0.07 -0.18 0.16 -0.04 3.95 3.95 1u00A1 SER 501 HB3 0.03 0.10 -0.11 -0.04 3.93 3.92 1u00A1 TYR 502 H 0.16 0.11 0.11 -0.55 8.29 8.12 1u00A1 TYR 502 HA 0.00 -0.07 0.20 -0.75 4.56 3.93 1u00A1 TYR 502 HB2 0.00 -0.03 0.15 -0.04 3.06 3.15 1u00A1 TYR 502 HB3 0.00 0.02 0.17 -0.04 2.98 3.13 1u00A1 TYR 502 HD2 0.00 0.00 -0.02 -0.04 7.15 7.09 1u00A1 TYR 502 HE2 0.00 -0.04 -0.02 -0.04 6.85 6.76 1u00A1 GLY 503 H -0.41 -0.03 0.08 -0.55 8.43 7.53 1u00A1 GLY 503 HA2 -0.10 0.12 0.13 -0.51 4.01 3.65 1u00A1 GLY 503 HA3 -0.20 0.01 0.32 -0.51 4.01 3.63 1u00A1 LEU 504 H -0.07 0.14 0.17 -0.55 8.37 8.06 1u00A1 LEU 504 HA -0.05 0.13 0.81 -0.75 4.35 4.48 1u00A1 LEU 504 HB2 -0.02 -0.01 0.11 -0.04 1.64 1.68 1u00A1 LEU 504 HB3 -0.01 -0.04 0.05 -0.04 1.64 1.60 1u00A1 LEU 504 HG -0.00 0.08 -0.02 -0.04 1.64 1.66 1u00A1 LEU 504 HD13 0.01 0.00 -0.05 -0.04 0.93 0.84 1u00A1 LEU 504 HD23 0.02 -0.00 0.01 -0.04 0.89 0.88 1u00A1 THR 505 H -0.05 0.16 0.06 -0.55 8.28 7.90 1u00A1 THR 505 HA -0.06 0.15 0.63 -0.75 4.39 4.36 1u00A1 THR 505 HB -0.02 0.16 0.14 -0.04 4.32 4.56 1u00A1 THR 505 HG23 0.00 0.01 0.13 -0.04 1.22 1.32 1u00A1 ASP 506 H -0.02 0.22 0.17 -0.55 8.40 8.21 1u00A1 ASP 506 HA -0.01 0.15 0.50 -0.75 4.63 4.52 1u00A1 ASP 506 HB2 -0.01 -0.02 0.18 -0.04 2.71 2.81 1u00A1 ASP 506 HB3 -0.01 0.05 0.07 -0.04 2.70 2.77 1u00A1 SER 507 H -0.00 0.04 -0.23 -0.55 8.46 7.72 1u00A1 SER 507 HA 0.00 0.14 0.33 -0.75 4.49 4.21 1u00A1 SER 507 HB2 0.00 0.08 0.06 -0.04 3.95 4.05 1u00A1 SER 507 HB3 0.00 -0.01 0.08 -0.04 3.93 3.96 1u00A1 GLU 508 H 0.00 0.03 -0.19 -0.55 8.60 7.90 1u00A1 GLU 508 HA 0.01 0.10 0.52 -0.75 4.29 4.18 1u00A1 ILE 509 H -0.00 0.47 -0.23 -0.55 8.25 7.93 1u00A1 ILE 509 HA 0.01 0.04 0.44 -0.75 4.18 3.92 1u00A1 ILE 509 HB -0.00 0.08 0.14 -0.04 1.89 2.07 1u00A1 ILE 509 HG12 -0.00 -0.02 -0.04 -0.04 1.49 1.39 1u00A1 ILE 509 HG13 -0.01 -0.03 -0.04 -0.04 1.21 1.09 1u00A1 ILE 509 HG23 0.00 0.00 -0.11 -0.04 0.93 0.78 1u00A1 ILE 509 HD13 -0.01 -0.00 -0.08 -0.04 0.88 0.74 1u00A1 ALA 510 H 0.00 0.56 -0.10 -0.55 8.40 8.32 1u00A1 ALA 510 HA 0.01 0.04 0.42 -0.75 4.34 4.05 1u00A1 ALA 510 HB3 0.00 0.02 0.12 -0.04 1.41 1.52 1u00A1 SER 511 H 0.01 0.44 -0.26 -0.55 8.46 8.11 1u00A1 SER 511 HA 0.02 0.01 0.41 -0.75 4.49 4.18 1u00A1 SER 511 HB2 0.02 -0.02 0.10 -0.04 3.95 4.01 1u00A1 SER 511 HB3 0.02 0.07 0.21 -0.04 3.93 4.19 1u00A1 MET 512 H 0.02 0.53 -0.15 -0.55 8.47 8.33 1u00A1 MET 512 HA 0.03 0.02 0.48 -0.75 4.52 4.30 1u00A1 MET 512 HB2 0.02 0.13 0.19 -0.04 2.15 2.44 1u00A1 MET 512 HB3 0.02 -0.13 0.03 -0.04 2.03 1.90 1u00A1 MET 512 HG2 0.02 -0.01 0.06 -0.04 2.63 2.66 1u00A1 MET 512 HG3 0.02 0.10 0.08 -0.04 2.56 2.72 1u00A1 MET 512 HE3 0.01 -0.01 0.06 -0.04 2.10 2.12 1u00A1 ILE 513 H 0.02 0.62 -0.08 -0.55 8.25 8.25 1u00A1 ILE 513 HA 0.02 -0.00 0.65 -0.75 4.18 4.09 1u00A1 ILE 513 HB 0.01 0.09 0.20 -0.04 1.89 2.15 1u00A1 ILE 513 HG12 0.01 -0.05 0.08 -0.04 1.49 1.49 1u00A1 ILE 513 HG13 0.01 0.02 0.10 -0.04 1.21 1.29 1u00A1 ILE 513 HG23 0.01 -0.01 -0.06 -0.04 0.93 0.82 1u00A1 ILE 513 HD13 0.01 0.02 -0.02 -0.04 0.88 0.85 1u00A1 LYS 514 H 0.02 0.73 -0.01 -0.55 8.42 8.60 1u00A1 LYS 514 HA 0.01 0.01 0.37 -0.75 4.32 3.95 1u00A1 LYS 514 HB2 0.00 -0.03 0.10 -0.04 1.87 1.90 1u00A1 LYS 514 HB3 0.01 0.18 0.18 -0.04 1.79 2.13 1u00A1 LYS 514 HG2 0.01 0.02 -0.04 -0.04 1.46 1.41 1u00A1 LYS 514 HG3 -0.01 -0.08 -0.09 -0.04 1.46 1.25 1u00A1 LYS 514 HD2 -0.00 -0.00 0.01 -0.04 1.69 1.65 1u00A1 LYS 514 HD3 0.00 -0.00 -0.01 -0.04 1.68 1.63 1u00A1 LYS 514 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 1u00A1 LYS 514 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1u00A1 ASP 515 H 0.05 0.68 -0.08 -0.55 8.40 8.51 1u00A1 ASP 515 HA 0.11 -0.04 0.44 -0.75 4.63 4.39 1u00A1 ASP 515 HB2 0.10 0.12 0.18 -0.04 2.71 3.06 