============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 44 1.000 -2.391 4.479 3.118 -99.200 -91.000 TYR 47 0.840 -11.347 13.309 -1.996 -99.200 -91.000 TYR 59 0.840 5.841 5.439 -7.504 -99.200 -91.000 PHE 75 1.000 -2.605 -4.371 -3.875 -99.200 -91.000 PHE 94 1.000 3.590 -2.040 1.822 -99.200 -91.000 TYR 141 0.840 13.749 15.874 4.700 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ckrA8 SER 383 HA 0.00 -0.14 0.21 -0.75 4.49 3.81 1ckrA8 SER 383 HB2 0.00 0.04 0.18 -0.04 3.95 4.14 1ckrA8 SER 383 HB3 0.00 -0.06 0.04 -0.04 3.93 3.88 1ckrA8 GLU 384 H 0.00 0.08 0.04 -0.55 8.60 8.18 1ckrA8 GLU 384 HA 0.00 -0.03 0.39 -0.75 4.29 3.90 1ckrA8 GLU 384 HB2 0.00 0.16 0.27 -0.04 2.09 2.48 1ckrA8 GLU 384 HB3 0.00 -0.03 0.07 -0.04 1.99 1.99 1ckrA8 GLU 384 HG2 0.00 -0.03 0.02 -0.04 2.34 2.30 1ckrA8 GLU 384 HG3 0.00 -0.03 -0.17 -0.04 2.34 2.10 1ckrA8 ASN 385 H 0.00 0.66 0.04 -0.55 8.53 8.68 1ckrA8 ASN 385 HA 0.00 0.12 0.70 -0.75 4.76 4.83 1ckrA8 ASN 385 HB2 0.00 -0.07 0.10 -0.04 2.88 2.88 1ckrA8 ASN 385 HB3 0.00 -0.01 0.05 -0.04 2.79 2.79 1ckrA8 ASN 385 HD21 0.00 -0.05 0.09 -0.04 7.03 7.02 1ckrA8 ASN 385 HD22 0.00 0.01 0.03 -0.04 7.74 7.74 1ckrA8 VAL 386 H 0.00 0.11 0.04 -0.55 8.24 7.84 1ckrA8 VAL 386 HA 0.00 0.12 0.33 -0.75 4.13 3.82 1ckrA8 VAL 386 HB 0.00 0.01 0.15 -0.04 2.12 2.25 1ckrA8 VAL 386 HG13 0.00 0.00 -0.00 -0.04 0.97 0.93 1ckrA8 VAL 386 HG23 0.00 0.00 0.10 -0.04 0.95 1.01 1ckrA8 GLN 387 H 0.00 0.78 -0.22 -0.55 8.47 8.49 1ckrA8 GLN 387 HA 0.00 0.06 0.66 -0.75 4.36 4.33 1ckrA8 GLN 387 HB2 0.00 0.04 0.04 -0.04 2.15 2.19 1ckrA8 GLN 387 HB3 0.00 -0.01 0.04 -0.04 2.02 2.00 1ckrA8 GLN 387 HG2 0.00 0.04 -0.02 -0.04 2.40 2.38 1ckrA8 GLN 387 HG3 0.00 -0.06 -0.45 -0.04 2.39 1.84 1ckrA8 GLN 387 HE21 0.00 -0.03 -0.09 -0.04 6.97 6.81 1ckrA8 GLN 387 HE22 0.00 -0.02 -0.03 -0.04 7.69 7.60 1ckrA8 ASP 388 H 0.00 0.16 -0.12 -0.55 8.40 7.89 1ckrA8 ASP 388 HA 0.00 0.07 0.35 -0.75 4.63 4.29 1ckrA8 ASP 388 HB2 0.00 -0.07 0.08 -0.04 2.71 2.68 1ckrA8 ASP 388 HB3 0.00 0.24 0.22 -0.04 2.70 3.12 1ckrA8 LEU 389 H 0.00 0.13 0.09 -0.55 8.37 8.05 1ckrA8 LEU 389 HA 0.00 0.13 0.65 -0.75 4.35 4.37 1ckrA8 LEU 389 HB2 0.00 0.02 0.02 -0.04 1.64 1.64 1ckrA8 LEU 389 HB3 0.00 0.02 0.05 -0.04 1.64 1.67 1ckrA8 LEU 389 HG 0.00 -0.03 0.04 -0.04 1.64 1.61 1ckrA8 LEU 389 HD13 0.00 -0.01 -0.26 -0.04 0.93 0.63 1ckrA8 LEU 389 HD23 0.00 0.01 -0.02 -0.04 0.89 0.84 1ckrA8 LEU 390 H 0.00 0.14 0.10 -0.55 8.37 8.07 1ckrA8 LEU 390 HA 0.00 0.14 0.53 -0.75 4.35 4.26 1ckrA8 LEU 390 HB2 0.00 -0.02 0.19 -0.04 1.64 1.77 1ckrA8 LEU 390 HB3 0.00 0.03 0.02 -0.04 1.64 1.65 1ckrA8 LEU 390 HG 0.00 0.02 -0.00 -0.04 1.64 1.62 1ckrA8 LEU 390 HD13 0.00 -0.00 0.01 -0.04 0.93 0.90 1ckrA8 LEU 390 HD23 0.00 0.02 -0.07 -0.04 0.89 0.80 1ckrA8 LEU 391 H 0.00 0.34 0.10 -0.55 8.37 8.27 1ckrA8 LEU 391 HA 0.00 0.06 0.49 -0.75 4.35 4.15 1ckrA8 LEU 391 HB2 0.00 0.03 0.03 -0.04 1.64 1.66 1ckrA8 LEU 391 HB3 0.00 0.03 0.18 -0.04 1.64 1.82 1ckrA8 LEU 391 HG 0.00 -0.01 -0.03 -0.04 1.64 1.57 1ckrA8 LEU 391 HD13 0.00 0.00 -0.01 -0.04 0.93 0.89 1ckrA8 LEU 391 HD23 0.00 -0.01 -0.12 -0.04 0.89 0.73 1ckrA8 LEU 392 H 0.00 0.33 0.13 -0.55 8.37 8.28 1ckrA8 LEU 392 HA 0.01 0.17 0.74 -0.75 4.35 4.51 1ckrA8 LEU 392 HB2 0.00 0.03 0.07 -0.04 1.64 1.70 1ckrA8 LEU 392 HB3 0.00 -0.02 -0.04 -0.04 1.64 1.55 1ckrA8 LEU 392 HG 0.00 -0.00 -0.47 -0.04 1.64 1.13 1ckrA8 LEU 392 HD13 0.00 0.00 -0.08 -0.04 0.93 0.81 1ckrA8 LEU 392 HD23 0.00 0.01 -0.06 -0.04 0.89 0.81 1ckrA8 ASP 393 H 0.01 0.24 -0.05 -0.55 8.40 8.05 1ckrA8 ASP 393 HA 0.01 0.08 0.60 -0.75 4.63 4.56 1ckrA8 ASP 393 HB2 0.01 0.17 