1u00A1 ASP 515 HB3 0.25 -0.08 0.03 -0.04 2.70 2.85 1u00A1 SER 516 H 0.06 0.46 -0.36 -0.55 8.46 8.06 1u00A1 SER 516 HA 0.09 -0.01 0.34 -0.75 4.49 4.16 1u00A1 SER 516 HB2 0.03 -0.00 -0.04 -0.04 3.95 3.90 1u00A1 SER 516 HB3 0.04 -0.04 0.07 -0.04 3.93 3.95 1u00A1 MET 517 H 0.02 0.36 -0.17 -0.55 8.47 8.12 1u00A1 MET 517 HA 0.00 0.07 0.78 -0.75 4.52 4.61 1u00A1 MET 517 HB2 -0.00 0.01 0.12 -0.04 2.15 2.23 1u00A1 MET 517 HB3 -0.01 0.11 0.17 -0.04 2.03 2.26 1u00A1 MET 517 HG2 -0.01 -0.00 0.01 -0.04 2.63 2.58 1u00A1 MET 517 HG3 -0.03 -0.01 -0.16 -0.04 2.56 2.32 1u00A1 MET 517 HE3 -0.01 0.00 0.01 -0.04 2.10 2.06 1u00A1 SER 518 H -0.04 0.53 0.05 -0.55 8.46 8.45 1u00A1 SER 518 HA -0.15 0.01 0.33 -0.75 4.49 3.93 1u00A1 SER 518 HB2 -0.29 0.03 0.17 -0.04 3.95 3.82 1u00A1 SER 518 HB3 -0.41 -0.05 0.09 -0.04 3.93 3.52 1u00A1 TYR 519 H 0.03 0.66 -0.22 -0.55 8.29 8.21 1u00A1 TYR 519 HA -0.00 0.09 0.82 -0.75 4.56 4.72 1u00A1 TYR 519 HB2 -0.00 0.18 0.07 -0.04 3.06 3.26 1u00A1 TYR 519 HB3 -0.00 -0.15 0.18 -0.04 2.98 2.97 1u00A1 TYR 519 HD2 0.00 0.03 0.06 -0.04 7.15 7.20 1u00A1 TYR 519 HE2 0.00 -0.00 0.00 -0.04 6.85 6.81 1u00A1 ALA 520 H 0.01 0.56 -0.40 -0.55 8.40 8.02 1u00A1 ALA 520 HA 0.05 0.09 0.43 -0.75 4.34 4.15 1u00A1 ALA 520 HB3 0.01 0.04 0.19 -0.04 1.41 1.61 1u00A1 GLU 521 H 0.02 0.19 -0.11 -0.55 8.60 8.16 1u00A1 GLU 521 HA 0.02 0.11 0.38 -0.75 4.29 4.05 1u00A1 GLN 522 H 0.06 0.12 -0.12 -0.55 8.47 7.99 1u00A1 GLN 522 HA 0.04 0.05 0.55 -0.75 4.36 4.25 1u00A1 GLN 522 HB2 0.13 0.01 0.14 -0.04 2.15 2.40 1u00A1 GLN 522 HB3 0.15 0.12 0.11 -0.04 2.02 2.36 1u00A1 GLN 522 HG2 0.04 -0.03 -0.15 -0.04 2.40 2.22 1u00A1 GLN 522 HG3 0.05 -0.01 0.06 -0.04 2.39 2.45 1u00A1 GLN 522 HE21 -0.15 0.02 -0.01 -0.04 6.97 6.80 1u00A1 GLN 522 HE22 -0.05 -0.03 -0.04 -0.04 7.69 7.53 1u00A1 ASP 523 H 0.07 0.69 -0.14 -0.55 8.40 8.48 1u00A1 ASP 523 HA 0.02 -0.04 0.59 -0.75 4.63 4.45 1u00A1 ASP 523 HB2 0.04 0.22 0.18 -0.04 2.71 3.12 1u00A1 ASP 523 HB3 0.02 -0.08 0.07 -0.04 2.70 2.67 1u00A1 VAL 524 H 0.02 0.50 -0.07 -0.55 8.24 8.15 1u00A1 VAL 524 HA 0.01 0.05 0.51 -0.75 4.13 3.94 1u00A1 VAL 524 HB 0.01 0.09 0.23 -0.04 2.12 2.41 1u00A1 VAL 524 HG13 0.01 -0.02 -0.07 -0.04 0.97 0.85 1u00A1 VAL 524 HG23 0.01 0.07 0.09 -0.04 0.95 1.08 1u00A1 LYS 525 H 0.02 0.48 -0.08 -0.55 8.42 8.28 1u00A1 LYS 525 HA 0.01 0.00 0.49 -0.75 4.32 4.07 1u00A1 LYS 525 HB2 0.02 0.12 0.21 -0.04 1.87 2.18 1u00A1 LYS 525 HB3 0.01 -0.06 0.08 -0.04 1.79 1.78 1u00A1 LYS 525 HG2 0.01 -0.05 0.07 -0.04 1.46 1.45 1u00A1 LYS 525 HG3 0.01 0.16 0.14 -0.04 1.46 1.73 1u00A1 LYS 525 HD2 0.01 -0.04 0.04 -0.04 1.69 1.67 1u00A1 LYS 525 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 1u00A1 LYS 525 HE2 0.02 0.05 0.06 -0.04 2.99 3.08 1u00A1 LYS 525 HE3 0.02 -0.01 0.04 -0.04 2.99 3.00 1u00A1 ALA 526 H 0.01 0.59 -0.05 -0.55 8.40 8.41 1u00A1 ALA 526 HA 0.00 0.02 0.52 -0.75 4.34 4.12 1u00A1 ALA 526 HB3 -0.00 0.01 0.11 -0.04 1.41 1.49 1u00A1 ARG 527 H 0.01 0.64 -0.10 -0.55 8.46 8.45 1u00A1 ARG 527 HA -0.00 0.03 0.51 -0.75 4.34 4.12 1u00A1 ARG 527 HB2 0.00 -0.02 0.12 -0.04 1.90 1.96 1u00A1 ARG 527 HB3 0.01 0.13 0.21 -0.04 1.80 2.10 1u00A1 ARG 527 HG2 0.01 -0.01 -0.20 -0.04 1.67 1.43 1u00A1 ARG 527 HG3 0.00 -0.05 0.04 -0.04 1.67 1.62 1u00A1 ARG 527 HD2 0.01 0.01 0.01 -0.04 3.22 3.20 1u00A1 ARG 527 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 1u00A1 MET 528 H 0.01 0.53 -0.13 -0.55 8.47 8.33 1u00A1 MET 528 HA 0.01 0.03 0.39 -0.75 4.52 4.19 1u00A1 MET 528 HB2 0.01 0.11 0.22 -0.04 2.15 2.44 1u00A1 MET 528 HB3 0.01 -0.08 -0.02 -0.04 2.03 1.90 1u00A1 MET 528 HG2 0.01 -0.04 0.04 -0.04 2.63 2.60 1u00A1 MET 528 HG3 0.01 0.11 0.08 -0.04 2.56 2.72 1u00A1 MET 528 HE3 0.01 -0.01 -0.00 -0.04 2.10 2.05 1u00A1 LEU 529 H 0.00 0.60 -0.05 -0.55 8.37 8.37 1u00A1 LEU 529 HA 0.00 -0.06 0.50 -0.75 4.35 4.03 1u00A1 LEU 529 HB2 0.00 0.02 0.17 -0.04 1.64 1.78 1u00A1 LEU 529 HB3 -0.00 0.14 0.21 -0.04 1.64 1.95 1u00A1 LEU 529 HG -0.01 0.05 -0.24 -0.04 1.64 1.40 1u00A1 LEU 529 HD13 -0.00 -0.02 -0.08 -0.04 0.93 0.78 1u00A1 LEU 529 HD23 -0.00 0.03 0.03 -0.04 0.89 0.91 1u00A1 ALA 530 H -0.00 0.72 -0.01 -0.55 8.40 8.56 1u00A1 ALA 530 HA -0.01 0.01 0.47 -0.75 4.34 4.06 1u00A1 ALA 530 HB3 -0.01 0.02 0.16 -0.04 1.41 1.54 1u00A1 GLU 531 H 0.00 0.65 -0.20 -0.55 8.60 8.50 1u00A1 GLU 531 HA 0.01 0.00 0.33 -0.75 4.29 3.88 1u00A1 GLU 531 HB2 0.01 0.13 0.18 -0.04 2.09 2.37 1u00A1 GLU 531 HB3 0.02 -0.08 0.04 -0.04 1.99 1.93 1u00A1 GLU 531 HG2 0.01 -0.05 0.03 -0.04 2.34 2.29 1u00A1 GLU 531 HG3 0.01 0.07 0.05 -0.04 2.34 2.43 1u00A1 GLN 532 H 0.01 0.51 -0.21 -0.55 8.47 8.23 1u00A1 GLN 532 HA 0.02 0.02 0.62 -0.75 4.36 4.26 1u00A1 GLN 532 HB2 0.01 0.18 0.23 -0.04 2.15 2.52 1u00A1 GLN 532 HB3 0.01 -0.08 -0.05 -0.04 2.02 1.85 1u00A1 GLN 532 HG2 0.01 0.10 0.06 -0.04 2.40 2.53 1u00A1 GLN 532 HG3 0.01 -0.02 0.07 -0.04 2.39 2.41 1u00A1 GLN 532 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.92 1u00A1 GLN 532 HE22 0.01 0.03 -0.02 -0.04 7.69 7.68 1u00A1 LYS 533 H 0.00 0.57 -0.05 -0.55 8.42 8.38 1u00A1 LYS 533 HA 0.01 0.00 0.66 -0.75 4.32 4.24 1u00A1 LYS 533 HB2 -0.01 0.10 0.20 -0.04 1.87 2.12 1u00A1 LYS 533 HB3 -0.01 -0.04 0.09 -0.04 1.79 1.79 1u00A1 LYS 533 HG2 -0.01 -0.01 0.10 -0.04 1.46 1.51 1u00A1 LYS 533 HG3 -0.01 0.14 0.06 -0.04 1.46 1.61 1u00A1 LYS 533 HD2 -0.01 -0.09 -0.03 -0.04 1.69 1.51 1u00A1 LYS 533 HD3 -0.01 -0.03 0.06 -0.04 1.68 1.65 1u00A1 LYS 533 HE2 -0.01 0.28 -0.05 -0.04 2.99 3.17 1u00A1 LYS 533 HE3 -0.01 -0.12 -0.02 -0.04 2.99 2.80 1u00A1 VAL 534 H 0.01 0.59 -0.11 -0.55 8.24 8.18 1u00A1 VAL 534 HA 0.02 0.01 0.53 -0.75 4.13 3.94 1u00A1 VAL 534 HB 0.03 0.12 0.11 -0.04 2.12 2.34 1u00A1 VAL 534 HG13 0.10 -0.02 -0.12 -0.04 0.97 0.89 1u00A1 VAL 534 HG23 -0.07 0.07 -0.15 -0.04 0.95 0.76 1u00A1 GLU 535 H 0.05 0.55 -0.13 -0.55 8.60 8.52 1u00A1 GLU 535 HA 0.08 0.01 0.49 -0.75 4.29 4.12 1u00A1 GLU 535 HB2 0.04 0.08 0.16 -0.04 2.09 2.33 1u00A1 GLU 535 HB3 0.03 0.13 0.17 -0.04 1.99 2.29 1u00A1 GLU 535 HG2 0.02 -0.00 0.00 -0.04 2.34 2.32 1u00A1 GLU 535 HG3 0.03 -0.05 -0.14 -0.04 2.34 2.14 1u00A1 ALA 536 H 0.04 0.53 -0.24 -0.55 8.40 8.18 1u00A1 ALA 536 HA 0.03 -0.02 0.42 -0.75 4.34 4.02 1u00A1 ALA 536 HB3 0.02 0.05 0.08 -0.04 1.41 1.52 1u00A1 ALA 537 H 0.11 0.57 -0.15 -0.55 8.40 8.38 1u00A1 ALA 537 HA 0.11 -0.00 0.48 -0.75 4.34 4.17 1u00A1 ALA 537 HB3 0.23 0.02 0.12 -0.04 1.41 1.74 1u00A1 ARG 538 H 0.18 0.50 -0.26 -0.55 8.46 8.34 1u00A1 ARG 538 HA -0.36 0.03 0.45 -0.75 4.34 3.70 1u00A1 ARG 538 HB2 0.11 0.05 0.11 -0.04 1.90 2.13 1u00A1 ARG 538 HB3 0.04 0.13 0.19 -0.04 1.80 2.11 1u00A1 ARG 538 HG2 -0.08 -0.04 -0.19 -0.04 1.67 1.32 1u00A1 ARG 538 HG3 -0.22 -0.01 0.04 -0.04 1.67 1.44 1u00A1 ARG 538 HD2 -0.04 -0.00 -0.03 -0.04 3.22 3.11 1u00A1 ARG 538 HD3 0.03 0.00 -0.02 -0.04 3.22 3.19 1u00A1 VAL 539 H 0.03 0.59 -0.12 -0.55 8.24 8.18 1u00A1 VAL 539 HA -0.00 0.01 0.50 -0.75 4.13 3.88 1u00A1 VAL 539 HB 0.03 0.14 0.22 -0.04 2.12 2.46 1u00A1 VAL 539 HG13 0.03 -0.02 -0.07 -0.04 0.97 0.86 1u00A1 VAL 539 HG23 0.01 0.02 0.04 -0.04 0.95 0.99 1u00A1 LEU 540 H 0.03 0.61 -0.09 -0.55 8.37 8.38 1u00A1 LEU 540 HA 0.05 -0.01 0.41 -0.75 4.35 4.05 1u00A1 LEU 540 HB2 0.05 0.10 0.17 -0.04 1.64 1.92 1u00A1 LEU 540 HB3 0.05 -0.05 0.06 -0.04 1.64 1.65 1u00A1 LEU 540 HG 0.03 0.11 0.06 -0.04 1.64 1.80 1u00A1 LEU 540 HD13 0.03 -0.02 -0.08 -0.04 0.93 0.82 1u00A1 LEU 540 HD23 0.04 -0.01 0.02 -0.04 0.89 0.90 1u00A1 GLU 541 H -0.01 0.53 -0.26 -0.55 8.60 8.31 1u00A1 GLU 541 HA 0.01 -0.00 0.41 -0.75 4.29 3.96 1u00A1 GLU 541 HB2 -0.07 -0.04 0.13 -0.04 