0.24 -0.04 2.71 3.09 1ckrA8 ASP 393 HB3 0.01 0.04 0.14 -0.04 2.70 2.85 1ckrA8 VAL 394 H 0.01 0.36 -0.00 -0.55 8.24 8.06 1ckrA8 VAL 394 HA 0.01 0.27 0.64 -0.75 4.13 4.30 1ckrA8 VAL 394 HB 0.01 -0.10 -0.56 -0.04 2.12 1.43 1ckrA8 VAL 394 HG13 0.01 0.01 -0.42 -0.04 0.97 0.53 1ckrA8 VAL 394 HG23 0.01 -0.00 -0.16 -0.04 0.95 0.76 1ckrA8 THR 395 H 0.01 0.54 0.25 -0.55 8.28 8.54 1ckrA8 THR 395 HA 0.01 0.20 0.80 -0.75 4.39 4.66 1ckrA8 THR 395 HB 0.02 0.03 0.14 -0.04 4.32 4.47 1ckrA8 THR 395 HG23 0.03 -0.04 0.04 -0.04 1.22 1.21 1ckrA8 PRO 396 HA 0.01 0.09 0.29 -0.51 4.44 4.32 1ckrA8 PRO 396 HB2 0.01 0.01 0.01 -0.04 2.28 2.26 1ckrA8 PRO 396 HB3 0.01 0.08 0.09 -0.04 2.02 2.15 1ckrA8 PRO 396 HG2 0.01 -0.02 0.06 -0.04 2.03 2.04 1ckrA8 PRO 396 HG3 0.01 0.03 0.07 -0.04 2.03 2.10 1ckrA8 PRO 396 HD2 0.01 0.11 0.22 -0.04 3.68 3.98 1ckrA8 PRO 396 HD3 0.01 0.24 0.22 -0.04 3.65 4.08 1ckrA8 LEU 397 H 0.02 0.12 -0.28 -0.55 8.37 7.69 1ckrA8 LEU 397 HA 0.02 0.13 0.70 -0.75 4.35 4.44 1ckrA8 LEU 397 HB2 0.02 -0.01 -0.18 -0.04 1.64 1.43 1ckrA8 LEU 397 HB3 0.03 0.02 -0.12 -0.04 1.64 1.53 1ckrA8 LEU 397 HG 0.03 0.05 -0.31 -0.04 1.64 1.37 1ckrA8 LEU 397 HD13 0.02 -0.04 -0.01 -0.04 0.93 0.85 1ckrA8 LEU 397 HD23 0.02 0.05 -0.27 -0.04 0.89 0.64 1ckrA8 SER 398 H 0.03 0.09 0.01 -0.55 8.46 8.04 1ckrA8 SER 398 HA 0.02 0.20 0.57 -0.75 4.49 4.53 1ckrA8 SER 398 HB2 0.01 0.10 -0.32 -0.04 3.95 3.70 1ckrA8 SER 398 HB3 0.02 -0.06 -0.24 -0.04 3.93 3.61 1ckrA8 LEU 399 H 0.05 0.24 0.11 -0.55 8.37 8.22 1ckrA8 LEU 399 HA 0.12 0.01 0.57 -0.75 4.35 4.30 1ckrA8 LEU 399 HB2 0.22 0.01 0.09 -0.04 1.64 1.92 1ckrA8 LEU 399 HB3 0.19 0.06 -0.01 -0.04 1.64 1.84 1ckrA8 LEU 399 HG 0.08 0.06 0.02 -0.04 1.64 1.77 1ckrA8 LEU 399 HD13 0.08 0.01 -0.07 -0.04 0.93 0.91 1ckrA8 LEU 399 HD23 0.05 -0.05 -0.34 -0.04 0.89 0.51 1ckrA8 GLY 400 H 0.19 0.37 0.29 -0.55 8.43 8.73 1ckrA8 GLY 400 HA2 0.08 0.15 0.78 -0.51 4.01 4.52 1ckrA8 GLY 400 HA3 0.10 0.05 0.44 -0.51 4.01 4.09 1ckrA8 ILE 401 H 0.21 0.36 0.27 -0.55 8.25 8.54 1ckrA8 ILE 401 HA 0.13 0.11 1.14 -0.75 4.18 4.81 1ckrA8 ILE 401 HB -0.05 0.15 -0.12 -0.04 1.89 1.83 1ckrA8 ILE 401 HG12 0.39 -0.01 0.02 -0.04 1.49 1.84 1ckrA8 ILE 401 HG13 0.15 -0.09 0.11 -0.04 1.21 1.35 1ckrA8 ILE 401 HG23 0.09 0.02 -0.21 -0.04 0.93 0.78 1ckrA8 ILE 401 HD13 -0.42 0.01 -0.07 -0.04 0.88 0.37 1ckrA8 GLU 402 H -0.10 0.77 0.31 -0.55 8.60 9.03 1ckrA8 GLU 402 HA -0.22 0.12 0.24 -0.75 4.29 3.68 1ckrA8 GLU 402 HB2 -1.11 -0.12 -0.16 -0.04 2.09 0.66 1ckrA8 GLU 402 HB3 -0.46 0.06 -0.01 -0.04 1.99 1.54 1ckrA8 GLU 402 HG2 -0.84 0.16 -0.06 -0.04 2.34 1.57 1ckrA8 GLU 402 HG3 -1.55 -0.04 -0.12 -0.04 2.34 0.60 1ckrA8 THR 403 H -0.10 0.56 0.02 -0.55 8.28 8.21 1ckrA8 THR 403 HA -0.15 0.27 0.67 -0.75 4.39 4.42 1ckrA8 THR 403 HB -0.04 -0.08 0.01 -0.04 4.32 4.17 1ckrA8 THR 403 HG23 -0.10 0.07 -0.34 -0.04 1.22 0.81 1ckrA8 ALA 404 H -0.02 0.18 0.07 -0.55 8.40 8.08 1ckrA8 ALA 404 HA -0.08 0.12 -0.04 -0.75 4.34 3.58 1ckrA8 ALA 404 HB3 -0.05 0.05 0.16 -0.04 1.41 1.54 1ckrA8 GLY 405 H -0.04 0.03 -0.11 -0.55 8.43 7.77 1ckrA8 GLY 405 HA2 -0.05 0.23 0.69 -0.51 4.01 4.37 1ckrA8 GLY 405 HA3 -0.03 0.04 0.33 -0.51 4.01 3.84 1ckrA8 GLY 406 H -0.07 0.53 -0.63 -0.55 8.43 7.71 1ckrA8 GLY 406 HA2 -0.17 0.10 0.12 -0.51 4.01 3.54 1ckrA8 GLY 406 HA3 -0.08 0.06 0.30 -0.51 4.01 3.78 1ckrA8 VAL 407 H -0.04 -0.02 -0.42 -0.55 8.24 7.22 1ckrA8 VAL 407 HA 0.05 -0.00 0.43 -0.75 4.13 3.85 1ckrA8 VAL 407 HB 0.04 -0.03 -0.03 -0.04 2.12 2.06 1ckrA8 VAL 407 HG13 0.02 0.11 -0.32 -0.04 0.97 0.75 1ckrA8 VAL 407 HG23 0.03 0.00 -0.17 -0.04 0.95 0.77 1ckrA8 MET 408 H 0.07 0.10 0.03 -0.55 