2.09 2.07 1u00A1 GLU 541 HB3 -0.21 0.19 0.26 -0.04 1.99 2.19 1u00A1 GLU 541 HG2 -0.28 0.19 0.14 -0.04 2.34 2.35 1u00A1 GLU 541 HG3 -0.10 -0.00 -0.38 -0.04 2.34 1.82 1u00A1 SER 542 H -0.04 0.57 -0.08 -0.55 8.46 8.35 1u00A1 SER 542 HA -0.02 -0.01 0.53 -0.75 4.49 4.24 1u00A1 SER 542 HB2 -0.05 0.07 0.16 -0.04 3.95 4.08 1u00A1 SER 542 HB3 -0.01 0.13 0.20 -0.04 3.93 4.21 1u00A1 LEU 543 H 0.04 0.60 -0.13 -0.55 8.37 8.34 1u00A1 LEU 543 HA 0.10 -0.01 0.44 -0.75 4.35 4.13 1u00A1 LEU 543 HB2 0.07 0.04 0.08 -0.04 1.64 1.79 1u00A1 LEU 543 HB3 0.08 0.11 0.14 -0.04 1.64 1.92 1u00A1 LEU 543 HG 0.07 -0.03 -0.28 -0.04 1.64 1.36 1u00A1 LEU 543 HD13 0.16 -0.02 0.01 -0.04 0.93 1.04 1u00A1 LEU 543 HD23 0.05 -0.00 -0.06 -0.04 0.89 0.84 1u00A1 HIS 544 H 0.15 0.72 -0.08 -0.55 8.41 8.65 1u00A1 HIS 544 HA 0.03 -0.03 0.47 -0.75 4.63 4.36 1u00A1 HIS 544 HB2 0.02 0.03 0.15 -0.04 3.26 3.43 1u00A1 HIS 544 HB3 0.01 0.10 0.23 -0.04 3.20 3.50 1u00A1 HIS 544 HD2 0.02 -0.01 0.02 -0.04 6.97 6.95 1u00A1 HIS 544 HE1 0.01 -0.00 -0.05 -0.04 7.75 7.67 1u00A1 GLY 545 H 0.12 0.54 -0.18 -0.55 8.43 8.36 1u00A1 GLY 545 HA2 0.03 0.01 0.43 -0.51 4.01 3.97 1u00A1 GLY 545 HA3 0.04 0.03 0.32 -0.51 4.01 3.90 1u00A1 ALA 546 H 0.04 0.59 -0.05 -0.55 8.40 8.43 1u00A1 ALA 546 HA -0.02 0.02 0.52 -0.75 4.34 4.11 1u00A1 ALA 546 HB3 -0.04 0.01 0.09 -0.04 1.41 1.44 1u00A1 LEU 547 H 0.11 0.76 -0.05 -0.55 8.37 8.65 1u00A1 LEU 547 HA 0.15 -0.04 0.42 -0.75 4.35 4.13 1u00A1 LEU 547 HB2 -0.07 0.12 0.12 -0.04 1.64 1.77 1u00A1 LEU 547 HB3 -0.05 -0.06 0.02 -0.04 1.64 1.50 1u00A1 LEU 547 HG 0.13 0.07 0.02 -0.04 1.64 1.82 1u00A1 LEU 547 HD13 -0.02 -0.02 -0.08 -0.04 0.93 0.77 1u00A1 LEU 547 HD23 -0.27 -0.02 -0.04 -0.04 0.89 0.51 1u00A1 ALA 548 H -0.11 0.57 -0.18 -0.55 8.40 8.13 1u00A1 ALA 548 HA -0.07 -0.01 0.47 -0.75 4.34 3.99 1u00A1 ALA 548 HB3 -0.11 0.01 0.11 -0.04 1.41 1.39 1u00A1 ALA 549 H 0.01 0.44 -0.22 -0.55 8.40 8.08 1u00A1 ALA 549 HA 0.00 0.08 0.63 -0.75 4.34 4.29 1u00A1 ALA 549 HB3 -0.00 -0.01 0.09 -0.04 1.41 1.45 1u00A1 ASP 550 H 0.11 0.57 -0.03 -0.55 8.40 8.49 1u00A1 ASP 550 HA 0.07 0.18 0.89 -0.75 4.63 5.01 1u00A1 ASP 550 HB2 0.07 0.12 0.07 -0.04 2.71 2.94 1u00A1 ASP 550 HB3 0.15 -0.10 0.16 -0.04 2.70 2.87 1u00A1 ALA 551 H 0.05 0.41 -0.03 -0.55 8.40 8.29 1u00A1 ALA 551 HA -0.05 0.01 0.35 -0.75 4.34 3.89 1u00A1 ALA 551 HB3 -0.02 0.07 0.11 -0.04 1.41 1.53 1u00A1 ALA 552 H 0.04 0.12 -0.46 -0.55 8.40 7.55 1u00A1 ALA 552 HA 0.00 0.07 0.25 -0.75 4.34 3.91 1u00A1 ALA 552 HB3 0.02 0.02 0.05 -0.04 1.41 1.45 1u00A1 LEU 553 H 0.09 0.51 -0.57 -0.55 8.37 7.86 1u00A1 LEU 553 HA 0.05 0.11 0.57 -0.75 4.35 4.33 1u00A1 LEU 553 HB2 0.34 0.14 0.01 -0.04 1.64 2.09 1u00A1 LEU 553 HB3 0.15 -0.09 0.10 -0.04 1.64 1.77 1u00A1 LEU 553 HG 0.09 -0.02 -0.06 -0.04 1.64 1.62 1u00A1 LEU 553 HD13 0.03 -0.01 -0.12 -0.04 0.93 0.79 1u00A1 LEU 553 HD23 0.03 0.00 -0.08 -0.04 0.89 0.81 1u00A1 LEU 554 H -0.03 0.56 -0.20 -0.55 8.37 8.15 1u00A1 LEU 554 HA -0.05 0.11 1.01 -0.75 4.35 4.66 1u00A1 LEU 554 HB2 -0.20 0.13 0.09 -0.04 1.64 1.62 1u00A1 LEU 554 HB3 -0.17 -0.08 -0.04 -0.04 1.64 1.31 1u00A1 LEU 554 HG -0.49 0.02 -0.24 -0.04 1.64 0.89 1u00A1 LEU 554 HD13 -0.93 -0.01 -0.05 -0.04 0.93 -0.10 1u00A1 LEU 554 HD23 -0.23 -0.00 -0.03 -0.04 0.89 0.59 1u00A1 SER 555 H -0.04 0.09 0.12 -0.55 8.46 8.09 1u00A1 SER 555 HA -0.03 0.24 0.71 -0.75 4.49 4.66 1u00A1 SER 555 HB2 -0.02 -0.03 0.17 -0.04 3.95 4.03 1u00A1 SER 555 HB3 -0.02 0.16 0.14 -0.04 3.93 4.17 1u00A1 ALA 556 H -0.03 0.22 0.18 -0.55 8.40 8.23 1u00A1 ALA 556 HA -0.04 0.14 0.45 -0.75 4.34 4.13 1u00A1 ALA 556 HB3 -0.02 0.03 0.11 -0.04 1.41 1.49 1u00A1 ALA 557 H -0.03 0.06 -0.18 -0.55 8.40 7.71 1u00A1 ALA 557 HA -0.02 0.14 0.47 -0.75 4.34 4.18 1u00A1 ALA 557 HB3 -0.02 0.02 0.04 -0.04 1.41 1.41 