8.47 8.12 1ckrA8 MET 408 HA 0.10 0.42 0.97 -0.75 4.52 5.26 1ckrA8 MET 408 HB2 0.10 0.00 -0.37 -0.04 2.15 1.84 1ckrA8 MET 408 HB3 0.09 -0.06 -0.10 -0.04 2.03 1.91 1ckrA8 MET 408 HG2 0.09 0.05 -0.19 -0.04 2.63 2.54 1ckrA8 MET 408 HG3 0.08 -0.12 -0.50 -0.04 2.56 1.98 1ckrA8 MET 408 HE3 0.10 -0.01 -0.02 -0.04 2.10 2.14 1ckrA8 THR 409 H 0.16 0.39 0.17 -0.55 8.28 8.44 1ckrA8 THR 409 HA 0.06 0.05 0.27 -0.75 4.39 4.02 1ckrA8 THR 409 HB 0.35 0.00 0.03 -0.04 4.32 4.65 1ckrA8 THR 409 HG23 -0.05 -0.00 -0.12 -0.04 1.22 1.01 1ckrA8 VAL 410 H 0.01 0.23 -0.03 -0.55 8.24 7.89 1ckrA8 VAL 410 HA -0.09 0.10 0.77 -0.75 4.13 4.16 1ckrA8 VAL 410 HB 0.02 -0.02 -0.10 -0.04 2.12 1.98 1ckrA8 VAL 410 HG13 -0.01 0.05 -0.14 -0.04 0.97 0.83 1ckrA8 VAL 410 HG23 -0.02 0.01 -0.45 -0.04 0.95 0.44 1ckrA8 LEU 411 H -0.19 0.19 -0.02 -0.55 8.37 7.80 1ckrA8 LEU 411 HA -0.07 0.14 0.58 -0.75 4.35 4.24 1ckrA8 LEU 411 HB2 -0.11 0.01 -0.03 -0.04 1.64 1.47 1ckrA8 LEU 411 HB3 -0.09 0.00 0.00 -0.04 1.64 1.51 1ckrA8 LEU 411 HG -0.52 -0.11 0.12 -0.04 1.64 1.09 1ckrA8 LEU 411 HD13 -0.54 0.04 -0.06 -0.04 0.93 0.33 1ckrA8 LEU 411 HD23 -0.36 0.03 0.02 -0.04 0.89 0.53 1ckrA8 ILE 412 H -0.16 -0.07 -0.13 -0.55 8.25 7.34 1ckrA8 ILE 412 HA -0.05 0.19 0.58 -0.75 4.18 4.14 1ckrA8 ILE 412 HB -0.05 -0.03 0.11 -0.04 1.89 1.87 1ckrA8 ILE 412 HG12 -0.35 -0.03 0.09 -0.04 1.49 1.16 1ckrA8 ILE 412 HG13 0.01 0.02 0.12 -0.04 1.21 1.32 1ckrA8 ILE 412 HG23 0.02 0.05 0.18 -0.04 0.93 1.14 1ckrA8 ILE 412 HD13 -0.01 0.02 -0.04 -0.04 0.88 0.81 1ckrA8 LYS 413 H -0.01 0.21 0.13 -0.55 8.42 8.21 1ckrA8 LYS 413 HA 0.00 0.04 0.45 -0.75 4.32 4.06 1ckrA8 LYS 413 HB2 0.00 0.01 0.02 -0.04 1.87 1.86 1ckrA8 LYS 413 HB3 -0.01 0.18 -0.23 -0.04 1.79 1.70 1ckrA8 LYS 413 HG2 0.00 0.03 -0.35 -0.04 1.46 1.10 1ckrA8 LYS 413 HG3 -0.00 0.07 -0.16 -0.04 1.46 1.33 1ckrA8 LYS 413 HD2 -0.01 0.12 -0.23 -0.04 1.69 1.53 1ckrA8 LYS 413 HD3 -0.00 -0.16 -0.10 -0.04 1.68 1.37 1ckrA8 LYS 413 HE2 0.00 -0.07 -0.07 -0.04 2.99 2.81 1ckrA8 LYS 413 HE3 -0.00 0.06 -0.07 -0.04 2.99 2.94 1ckrA8 ARG 414 H 0.01 0.14 0.04 -0.55 8.46 8.10 1ckrA8 ARG 414 HA 0.01 -0.00 0.41 -0.75 4.34 4.01 1ckrA8 ARG 414 HB2 0.01 0.21 0.15 -0.04 1.90 2.23 1ckrA8 ARG 414 HB3 0.01 -0.15 0.12 -0.04 1.80 1.74 1ckrA8 ARG 414 HG2 0.01 -0.04 0.02 -0.04 1.67 1.62 1ckrA8 ARG 414 HG3 0.01 0.07 -0.24 -0.04 1.67 1.47 1ckrA8 ARG 414 HD2 0.01 0.01 -0.07 -0.04 3.22 3.12 1ckrA8 ARG 414 HD3 0.01 0.07 -0.04 -0.04 3.22 3.23 1ckrA8 ASN 415 H 0.01 0.22 -0.11 -0.55 8.53 8.10 1ckrA8 ASN 415 HA 0.01 0.07 0.11 -0.75 4.76 4.20 1ckrA8 ASN 415 HB2 0.01 0.13 0.01 -0.04 2.88 2.98 1ckrA8 ASN 415 HB3 0.01 -0.02 0.10 -0.04 2.79 2.84 1ckrA8 ASN 415 HD21 0.01 -0.07 -0.21 -0.04 7.03 6.72 1ckrA8 ASN 415 HD22 0.01 -0.03 -0.05 -0.04 7.74 7.63 1ckrA8 THR 416 H 0.01 0.32 -0.09 -0.55 8.28 7.98 1ckrA8 THR 416 HA 0.01 0.11 0.33 -0.75 4.39 4.08 1ckrA8 THR 416 HB 0.01 0.02 -0.08 -0.04 4.32 4.23 1ckrA8 THR 416 HG23 0.02 -0.00 0.14 -0.04 1.22 1.34 1ckrA8 THR 417 H 0.01 0.18 0.04 -0.55 8.28 7.96 1ckrA8 THR 417 HA 0.01 0.13 0.23 -0.75 4.39 4.00 1ckrA8 THR 417 HB 0.01 0.00 0.14 -0.04 4.32 4.43 1ckrA8 THR 417 HG23 0.01 -0.00 -0.05 -0.04 1.22 1.13 1ckrA8 ILE 418 H 0.01 0.39 0.49 -0.55 8.25 8.59 1ckrA8 ILE 418 HA 0.02 -0.01 0.28 -0.75 4.18 3.72 1ckrA8 ILE 418 HB 0.02 -0.09 -0.08 -0.04 1.89 1.70 1ckrA8 ILE 418 HG12 0.02 -0.06 0.11 -0.04 1.49 1.51 1ckrA8 ILE 418 HG13 0.01 0.22 0.00 -0.04 1.21 1.41 1ckrA8 ILE 418 HG23 0.03 0.01 0.00 -0.04 0.93 0.93 1ckrA8 ILE 418 HD13 0.02 -0.01 -0.14 -0.04 0.88 0.70 1ckrA8 PRO 419 HA 0.02 0.03 0.22 -0.51 4.44 4.21 1ckrA8 PRO 419 HB2 0.01 0.04 0.08 -0.04 2.28 2.37 1ckrA8 PRO 419 HB3 0.01 -0.21 0.19 -0.04 2.02 1.97 1ckrA8 PRO 419 HG2 0.01 0.05 0.09 -0.04 2.03 2.14 1ckrA8 PRO 419 HG3 0.01 -0.04 0.12 -0.04 2.03 2.08 1ckrA8 PRO 419 HD2 0.01 0.14 0.22 -0.04 3.68 4.00 1ckrA8 PRO 419 HD3 0.01 -0.01 0.31 -0.04 3.65 3.92 1ckrA8 THR 420 H 0.03 0.26 0.24 -0.55 8.28 8.27 1ckrA8 THR 420 HA 0.02 0.14 0.76 -0.75 4.39 4.57 1ckrA8 THR 420 HB 0.02 0.30 -0.14 -0.04 4.32 4.45 1ckrA8 THR 420 HG23 0.04 -0.04 -0.04 -0.04 1.22 1.14 1ckrA8 LYS 421 H 0.03 0.22 0.09 -0.55 8.42 8.21 1ckrA8 LYS 421 HA 0.07 0.29 0.85 -0.75 4.32 4.78 1ckrA8 LYS 421 HB2 0.03 -0.02 -0.01 -0.04 1.87 1.83 1ckrA8 LYS 421 HB3 0.03 0.02 0.15 -0.04 1.79 1.95 1ckrA8 LYS 421 HG2 0.04 -0.02 -0.21 -0.04 1.46 1.24 1ckrA8 LYS 421 HG3 0.05 -0.01 -0.22 -0.04 1.46 1.24 1ckrA8 LYS 421 HD2 0.02 0.01 -0.04 -0.04 1.69 1.64 1ckrA8 LYS 421 HD3 0.03 -0.01 -0.10 -0.04 1.68 1.56 1ckrA8 LYS 421 HE2 0.02 -0.00 -0.10 -0.04 2.99 2.87 1ckrA8 LYS 421 HE3 0.02 -0.01 -0.07 -0.04 2.99 2.89 1ckrA8 GLN 422 H 0.10 0.68 0.13 -0.55 8.47 8.83 1ckrA8 GLN 422 HA 0.03 0.14 0.84 -0.75 4.36 4.62 1ckrA8 GLN 422 HB2 -0.00 0.00 0.05 -0.04 2.15 2.16 1ckrA8 GLN 422 HB3 -0.04 -0.00 -0.05 -0.04 2.02 1.88 1ckrA8 GLN 422 HG2 -0.01 0.04 -0.00 -0.04 2.40 2.39 1ckrA8 GLN 422 HG3 0.01 -0.02 -0.22 -0.04 2.39 2.12 1ckrA8 GLN 422 HE21 -0.02 0.05 0.04 -0.04 6.97 7.00 1ckrA8 GLN 422 HE22 -0.02 -0.08 0.05 -0.04 7.69 7.60 1ckrA8 THR 423 H 0.04 0.25 0.09 -0.55 8.28 8.11 1ckrA8 THR 423 HA 0.11 0.08 0.58 -0.75 4.39 4.40 1ckrA8 THR 423 HB 0.06 -0.01 -0.07 -0.04 4.32 4.26 1ckrA8 THR 423 HG23 0.06 0.01 -0.16 -0.04 1.22 1.08 1ckrA8 GLN 424 H 0.14 0.49 0.13 -0.55 8.47 8.67 1ckrA8 GLN 424 HA 0.04 0.17 0.89 -0.75 4.36 4.71 1ckrA8 GLN 424 HB2 0.03 -0.05 -0.02 -0.04 2.15 2.07 1ckrA8 GLN 424 HB3 0.21 0.06 0.17 -0.04 2.02 2.42 1ckrA8 GLN 424 HG2 0.07 -0.09 -0.09 -0.04 2.40 2.26 1ckrA8 GLN 424 HG3 -0.03 0.06 -0.28 -0.04 2.39 2.11 1ckrA8 GLN 424 HE21 -0.05 -0.11 -0.10 -0.04 6.97 6.67 1ckrA8 GLN 424 HE22 -0.06 0.05 -0.02 -0.04 7.69 7.62 1ckrA8 THR 425 H 0.03 0.19 0.08 -0.55 8.28 8.04 1ckrA8 THR 425 HA 0.13 0.04 0.55 -0.75 4.39 4.35 1ckrA8 THR 425 HB 0.01 0.02 0.11 -0.04 4.32 4.41 1ckrA8 THR 425 HG23 0.05 0.01 -0.19 -0.04 1.22 1.05 1ckrA8 PHE 426 H 0.28 0.64 0.52 -0.55 8.34 9.23 1ckrA8 PHE 426 HA 0.02 0.15 0.93 -0.75 4.62 4.96 1ckrA8 PHE 426 HB2 0.02 -0.02 0.22 -0.04 3.15 3.33 1ckrA8 PHE 426 HB3 0.01 0.07 0.22 -0.04 3.06 3.32 1ckrA8 PHE 426 HD2 0.03 -0.00 -0.22 -0.04 7.28 7.05 1ckrA8 PHE 426 HE2 0.03 -0.02 -0.15 -0.04 7.38 7.20 1ckrA8 PHE 426 HZ 0.03 -0.07 -0.12 -0.04 7.32 7.11 1ckrA8 THR 427 H 0.12 0.73 0.32 -0.55 8.28 8.89 1ckrA8 THR 427 HA 0.07 0.11 0.89 -0.75 4.39 4.70 1ckrA8 THR 427 HB 0.03 0.00 -0.05 -0.04 4.32 4.25 1ckrA8 THR 427 HG23 0.03 0.02 0.02 -0.04 1.22 1.24 1ckrA8 THR 428 H 0.05 0.28 0.09 -0.55 8.28 8.15 1ckrA8 THR 428 HA 0.08 0.07 0.81 -0.75 4.39 4.60 1ckrA8 THR 428 HB 0.05 -0.07 -0.03 -0.04 4.32 4.22 1ckrA8 THR 428 HG23 0.04 0.02 -0.41 -0.04 1.22 0.82 1ckrA8 TYR 429 H 0.16 0.07 0.10 -0.55 8.29 8.07 1ckrA8 TYR 429 HA 0.01 0.19 0.68 -0.75 4.56 4.69 1ckrA8 TYR 429 HB2 0.01 -0.09 -0.03 -0.04 3.06 2.91 1ckrA8 TYR 429 HB3 0.01 -0.05 0.07 -0.04 2.98 2.96 1ckrA8 TYR 429 HD2 0.00 -0.03 -0.29 -0.04 7.15 6.79 1ckrA8 TYR 429 HE2 0.00 0.08 -0.05 -0.04 6.85 6.84 1ckrA8 SER 430 H 0.11 -0.02 0.00 -0.55 8.46 8.01 1ckrA8 SER 430 HA -0.12 0.12 0.67 -0.75 4.49 4.41 1ckrA8 SER 430 HB2 0.03 0.02 -0.10 -0.04 3.95 3.86 1ckrA8 SER 430 HB3 0.00 0.11 -0.01 -0.04 3.93 3.99 1ckrA8 ASP 431 H -0.06 0.14 0.12 -0.55 8.40 8.05 1ckrA8 ASP 431 HA -0.03 -0.03 0.53 -0.75 4.63 4.35 1ckrA8 ASP 431 HB2 -0.02 0.08 0.07 -0.04 2.71 2.79 1ckrA8 ASP 431 HB3 -0.04 -0.18 0.21 -0.04 2.70 2.65 1ckrA8 ASN 432 H -0.01 0.16 0.15 -0.55 8.53 8.29 1ckrA8 ASN 432 HA 0.00 -0.06 0.34 -0.75 4.76 4.29 1ckrA8 ASN 432 HB2 -0.00 0.05 -0.15 -0.04 2.88 2.73 1ckrA8 ASN 432 HB3 -0.01 -0.06 -0.40 -0.04 2.79 2.28 1ckrA8 ASN 432 HD21 -0.01 0.50 0.16 -0.04 7.03 7.65 1ckrA8 ASN 432 HD22 -0.00 -0.08 0.02 -0.04 7.74 7.63 1ckrA8 GLN 433 H 0.01 0.06 -0.06 -0.55 8.47 7.93 1ckrA8 GLN 433 HA 0.01 -0.01 0.15 -0.75 4.36 3.75 1ckrA8 GLN 433 HB2 0.00 -0.02 -0.34 -0.04 2.15 1.75 1ckrA8 GLN 433 HB3 0.01 0.21 0.14 -0.04 2.02 2.34 1ckrA8 GLN 433 HG2 0.00 -0.07 -0.05 -0.04 2.40 2.24 1ckrA8 GLN 433 HG3 0.00 -0.09 0.09 -0.04 2.39 2.36 1ckrA8 GLN 433 HE21 0.00 0.04 -0.00 -0.04 6.97 6.97 1ckrA8 GLN 433 HE22 0.00 0.00 -0.01 -0.04 7.69 7.64 1ckrA8 PRO 434 HA 0.01 0.01 0.22 -0.51 4.44 4.18 1ckrA8 PRO 434 HB2 0.03 -0.02 0.03 -0.04 2.28 2.29 1ckrA8 PRO 434 HB3 0.03 0.04 -0.04 -0.04 2.02 2.02 1ckrA8 PRO 434 HG2 0.06 -0.25 0.01 -0.04 2.03 1.81 1ckrA8 PRO 434 HG3 0.05 0.09 -0.00 -0.04 2.03 2.12 1ckrA8 PRO 434 HD2 0.02 0.07 -0.25 -0.04 3.68 3.48 1ckrA8 PRO 434 HD3 0.02 0.36 -0.44 -0.04 3.65 3.55 1ckrA8 GLY 435 H -0.00 0.09 0.13 -0.55 8.43 8.10 1ckrA8 GLY 435 HA2 -0.02 0.04 0.69 -0.51 4.01 4.21 1ckrA8 GLY 435 HA3 -0.02 -0.03 0.36 -0.51 4.01 3.81 1ckrA8 VAL 436 H -0.06 0.50 0.33 -0.55 8.24 8.46 1ckrA8 VAL 436 HA -0.07 0.13 0.75 -0.75 4.13 4.19 1ckrA8 VAL 436 HB -0.14 0.07 -0.17 -0.04 2.12 1.84 1ckrA8 VAL 436 HG13 -0.04 0.01 -0.29 -0.04 0.97 0.61 1ckrA8 VAL 436 HG23 -0.09 0.02 0.00 -0.04 0.95 0.85 1ckrA8 LEU 437 H -0.11 0.23 0.17 -0.55 8.37 8.11 1ckrA8 LEU 437 HA -0.17 0.10 0.73 -0.75 4.35 4.25 1ckrA8 LEU 437 HB2 -0.08 -0.03 0.04 -0.04 1.64 1.53 1ckrA8 LEU 437 HB3 -0.10 0.05 0.18 -0.04 1.64 1.73 1ckrA8 LEU 437 HG -0.06 -0.02 -0.06 -0.04 1.64 1.46 1ckrA8 LEU 437 HD13 -0.09 0.00 -0.19 -0.04 0.93 0.61 1ckrA8 LEU 437 HD23 -0.07 0.02 -0.19 -0.04 0.89 0.60 1ckrA8 ILE 438 H -0.39 0.79 0.40 -0.55 8.25 8.50 1ckrA8 ILE 438 HA -0.26 0.23 0.93 -0.75 4.18 4.32 1ckrA8 ILE 438 HB -0.41 -0.08 -0.16 -0.04 1.89 1.21 1ckrA8 ILE 438 HG12 -1.41 0.07 -0.01 -0.04 1.49 0.10 1ckrA8 ILE 438 HG13 -0.86 -0.03 -0.11 -0.04 1.21 0.17 1ckrA8 ILE 438 HG23 -0.26 0.01 -0.04 -0.04 0.93 0.60 1ckrA8 ILE 438 HD13 -0.37 -0.02 -0.26 -0.04 0.88 0.19 1ckrA8 GLN 439 H -0.16 0.52 0.24 -0.55 8.47 8.53 1ckrA8 GLN 439 HA -0.00 0.07 0.89 -0.75 4.36 4.56 1ckrA8 GLN 439 HB2 -0.21 -0.02 0.05 -0.04 2.15 1.94 1ckrA8 GLN 439 HB3 -0.05 0.07 0.02 -0.04 2.02 2.02 1ckrA8 GLN 439 HG2 -0.05 0.00 -0.18 -0.04 2.40 2.13 1ckrA8 GLN 439 HG3 -0.11 0.04 -0.27 -0.04 2.39 2.00 1ckrA8 GLN 439 HE21 -0.13 0.03 -0.10 -0.04 6.97 6.73 1ckrA8 GLN 439 HE22 -0.06 -0.02 -0.07 -0.04 7.69 7.50 1ckrA8 VAL 440 H 0.06 0.33 0.03 -0.55 8.24 8.11 1ckrA8 VAL 440 HA 0.09 0.08 1.04 -0.75 4.13 4.59 1ckrA8 VAL 440 HB 0.03 0.12 0.13 -0.04 2.12 2.36 1ckrA8 VAL 440 HG13 0.09 -0.03 -0.14 -0.04 0.97 0.85 1ckrA8 VAL 440 HG23 -0.10 -0.00 -0.13 -0.04 0.95 0.67 1ckrA8 TYR 441 H 0.22 0.55 0.18 -0.55 8.29 8.69 1ckrA8 TYR 441 HA 0.04 0.09 0.66 -0.75 4.56 4.59 1ckrA8 TYR 441 HB2 0.05 0.01 -0.21 -0.04 3.06 2.87 1ckrA8 TYR 441 HB3 0.04 -0.10 -0.24 -0.04 2.98 2.64 1ckrA8 TYR 441 HD2 0.03 0.05 -0.21 -0.04 7.15 6.98 1ckrA8 TYR 441 HE2 0.01 0.03 -0.08 -0.04 6.85 6.77 1ckrA8 GLU 442 H 0.07 0.41 -0.03 -0.55 8.60 8.51 1ckrA8 GLU 442 HA 0.10 0.04 0.79 -0.75 4.29 4.47 1ckrA8 GLU 442 HB2 0.07 0.01 0.02 -0.04 2.09 2.15 1ckrA8 GLU 442 HB3 0.04 0.30 0.20 -0.04 1.99 2.49 1ckrA8 GLU 442 HG2 0.02 -0.05 0.02 -0.04 2.34 2.29 1ckrA8 