1u00A1 GLU 558 H -0.04 0.04 -0.11 -0.55 8.60 7.95 1u00A1 GLU 558 HA -0.04 0.08 0.55 -0.75 4.29 4.13 1u00A1 GLU 558 HB2 -0.07 0.02 0.16 -0.04 2.09 2.16 1u00A1 GLU 558 HB3 -0.06 0.06 0.05 -0.04 1.99 1.99 1u00A1 GLU 558 HG2 -0.02 0.06 0.08 -0.04 2.34 2.42 1u00A1 GLU 558 HG3 -0.02 -0.08 0.09 -0.04 2.34 2.29 1u00A1 ARG 559 H -0.07 0.71 -0.21 -0.55 8.46 8.33 1u00A1 ARG 559 HA -0.14 0.02 0.41 -0.75 4.34 3.87 1u00A1 ARG 559 HB2 -0.12 0.06 0.00 -0.04 1.90 1.80 1u00A1 ARG 559 HB3 -0.07 0.05 0.11 -0.04 1.80 1.85 1u00A1 ARG 559 HG2 -0.07 0.03 -0.02 -0.04 1.67 1.56 1u00A1 ARG 559 HG3 -0.06 -0.04 -0.12 -0.04 1.67 1.41 1u00A1 ARG 559 HD2 -0.14 -0.09 0.09 -0.04 3.22 3.04 1u00A1 ARG 559 HD3 -0.18 0.05 0.03 -0.04 3.22 3.08 1u00A1 GLN 560 H -0.04 0.39 -0.34 -0.55 8.47 7.93 1u00A1 GLN 560 HA -0.03 0.04 0.41 -0.75 4.36 4.02 1u00A1 GLN 560 HB2 -0.02 0.05 0.12 -0.04 2.15 2.26 1u00A1 GLN 560 HB3 -0.02 0.09 0.13 -0.04 2.02 2.18 1u00A1 GLN 560 HG2 -0.01 0.00 -0.01 -0.04 2.40 2.34 1u00A1 GLN 560 HG3 -0.01 -0.04 -0.07 -0.04 2.39 2.23 1u00A1 GLN 560 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.93 1u00A1 GLN 560 HE22 -0.01 -0.05 0.02 -0.04 7.69 7.61 1u00A1 VAL 561 H -0.03 0.34 -0.16 -0.55 8.24 7.84 1u00A1 VAL 561 HA -0.02 0.03 0.45 -0.75 4.13 3.84 1u00A1 VAL 561 HB -0.02 0.15 0.19 -0.04 2.12 2.39 1u00A1 VAL 561 HG13 -0.01 -0.01 -0.02 -0.04 0.97 0.89 1u00A1 VAL 561 HG23 -0.02 0.04 0.09 -0.04 0.95 1.01 1u00A1 ILE 562 H -0.05 0.43 -0.19 -0.55 8.25 7.89 1u00A1 ILE 562 HA -0.01 0.05 0.46 -0.75 4.18 3.93 1u00A1 ILE 562 HB -0.10 0.08 0.17 -0.04 1.89 2.01 1u00A1 ILE 562 HG12 -0.01 0.02 -0.05 -0.04 1.49 1.40 1u00A1 ILE 562 HG13 -0.05 0.01 0.07 -0.04 1.21 1.20 1u00A1 ILE 562 HG23 -0.04 -0.01 -0.12 -0.04 0.93 0.72 1u00A1 ILE 562 HD13 -0.18 -0.02 -0.01 -0.04 0.88 0.63 1u00A1 ASP 563 H -0.03 0.66 -0.01 -0.55 8.40 8.47 1u00A1 ASP 563 HA -0.00 0.01 0.37 -0.75 4.63 4.26 1u00A1 ASP 563 HB2 -0.02 0.10 0.18 -0.04 2.71 2.93 1u00A1 ASP 563 HB3 -0.00 -0.05 0.03 -0.04 2.70 2.63 1u00A1 ASP 564 H -0.00 0.52 -0.32 -0.55 8.40 8.05 1u00A1 ASP 564 HA 0.02 0.01 0.40 -0.75 4.63 4.30 1u00A1 ASP 564 HB2 -0.00 0.13 0.16 -0.04 2.71 2.96 1u00A1 ASP 564 HB3 -0.00 -0.06 -0.01 -0.04 2.70 2.59 1u00A1 ALA 565 H 0.02 0.55 -0.10 -0.55 8.40 8.33 1u00A1 ALA 565 HA 0.07 0.01 0.55 -0.75 4.34 4.21 1u00A1 ALA 565 HB3 0.04 0.02 0.09 -0.04 1.41 1.52 1u00A1 ALA 566 H 0.04 0.54 -0.22 -0.55 8.40 8.21 1u00A1 ALA 566 HA 0.04 0.00 0.29 -0.75 4.34 3.92 1u00A1 ALA 566 HB3 0.04 0.02 0.07 -0.04 1.41 1.49 1u00A1 ALA 567 H 0.04 0.76 0.05 -0.55 8.40 8.69 1u00A1 ALA 567 HA 0.03 0.01 0.61 -0.75 4.34 4.24 1u00A1 ALA 567 HB3 0.04 0.01 0.11 -0.04 1.41 1.53 1u00A1 HIS 568 H 0.14 0.56 -0.25 -0.55 8.41 8.32 1u00A1 HIS 568 HA 0.01 0.01 0.50 -0.75 4.63 4.39 1u00A1 HIS 568 HB2 0.01 0.00 0.13 -0.04 3.26 3.36 1u00A1 HIS 568 HB3 0.01 0.19 0.20 -0.04 3.20 3.56 1u00A1 HIS 568 HD2 0.01 0.04 -0.03 -0.04 6.97 6.94 1u00A1 HIS 568 HE1 0.01 -0.03 0.01 -0.04 7.75 7.69 1u00A1 LEU 569 H 0.03 0.52 -0.11 -0.55 8.37 8.27 1u00A1 LEU 569 HA -0.18 -0.02 0.55 -0.75 4.35 3.95 1u00A1 LEU 569 HB2 0.00 0.06 0.05 -0.04 1.64 1.71 1u00A1 LEU 569 HB3 0.01 0.12 0.18 -0.04 1.64 1.91 1u00A1 LEU 569 HG -0.01 0.01 -0.34 -0.04 1.64 1.26 1u00A1 LEU 569 HD13 -0.03 -0.05 -0.05 -0.04 0.93 0.77 1u00A1 LEU 569 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.84 1u00A1 SER 570 H -0.01 0.57 -0.14 -0.55 8.46 8.33 1u00A1 SER 570 HA -0.01 0.01 0.31 -0.75 4.49 4.04 1u00A1 SER 570 HB2 0.01 0.03 0.13 -0.04 3.95 4.08 1u00A1 SER 570 HB3 0.01 0.11 0.19 -0.04 3.93 4.20 1u00A1 GLU 571 H -0.04 0.39 -0.34 -0.55 8.60 8.06 1u00A1 GLU 571 HA -0.02 0.06 0.55 -0.75 4.29 4.13 1u00A1 GLU 571 HB2 0.01 0.08 0.12 -0.04 2.09 2.25 1u00A1 GLU 571 HB3 -0.02 0.06 0.17 -0.04 1.99 2.15 1u00A1 GLU 571 