GLU 442 HG3 0.04 -0.04 -0.15 -0.04 2.34 2.15 1ckrA8 GLY 443 H 0.08 0.29 0.09 -0.55 8.43 8.33 1ckrA8 GLY 443 HA2 0.04 0.01 0.24 -0.51 4.01 3.78 1ckrA8 GLY 443 HA3 0.02 0.11 0.38 -0.51 4.01 4.01 1ckrA8 GLU 444 H 0.06 0.29 0.05 -0.55 8.60 8.46 1ckrA8 GLU 444 HA 0.02 0.14 0.63 -0.75 4.29 4.32 1ckrA8 GLU 444 HB2 0.03 0.06 -0.86 -0.04 2.09 1.28 1ckrA8 GLU 444 HB3 0.12 0.06 -0.22 -0.04 1.99 1.91 1ckrA8 GLU 444 HG2 0.08 0.00 -0.11 -0.04 2.34 2.27 1ckrA8 GLU 444 HG3 0.01 -0.22 -0.06 -0.04 2.34 2.03 1ckrA8 ARG 445 H 0.04 0.12 0.03 -0.55 8.46 8.09 1ckrA8 ARG 445 HA 0.09 0.08 0.26 -0.75 4.34 4.01 1ckrA8 ARG 445 HB2 0.02 0.02 0.03 -0.04 1.90 1.93 1ckrA8 ARG 445 HB3 0.05 -0.02 0.11 -0.04 1.80 1.89 1ckrA8 ARG 445 HG2 0.15 -0.08 0.06 -0.04 1.67 1.77 1ckrA8 ARG 445 HG3 0.15 0.26 0.09 -0.04 1.67 2.13 1ckrA8 ARG 445 HD2 -0.11 0.01 -0.03 -0.04 3.22 3.05 1ckrA8 ARG 445 HD3 -0.05 -0.07 0.01 -0.04 3.22 3.07 1ckrA8 ALA 446 H 0.10 0.22 0.00 -0.55 8.40 8.18 1ckrA8 ALA 446 HA 0.07 0.11 0.78 -0.75 4.34 4.54 1ckrA8 ALA 446 HB3 0.07 0.05 0.10 -0.04 1.41 1.59 1ckrA8 MET 447 H 0.08 0.27 -1.05 -0.55 8.47 7.22 1ckrA8 MET 447 HA 0.10 -0.21 0.07 -0.75 4.52 3.73 1ckrA8 MET 447 HB2 0.07 -0.07 -0.06 -0.04 2.15 2.05 1ckrA8 MET 447 HB3 0.10 0.02 0.04 -0.04 2.03 2.14 1ckrA8 MET 447 HG2 0.09 -0.04 -0.52 -0.04 2.63 2.11 1ckrA8 MET 447 HG3 0.08 0.16 -0.05 -0.04 2.56 2.71 1ckrA8 MET 447 HE3 0.25 -0.04 -0.20 -0.04 2.10 2.06 1ckrA8 THR 448 H 0.14 -0.05 0.02 -0.55 8.28 7.84 1ckrA8 THR 448 HA 0.18 0.04 0.22 -0.75 4.39 4.07 1ckrA8 THR 448 HB 0.07 -0.01 0.15 -0.04 4.32 4.49 1ckrA8 THR 448 HG23 0.06 0.03 -0.26 -0.04 1.22 1.01 1ckrA8 LYS 449 H 0.09 -0.16 -0.08 -0.55 8.42 7.72 1ckrA8 LYS 449 HA 0.02 0.26 0.62 -0.75 4.32 4.47 1ckrA8 LYS 449 HB2 0.05 -0.06 -0.11 -0.04 1.87 1.71 1ckrA8 LYS 449 HB3 0.03 -0.25 0.14 -0.04 1.79 1.67 1ckrA8 LYS 449 HG2 0.01 0.15 -0.02 -0.04 1.46 1.56 1ckrA8 LYS 449 HG3 0.02 -0.08 0.01 -0.04 1.46 1.36 1ckrA8 LYS 449 HD2 -0.00 -0.07 0.04 -0.04 1.69 1.62 1ckrA8 LYS 449 HD3 -0.01 0.12 -0.08 -0.04 1.68 1.67 1ckrA8 LYS 449 HE2 -0.01 0.05 -0.03 -0.04 2.99 2.95 1ckrA8 LYS 449 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.91 1ckrA8 ASP 450 H -0.01 -0.00 0.03 -0.55 8.40 7.86 1ckrA8 ASP 450 HA -0.10 0.06 0.31 -0.75 4.63 4.15 1ckrA8 ASP 450 HB2 -0.05 0.06 0.07 -0.04 2.71 2.75 1ckrA8 ASP 450 HB3 -0.03 0.20 -0.07 -0.04 2.70 2.76 1ckrA8 ASN 451 H -0.21 0.01 -0.09 -0.55 8.53 7.70 1ckrA8 ASN 451 HA -0.06 0.42 0.33 -0.75 4.76 4.69 1ckrA8 ASN 451 HB2 -0.08 -0.11 -0.48 -0.04 2.88 2.17 1ckrA8 ASN 451 HB3 -0.16 -0.08 -0.36 -0.04 2.79 2.15 1ckrA8 ASN 451 HD21 -0.87 -0.07 -0.15 -0.04 7.03 5.90 1ckrA8 ASN 451 HD22 -1.56 0.08 -0.16 -0.04 7.74 6.06 1ckrA8 ASN 452 H -0.05 0.56 0.17 -0.55 8.53 8.67 1ckrA8 ASN 452 HA -0.06 0.17 0.81 -0.75 4.76 4.92 1ckrA8 ASN 452 HB2 -0.01 -0.01 0.19 -0.04 2.88 3.01 1ckrA8 ASN 452 HB3 -0.01 0.03 0.03 -0.04 2.79 2.80 1ckrA8 ASN 452 HD21 -0.03 0.02 -0.23 -0.04 7.03 6.76 1ckrA8 ASN 452 HD22 -0.02 -0.01 -0.06 -0.04 7.74 7.61 1ckrA8 LEU 453 H -0.09 0.21 -0.04 -0.55 8.37 7.91 1ckrA8 LEU 453 HA 0.01 -0.02 0.22 -0.75 4.35 3.80 1ckrA8 LEU 453 HB2 -0.06 -0.01 0.08 -0.04 1.64 1.61 1ckrA8 LEU 453 HB3 0.01 0.01 0.10 -0.04 1.64 1.73 1ckrA8 LEU 453 HG 0.21 -0.04 -0.03 -0.04 1.64 1.73 1ckrA8 LEU 453 HD13 0.10 -0.00 -0.04 -0.04 0.93 0.95 1ckrA8 LEU 453 HD23 0.15 0.04 -0.11 -0.04 0.89 0.93 1ckrA8 LEU 454 H 0.11 0.36 0.26 -0.55 8.37 8.55 1ckrA8 LEU 454 HA 0.03 0.08 0.79 -0.75 4.35 4.50 1ckrA8 LEU 454 HB2 0.07 -0.07 0.02 -0.04 1.64 1.62 1ckrA8 LEU 454 HB3 0.04 -0.04 -0.02 -0.04 1.64 1.57 1ckrA8 LEU 454 HG 0.03 0.11 -0.05 -0.04 1.64 1.69 1ckrA8 LEU 454 HD13 0.04 -0.02 -0.05 -0.04 0.93 0.86 1ckrA8 LEU 454 HD23 0.01 0.02 -0.09 -0.04 0.89 0.79 1ckrA8 GLY 455 H 0.03 0.14 0.13 -0.55 8.43 8.18 1ckrA8 GLY 455 HA2 0.01 0.03 0.36 -0.51 4.01 3.90 1ckrA8 GLY 455 HA3 0.01 0.01 0.31 -0.51 4.01 3.83 1ckrA8 LYS 456 H 0.05 0.10 0.15 -0.55 8.42 8.17 1ckrA8 LYS 456 HA 0.14 0.07 0.48 -0.75 4.32 4.25 1ckrA8 LYS 456 HB2 0.01 0.08 0.09 -0.04 1.87 2.01 1ckrA8 LYS 456 HB3 0.03 0.06 0.48 -0.04 1.79 2.31 1ckrA8 LYS 456 HG2 0.04 -0.11 -0.30 -0.04 1.46 1.05 1ckrA8 LYS 456 HG3 0.03 -0.03 -0.14 -0.04 1.46 1.28 1ckrA8 LYS 456 HD2 0.02 -0.04 -0.07 -0.04 1.69 1.56 1ckrA8 LYS 456 HD3 0.00 0.00 -0.06 -0.04 1.68 1.59 1ckrA8 LYS 456 HE2 0.04 -0.04 -0.04 -0.04 2.99 2.91 1ckrA8 LYS 456 HE3 0.04 0.01 0.04 -0.04 2.99 3.04 1ckrA8 PHE 457 H 0.14 0.76 0.35 -0.55 8.34 9.04 1ckrA8 PHE 457 HA -0.04 0.11 0.74 -0.75 4.62 4.67 1ckrA8 PHE 457 HB2 -0.04 0.03 -0.03 -0.04 3.15 3.06 1ckrA8 PHE 457 HB3 -0.05 0.01 -0.19 -0.04 3.06 2.78 1ckrA8 PHE 457 HD2 -0.07 -0.03 -0.19 -0.04 7.28 6.94 1ckrA8 PHE 457 HE2 -0.11 0.00 -0.15 -0.04 7.38 7.08 1ckrA8 PHE 457 HZ -0.12 0.07 -0.54 -0.04 7.32 6.69 1ckrA8 GLU 458 H 0.08 0.18 0.15 -0.55 8.60 8.46 1ckrA8 GLU 458 HA -0.17 0.27 1.03 -0.75 4.29 4.67 1ckrA8 GLU 458 HB2 -0.03 -0.03 -0.01 -0.04 2.09 1.97 1ckrA8 GLU 458 HB3 -0.02 -0.02 -0.01 -0.04 1.99 1.91 1ckrA8 GLU 458 HG2 -0.07 0.07 -0.33 -0.04 2.34 1.97 1ckrA8 GLU 458 HG3 -0.07 -0.02 -0.24 -0.04 2.34 1.97 1ckrA8 LEU 459 H -0.16 0.80 0.29 -0.55 8.37 8.75 1ckrA8 LEU 459 HA 0.01 0.13 0.83 -0.75 4.35 4.57 1ckrA8 LEU 459 HB2 -0.06 0.00 -0.01 -0.04 1.64 1.53 1ckrA8 LEU 459 HB3 -0.10 -0.02 0.08 -0.04 1.64 1.56 1ckrA8 LEU 459 HG 0.01 -0.02 -0.31 -0.04 1.64 1.28 1ckrA8 LEU 459 HD13 0.07 0.01 0.04 -0.04 0.93 1.00 1ckrA8 LEU 459 HD23 0.01 -0.06 -0.32 -0.04 0.89 0.48 1ckrA8 THR 460 H 0.00 0.26 0.06 -0.55 8.28 8.04 1ckrA8 THR 460 HA -0.01 0.07 0.74 -0.75 4.39 4.43 1ckrA8 THR 460 HB -0.01 -0.01 0.12 -0.04 4.32 4.38 1ckrA8 THR 460 HG23 -0.02 0.02 -0.33 -0.04 1.22 0.85 1ckrA8 GLY 461 H -0.00 0.11 0.05 -0.55 8.43 8.05 1ckrA8 GLY 461 HA2 0.00 0.05 0.31 -0.51 4.01 3.87 1ckrA8 GLY 461 HA3 0.01 0.13 0.55 -0.51 4.01 4.19 1ckrA8 ILE 462 H 0.00 0.11 0.12 -0.55 8.25 7.94 1ckrA8 ILE 462 HA 0.01 0.11 0.27 -0.75 4.18 3.82 1ckrA8 ILE 462 HB 0.01 0.10 0.01 -0.04 1.89 1.97 1ckrA8 ILE 462 HG12 0.00 -0.26 -0.21 -0.04 1.49 0.99 1ckrA8 ILE 462 HG13 0.00 0.16 -0.45 -0.04 1.21 0.89 1ckrA8 ILE 462 HG23 0.01 -0.02 -0.33 -0.04 0.93 0.55 1ckrA8 ILE 462 HD13 0.01 0.00 -0.23 -0.04 0.88 0.62 1ckrA8 PRO 463 HA 0.01 0.18 0.49 -0.51 4.44 4.61 1ckrA8 PRO 463 HB2 0.01 0.05 0.08 -0.04 2.28 2.38 1ckrA8 PRO 463 HB3 0.01 0.02 0.09 -0.04 2.02 2.11 1ckrA8 PRO 463 HG2 0.02 -0.15 0.31 -0.04 2.03 2.16 1ckrA8 PRO 463 HG3 0.02 -0.06 0.19 -0.04 2.03 2.13 1ckrA8 PRO 463 HD2 0.02 0.15 0.27 -0.04 3.68 4.07 1ckrA8 PRO 463 HD3 0.01 0.13 0.23 -0.04 3.65 3.99 1ckrA8 PRO 464 HA 0.00 -0.15 0.32 -0.51 4.44 4.10 1ckrA8 PRO 464 HB2 0.00 0.05 0.11 -0.04 2.28 2.40 1ckrA8 PRO 464 HB3 0.00 0.04 0.00 -0.04 2.02 2.02 1ckrA8 PRO 464 HG2 0.00 0.03 0.14 -0.04 2.03 2.16 1ckrA8 PRO 464 HG3 0.00 0.05 0.09 -0.04 2.03 2.13 1ckrA8 PRO 464 HD2 0.00 0.07 0.17 -0.04 3.68 3.88 1ckrA8 PRO 464 HD3 0.01 0.35 0.32 -0.04 3.65 4.29 1ckrA8 ALA 465 H 0.00 0.30 0.31 -0.55 8.40 8.47 1ckrA8 ALA 465 HA -0.00 0.17 0.70 -0.75 4.34 4.45 1ckrA8 ALA 465 HB3 0.00 0.00 -0.05 -0.04 1.41 1.32 1ckrA8 PRO 466 HA -0.01 0.06 0.51 -0.51 4.44 4.49 1ckrA8 PRO 466 HB2 -0.01 0.09 0.00 -0.04 2.28 2.32 1ckrA8 PRO 466 HB3 -0.01 0.01 0.11 -0.04 2.02 2.08 1ckrA8 PRO 466 HG2 -0.01 0.06 