HG2 -0.00 -0.04 -0.09 -0.04 2.34 2.17 1u00A1 GLU 571 HG3 0.00 -0.01 0.05 -0.04 2.34 2.34 1u00A1 VAL 572 H -0.19 0.57 -0.01 -0.55 8.24 8.06 1u00A1 VAL 572 HA -0.06 0.02 0.29 -0.75 4.13 3.62 1u00A1 VAL 572 HB -0.08 -0.13 0.07 -0.04 2.12 1.94 1u00A1 VAL 572 HG13 -0.28 0.08 0.07 -0.04 0.97 0.80 1u00A1 VAL 572 HG23 -0.18 0.04 -0.03 -0.04 0.95 0.74 1u00A1 ALA 573 H -0.06 0.40 -0.49 -0.55 8.40 7.71 1u00A1 ALA 573 HA -0.02 -0.03 0.36 -0.75 4.34 3.90 1u00A1 ALA 573 HB3 -0.02 0.03 0.04 -0.04 1.41 1.42 1u00A1 GLN 574 H -0.03 0.39 -0.47 -0.55 8.47 7.82 1u00A1 GLN 574 HA -0.01 0.13 0.88 -0.75 4.36 4.61 1u00A1 GLN 574 HB2 -0.01 0.16 0.17 -0.04 2.15 2.42 1u00A1 GLN 574 HB3 -0.01 -0.10 0.15 -0.04 2.02 2.03 1u00A1 GLN 574 HG2 -0.01 0.24 0.05 -0.04 2.40 2.64 1u00A1 GLN 574 HG3 -0.01 -0.08 0.07 -0.04 2.39 2.33 1u00A1 GLN 574 HE21 -0.01 -0.07 -0.01 -0.04 6.97 6.84 1u00A1 GLN 574 HE22 -0.01 0.04 -0.02 -0.04 7.69 7.67 1u00A1 GLY 575 H -0.02 0.32 -0.35 -0.55 8.43 7.83 1u00A1 GLY 575 HA2 -0.01 0.16 0.58 -0.51 4.01 4.23 1u00A1 GLY 575 HA3 -0.01 -0.10 0.35 -0.51 4.01 3.74 1u00A1 ASP 576 H -0.00 0.06 0.15 -0.55 8.40 8.06 1u00A1 ASP 576 HA -0.00 0.30 0.87 -0.75 4.63 5.04 1u00A1 ASP 576 HB2 -0.00 -0.03 0.06 -0.04 2.71 2.70 1u00A1 ASP 576 HB3 -0.00 -0.02 0.17 -0.04 2.70 2.81 1u00A1 ASP 577 H -0.00 0.19 0.02 -0.55 8.40 8.06 1u00A1 ASP 577 HA 0.00 0.16 0.94 -0.75 4.63 4.98 1u00A1 ASP 577 HB2 0.00 0.08 0.07 -0.04 2.71 2.81 1u00A1 ASP 577 HB3 0.00 0.04 0.21 -0.04 2.70 2.91 1u00A1 VAL 578 H 0.00 0.26 0.17 -0.55 8.24 8.13 1u00A1 VAL 578 HA 0.00 0.14 0.19 -0.75 4.13 3.71 1u00A1 VAL 578 HB 0.00 0.06 0.15 -0.04 2.12 2.29 1u00A1 VAL 578 HG13 0.01 -0.02 -0.10 -0.04 0.97 0.82 1u00A1 VAL 578 HG23 0.00 0.02 -0.03 -0.04 0.95 0.90 1u00A1 ASP 579 H 0.01 0.09 -0.09 -0.55 8.40 7.85 1u00A1 ASP 579 HA 0.01 0.14 0.45 -0.75 4.63 4.48 1u00A1 ASP 579 HB2 0.01 -0.03 0.06 -0.04 2.71 2.71 1u00A1 ASP 579 HB3 0.01 0.07 0.01 -0.04 2.70 2.74 1u00A1 ALA 580 H 0.01 0.09 -0.22 -0.55 8.40 7.73 1u00A1 ALA 580 HA 0.02 0.09 0.52 -0.75 4.34 4.22 1u00A1 ALA 580 HB3 0.01 0.06 0.07 -0.04 1.41 1.50 1u00A1 ILE 581 H -0.00 0.36 -0.16 -0.55 8.25 7.89 1u00A1 ILE 581 HA -0.03 0.07 0.42 -0.75 4.18 3.88 1u00A1 ILE 581 HB -0.00 0.06 0.06 -0.04 1.89 1.97 1u00A1 ILE 581 HG12 -0.03 0.01 -0.29 -0.04 1.49 1.14 1u00A1 ILE 581 HG13 -0.02 0.10 -0.03 -0.04 1.21 1.22 1u00A1 ILE 581 HG23 -0.01 0.00 -0.16 -0.04 0.93 0.73 1u00A1 ILE 581 HD13 -0.01 0.01 -0.13 -0.04 0.88 0.70 1u00A1 GLU 582 H 0.01 0.50 -0.13 -0.55 8.60 8.43 1u00A1 GLU 582 HA 0.01 0.03 0.33 -0.75 4.29 3.90 1u00A1 GLU 582 HB2 0.01 0.05 0.14 -0.04 2.09 2.25 1u00A1 GLU 582 HB3 0.01 0.08 0.15 -0.04 1.99 2.19 1u00A1 GLU 582 HG2 0.01 0.00 -0.15 -0.04 2.34 2.17 1u00A1 GLU 582 HG3 0.01 -0.05 0.09 -0.04 2.34 2.35 1u00A1 GLN 583 H 0.02 0.31 -0.37 -0.55 8.47 7.88 1u00A1 GLN 583 HA 0.03 0.03 0.45 -0.75 4.36 4.11 1u00A1 ALA 584 H 0.02 0.57 -0.09 -0.55 8.40 8.36 1u00A1 ALA 584 HA 0.11 -0.01 0.42 -0.75 4.34 4.11 1u00A1 ALA 584 HB3 -0.06 0.02 0.13 -0.04 1.41 1.46 1u00A1 ILE 585 H 0.02 0.52 -0.26 -0.55 8.25 7.97 1u00A1 ILE 585 HA 0.02 0.01 0.43 -0.75 4.18 3.89 1u00A1 ILE 585 HB 0.02 0.13 0.14 -0.04 1.89 2.14 1u00A1 ILE 585 HG12 0.02 -0.04 -0.01 -0.04 1.49 1.42 1u00A1 ILE 585 HG13 0.01 0.08 -0.00 -0.04 1.21 1.26 1u00A1 ILE 585 HG23 0.02 -0.01 -0.14 -0.04 0.93 0.75 1u00A1 ILE 585 HD13 0.02 -0.00 -0.12 -0.04 0.88 0.73 1u00A1 LYS 586 H 0.02 0.53 -0.05 -0.55 8.42 8.37 1u00A1 LYS 586 HA 0.02 -0.01 0.47 -0.75 4.32 4.04 1u00A1 ASN 587 H 0.04 0.45 -0.31 -0.55 8.53 8.17 1u00A1 ASN 587 HA 0.03 -0.00 0.42 -0.75 4.76 4.46 1u00A1 ASN 587 HB2 0.05 0.03 0.10 -0.04 2.88 3.02 1u00A1 ASN 587 HB3 0.08 0.14 0.16 -0.04 2.79 3.13 1u00A1 ASN 587 HD21 0.01 -0.03 -0.01 -0.04 7.03 6.97 1u00A1 ASN 587 HD22 0.08 0.06 0.01 -0.04 7.74 7.85 1u00A1 VAL 588 H 0.05 0.55 -0.01 -0.55 8.24 8.28 1u00A1 VAL 588 HA 0.04 -0.01 0.46 -0.75 4.13 3.87 1u00A1 VAL 588 HB 0.04 0.10 0.16 -0.04 2.12 2.38 1u00A1 VAL 588 HG13 0.04 -0.02 -0.18 -0.04 0.97 0.78 1u00A1 VAL 588 HG23 0.05 0.01 -0.08 -0.04 0.95 0.89 1u00A1 ASP 589 H 0.03 0.64 -0.15 -0.55 8.40 8.37 1u00A1 ASP 589 HA 0.03 -0.00 0.37 -0.75 4.63 4.28 1u00A1 ASP 589 HB2 0.02 0.16 0.18 -0.04 2.71 3.03 1u00A1 ASP 589 HB3 0.02 -0.05 -0.05 -0.04 2.70 2.58 1u00A1 LYS 590 H 0.02 0.62 -0.03 -0.55 8.42 8.48 1u00A1 LYS 590 HA 0.02 0.01 0.57 -0.75 4.32 4.17 1u00A1 GLN 591 H 0.03 0.69 -0.08 -0.55 8.47 8.57 1u00A1 GLN 591 HA 0.02 0.02 0.53 -0.75 4.36 4.18 1u00A1 GLN 591 HB2 0.03 0.08 0.09 -0.04 2.15 2.30 1u00A1 GLN 591 HB3 0.01 -0.11 0.07 -0.04 2.02 1.96 1u00A1 GLN 591 HG2 0.02 0.30 0.10 -0.04 2.40 2.77 1u00A1 GLN 591 HG3 0.01 -0.03 0.01 -0.04 2.39 2.34 1u00A1 GLN 591 HE21 0.00 -0.03 -0.02 -0.04 6.97 6.88 1u00A1 GLN 591 HE22 0.01 0.02 0.01 -0.04 7.69 7.68 1u00A1 THR 592 H 0.05 0.37 -0.51 -0.55 8.28 7.64 1u00A1 THR 592 HA 0.12 0.11 0.84 -0.75 4.39 4.71 1u00A1 THR 592 HB 0.19 -0.12 0.13 -0.04 4.32 4.48 1u00A1 THR 592 HG23 0.09 0.02 -0.06 -0.04 1.22 1.23 1u00A1 GLN 593 H 0.05 0.38 -0.19 -0.55 8.47 8.16 1u00A1 GLN 593 HA 0.03 0.05 0.35 -0.75 4.36 4.04 1u00A1 ASP 594 H 0.05 0.18 -0.16 -0.55 8.40 7.93 1u00A1 ASP 594 HA 0.04 0.08 0.37 -0.75 4.63 4.36 1u00A1 ASP 594 HB2 0.05 0.01 0.06 -0.04 2.71 2.80 1u00A1 ASP 594 HB3 0.05 0.03 -0.07 -0.04 2.70 2.68 1u00A1 PHE 595 H 0.19 0.12 -0.16 -0.55 8.34 7.94 1u00A1 PHE 595 HA -0.01 0.06 0.45 -0.75 4.62 4.37 1u00A1 PHE 595 HB2 -0.01 -0.01 0.10 -0.04 3.15 3.19 1u00A1 PHE 595 HB3 -0.01 0.14 0.13 -0.04 3.06 3.28 1u00A1 PHE 595 HD2 -0.01 -0.00 -0.02 -0.04 7.28 7.20 1u00A1 PHE 595 HE2 -0.02 0.07 -0.13 -0.04 7.38 7.26 1u00A1 PHE 595 HZ -0.02 0.04 -0.40 -0.04 7.32 6.90 1u00A1 ALA 596 H 0.05 0.66 -0.14 -0.55 8.40 8.42 1u00A1 ALA 596 HA -0.29 -0.01 0.26 -0.75 4.34 3.55 1u00A1 ALA 596 HB3 -0.06 0.01 0.09 -0.04 1.41 1.41 1u00A1 ALA 597 H -0.01 0.48 -0.19 -0.55 8.40 8.13 1u00A1 ALA 597 HA -0.03 -0.00 0.41 -0.75 4.34 3.96 1u00A1 ALA 597 HB3 -0.00 0.01 0.13 -0.04 1.41 1.51 1u00A1 ARG 598 H 0.01 0.64 0.01 -0.55 8.46 8.56 1u00A1 ARG 598 HA -0.00 -0.02 0.57 -0.75 4.34 4.13 1u00A1 ARG 598 HB2 0.08 0.10 0.15 -0.04 1.90 2.19 1u00A1 ARG 598 HB3 0.04 -0.04 0.07 -0.04 1.80 1.83 1u00A1 ARG 598 HG2 0.03 -0.08 0.07 -0.04 1.67 1.66 1u00A1 ARG 598 HG3 0.06 0.28 0.11 -0.04 1.67 2.07 1u00A1 ARG 598 HD2 0.13 0.08 0.05 -0.04 3.22 3.43 1u00A1 ARG 598 HD3 0.05 -0.01 0.06 -0.04 3.22 3.28 1u00A1 ARG 599 H -0.15 0.60 -0.08 -0.55 8.46 8.27 1u00A1 ARG 599 HA -0.10 0.03 0.60 -0.75 4.34 4.12 1u00A1 ARG 599 HB2 -0.24 0.13 0.14 -0.04 1.90 1.89 1u00A1 ARG 599 HB3 -0.18 -0.05 0.04 -0.04 1.80 1.57 1u00A1 ARG 599 HG2 -0.32 -0.03 0.02 -0.04 1.67 1.30 1u00A1 ARG 599 HG3 -0.70 0.21 0.01 -0.04 1.67 1.15 1u00A1 ARG 599 HD2 -1.31 -0.04 -0.09 -0.04 3.22 1.74 1u00A1 ARG 599 HD3 -0.51 -0.01 -0.03 -0.04 3.22 2.62 1u00A1 MET 600 H -0.08 0.55 -0.02 -0.55 8.47 8.37 1u00A1 MET 600 HA -0.05 0.02 0.45 -0.75 4.52 4.18 1u00A1 MET 600 HB2 -0.05 0.04 0.13 -0.04 2.15 2.23 1u00A1 MET 600 HB3 -0.03 0.07 0.12 -0.04 2.03 2.14 1u00A1 MET 600 HG2 -0.03 -0.06 0.01 -0.04 2.63 2.51 1u00A1 MET 600 HG3 -0.03 -0.00 0.03 -0.04 2.56 2.51 1u00A1 MET 600 HE3 -0.02 0.01 -0.11 -0.04 2.10 1.94 1u00A1 ASP 601 H -0.03 0.72 -0.03 -0.55 8.40 8.51 1u00A1 ASP 601 HA -0.02 -0.04 0.36 -0.75 4.63 4.17 1u00A1 ASP 601 HB2 -0.02 0.08 0.27 -0.04 2.71 3.01 1u00A1 ASP 601 HB3 -0.01 -0.05 0.06 -0.04 2.70 2.66 1u00A1 GLN 602 H -0.04 0.57 -0.24 -0.55 8.47 8.22 1u00A1 GLN 602 HA -0.04 -0.02 0.38 -0.75 4.36 3.92 1u00A1 GLN 602 HB2 -0.03 0.05 0.16 -0.04 2.15 2.28 1u00A1 GLN 602 HB3 -0.05 0.16 0.20 -0.04 2.02 2.28 1u00A1 GLN 602 HG2 -0.07 0.00 -0.26 -0.04 2.40 2.02 1u00A1 GLN 602 HG3 -0.06 -0.06 0.02 -0.04 2.39 2.25 1u00A1 GLN 602 HE21 -0.02 -0.01 -0.01 -0.04 6.97 6.88 1u00A1 GLN 602 HE22 -0.05 0.02 -0.01 -0.04 7.69 7.61 1u00A1 SER 603 H -0.05 0.52 -0.02 -0.55 8.46 8.36 1u00A1 SER 603 HA -0.05 0.00 0.54 -0.75 4.49 4.23 1u00A1 SER 603 HB2 -0.03 0.07 0.12 -0.04 3.95 4.07 1u00A1 SER 603 HB3 -0.02 -0.07 0.07 -0.04 3.93 3.87 1u00A1 VAL 604 H -0.03 0.62 -0.19 -0.55 8.24 8.10 1u00A1 VAL 604 HA -0.01 0.02 0.36 -0.75 4.13 3.76 1u00A1 VAL 604 HB -0.01 0.05 0.16 -0.04 2.12 2.28 1u00A1 VAL 604 HG13 -0.00 -0.02 -0.15 -0.04 0.97 0.75 1u00A1 VAL 604 HG23 -0.01 0.03 -0.01 -0.04 0.95 0.91 1u00A1 ARG 605 H -0.02 0.75 0.16 -0.55 8.46 8.79 1u00A1 ARG 605 HA -0.01 -0.04 0.45 -0.75 4.34 3.99 1u00A1 ARG 605 HB2 -0.02 -0.04 0.14 -0.04 1.90 1.95 1u00A1 ARG 605 HB3 -0.03 0.09 0.14 -0.04 1.80 1.95 1u00A1 ARG 605 HG2 -0.01 0.08 -0.18 -0.04 1.67 1.51 1u00A1 ARG 605 HG3 -0.01 -0.06 0.05 -0.04 1.67 1.62 1u00A1 ARG 605 HD2 -0.01 -0.01 -0.04 -0.04 3.22 3.13 1u00A1 ARG 605 HD3 -0.01 -0.05 -0.01 -0.04 3.22 3.12 1u00A1 ARG 606 H -0.06 0.50 -0.36 -0.55 8.46 7.98 1u00A1 ARG 606 HA -0.05 0.17 0.12 -0.75 4.34 3.82 1u00A1 ARG 606 HB2 -0.16 0.11 0.16 -0.04 1.90 1.96 1u00A1 ARG 606 HB3 -0.69 -0.09 -0.10 -0.04 1.80 0.88 1u00A1 ARG 606 HG2 -0.40 -0.05 -0.04 -0.04 1.67 1.14 1u00A1 ARG 606 HG3 -0.18 0.12 0.07 -0.04 1.67 1.64 1u00A1 ARG 606 HD2 -0.23 -0.01 -0.08 -0.04 3.22 2.87 1u00A1 ARG 606 HD3 -0.62 -0.06 -0.03 -0.04 3.22 2.47 1u00A1 ALA 607 H 0.03 0.59 0.01 -0.55 8.40 8.49 1u00A1 ALA 607 HA 0.13 -0.01 0.49 -0.75 4.34 4.19 1u00A1 ALA 607 HB3 0.04 -0.01 0.14 -0.04 1.41 1.54 1u00A1 LEU 608 H 0.03 0.61 -0.17 -0.55 8.37 8.29 1u00A1 LEU 608 HA 0.02 0.04 0.35 -0.75 4.35 4.00 1u00A1 LEU 608 HB2 0.01 0.27 0.10 -0.04 1.64 1.98 1u00A1 LEU 608 HB3 0.01 -0.05 -0.08 -0.04 1.64 1.48 1u00A1 LEU 608 HG 0.01 -0.05 -0.01 -0.04 1.64 1.55 1u00A1 LEU 608 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.81 1u00A1 LEU 608 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 1u00A1 LYS 609 H 0.03 0.66 0.17 -0.55 8.42 8.72 1u00A1 LYS 609 HA 0.02 0.10 0.90 -0.75 4.32 4.59 1u00A1 LYS 609 HB2 0.01 0.14 0.14 -0.04 1.87 2.12 1u00A1 LYS 609 HB3 0.01 -0.07 0.12 -0.04 1.79 1.81 1u00A1 LYS 609 HG2 0.01 -0.05 -0.06 -0.04 1.46 1.32 1u00A1 LYS 609 HG3 0.00 -0.07 0.02 -0.04 1.46 1.38 1u00A1 LYS 609 HD2 0.01 0.08 -0.13 -0.04 1.69 1.61 1u00A1 LYS 609 HD3 0.00 -0.07 -0.02 -0.04 1.68 1.55 1u00A1 LYS 609 HE2 0.01 -0.05 0.04 -0.04 2.99 2.94 1u00A1 LYS 609 HE3 0.01 0.08 0.14 -0.04 2.99 3.19 1u00A1 GLY 610 H 0.07 0.19 -0.01 -0.55 8.43 8.14 1u00A1 GLY 610 HA2 0.16 0.13 0.35 -0.51 4.01 4.14 1u00A1 GLY 610 HA3 0.07 0.09 0.69 -0.51 4.01 4.35 1u00A1 HIS 611 H 0.21 0.07 0.16 -0.55 8.41 8.30 1u00A1 HIS 611 HA -0.00 0.14 0.57 -0.75 4.63 4.58 1u00A1 HIS 611 HB2 -0.00 -0.04 0.02 -0.04 3.26 3.20 1u00A1 HIS 611 HB3 -0.00 0.04 0.01 -0.04 3.20 3.21 1u00A1 HIS 611 HD2 -0.00 0.00 -0.03 -0.04 6.97 6.89 1u00A1 HIS 611 HE1 -0.00 0.02 -0.37 -0.04 7.75 7.36 1u00A1 SER 612 H 0.06 0.36 0.13 -0.55 8.46 8.45 1u00A1 SER 612 HA 0.04 0.13 0.79 -0.75 4.49 4.70 1u00A1 SER 612 HB2 0.02 0.15 -0.06 -0.04 3.95 4.02 1u00A1 SER 612 HB3 0.01 -0.00 0.08 -0.04 3.93 3.98 1u00A1 VAL 613 H 0.03 0.17 0.09 -0.55 8.24 7.97 1u00A1 VAL 613 HA 0.03 0.11 0.38 -0.75 4.13 3.90 1u00A1 ASP 614 H 0.01 -0.06 -0.35 -0.55 8.40 7.46 1u00A1 ASP 614 HA 0.01 0.05 0.41 -0.75 4.63 4.34 1u00A1 GLU 615 H 0.00 -0.01 -0.08 -0.55 8.60 7.97 1u00A1 GLU 615 HA 0.00 0.20 -0.05 -0.75 4.29 3.69 1u00A1 GLU 615 HB2 0.00 -0.02 -0.09 -0.04 2.09 1.95 1u00A1 GLU 615 HB3 -0.00 -0.02 0.06 -0.04 1.99 1.98 1u00A1 GLU 615 HG2 0.00 0.09 0.12 -0.04 2.34 2.52 1u00A1 GLU 615 HG3 0.00 -0.03 0.06 -0.04 2.34 2.33