0.06 -0.04 2.03 2.10 1ckrA8 PRO 466 HG3 -0.01 0.06 0.03 -0.04 2.03 2.07 1ckrA8 PRO 466 HD2 -0.00 0.12 0.17 -0.04 3.68 3.93 1ckrA8 PRO 466 HD3 -0.00 0.13 0.19 -0.04 3.65 3.93 1ckrA8 ARG 467 H -0.03 0.06 0.15 -0.55 8.46 8.09 1ckrA8 ARG 467 HA -0.04 0.05 0.05 -0.75 4.34 3.65 1ckrA8 ARG 467 HB2 -0.06 -0.07 0.15 -0.04 1.90 1.88 1ckrA8 ARG 467 HB3 -0.05 0.02 0.09 -0.04 1.80 1.81 1ckrA8 ARG 467 HG2 -0.12 0.00 -0.03 -0.04 1.67 1.48 1ckrA8 ARG 467 HG3 -0.13 0.14 -0.12 -0.04 1.67 1.52 1ckrA8 ARG 467 HD2 -0.29 0.16 0.12 -0.04 3.22 3.17 1ckrA8 ARG 467 HD3 -0.13 -0.19 0.10 -0.04 3.22 2.95 1ckrA8 GLY 468 H -0.01 0.26 0.06 -0.55 8.43 8.19 1ckrA8 GLY 468 HA2 0.01 0.05 0.37 -0.51 4.01 3.94 1ckrA8 GLY 468 HA3 -0.00 0.02 0.52 -0.51 4.01 4.04 1ckrA8 VAL 469 H -0.00 0.38 -0.24 -0.55 8.24 7.83 1ckrA8 VAL 469 HA 0.00 0.10 0.77 -0.75 4.13 4.26 1ckrA8 VAL 469 HB -0.00 0.01 0.01 -0.04 2.12 2.09 1ckrA8 VAL 469 HG13 0.00 -0.03 -0.02 -0.04 0.97 0.88 1ckrA8 VAL 469 HG23 -0.01 0.02 -0.13 -0.04 0.95 0.80 1ckrA8 PRO 470 HA 0.01 0.13 0.62 -0.51 4.44 4.70 1ckrA8 PRO 470 HB2 0.02 -0.01 -0.07 -0.04 2.28 2.17 1ckrA8 PRO 470 HB3 0.01 0.13 0.13 -0.04 2.02 2.25 1ckrA8 PRO 470 HG2 0.01 0.07 0.05 -0.04 2.03 2.11 1ckrA8 PRO 470 HG3 0.00 0.10 0.22 -0.04 2.03 2.31 1ckrA8 PRO 470 HD2 0.01 -0.02 0.05 -0.04 3.68 3.68 1ckrA8 PRO 470 HD3 0.00 0.32 -0.18 -0.04 3.65 3.74 1ckrA8 GLN 471 H 0.02 0.13 0.25 -0.55 8.47 8.33 1ckrA8 GLN 471 HA 0.05 0.11 0.75 -0.75 4.36 4.52 1ckrA8 GLN 471 HB2 0.05 0.13 0.06 -0.04 2.15 2.35 1ckrA8 GLN 471 HB3 0.04 0.11 -0.33 -0.04 2.02 1.80 1ckrA8 GLN 471 HG2 0.02 0.09 0.03 -0.04 2.40 2.50 1ckrA8 GLN 471 HG3 0.03 -0.16 -0.04 -0.04 2.39 2.18 1ckrA8 GLN 471 HE21 0.01 0.42 0.05 -0.04 6.97 7.42 1ckrA8 GLN 471 HE22 0.01 -0.07 -0.00 -0.04 7.69 7.59 1ckrA8 ILE 472 H 0.08 0.92 0.34 -0.55 8.25 9.04 1ckrA8 ILE 472 HA 0.05 0.16 0.93 -0.75 4.18 4.57 1ckrA8 ILE 472 HB 0.03 -0.04 -0.23 -0.04 1.89 1.60 1ckrA8 ILE 472 HG12 0.10 0.04 0.00 -0.04 1.49 1.60 1ckrA8 ILE 472 HG13 -0.01 -0.02 -0.11 -0.04 1.21 1.03 1ckrA8 ILE 472 HG23 0.01 0.01 -0.34 -0.04 0.93 0.57 1ckrA8 ILE 472 HD13 0.04 0.02 -0.27 -0.04 0.88 0.62 1ckrA8 GLU 473 H 0.07 0.67 0.33 -0.55 8.60 9.13 1ckrA8 GLU 473 HA 0.13 0.16 0.70 -0.75 4.29 4.53 1ckrA8 GLU 473 HB2 0.07 0.00 0.10 -0.04 2.09 2.22 1ckrA8 GLU 473 HB3 0.08 -0.07 0.12 -0.04 1.99 2.08 1ckrA8 GLU 473 HG2 0.08 -0.04 -0.21 -0.04 2.34 2.12 1ckrA8 GLU 473 HG3 0.09 0.03 -0.42 -0.04 2.34 1.99 1ckrA8 VAL 474 H 0.22 0.62 0.31 -0.55 8.24 8.85 1ckrA8 VAL 474 HA 0.15 0.17 0.92 -0.75 4.13 4.62 1ckrA8 VAL 474 HB 0.23 -0.02 0.22 -0.04 2.12 2.51 1ckrA8 VAL 474 HG13 0.15 -0.01 -0.07 -0.04 0.97 1.00 1ckrA8 VAL 474 HG23 -0.19 0.01 0.01 -0.04 0.95 0.73 1ckrA8 THR 475 H 0.16 0.58 0.20 -0.55 8.28 8.66 1ckrA8 THR 475 HA 0.20 0.12 0.68 -0.75 4.39 4.64 1ckrA8 THR 475 HB 0.08 -0.05 0.02 -0.04 4.32 4.33 1ckrA8 THR 475 HG23 0.07 -0.00 -0.27 -0.04 1.22 0.98 1ckrA8 PHE 476 H 0.32 0.74 0.27 -0.55 8.34 9.11 1ckrA8 PHE 476 HA 0.02 0.08 0.68 -0.75 4.62 4.64 1ckrA8 PHE 476 HB2 0.04 0.07 0.27 -0.04 3.15 3.48 1ckrA8 PHE 476 HB3 0.03 -0.04 0.06 -0.04 3.06 3.08 1ckrA8 PHE 476 HD2 0.05 0.04 -0.21 -0.04 7.28 7.12 1ckrA8 PHE 476 HE2 0.06 -0.01 -0.28 -0.04 7.38 7.11 1ckrA8 PHE 476 HZ 0.06 -0.15 -0.29 -0.04 7.32 6.90 1ckrA8 ASP 477 H 0.03 0.57 0.17 -0.55 8.40 8.63 1ckrA8 ASP 477 HA 0.06 0.20 0.85 -0.75 4.63 4.98 1ckrA8 ASP 477 HB2 0.03 -0.04 -0.04 -0.04 2.71 2.61 1ckrA8 ASP 477 HB3 -0.01 0.12 0.20 -0.04 2.70 2.97 1ckrA8 ILE 478 H 0.06 0.74 0.24 -0.55 8.25 8.74 1ckrA8 ILE 478 HA 0.03 0.05 0.75 -0.75 4.18 4.25 1ckrA8 ILE 478 HB 0.05 -0.06 0.13 -0.04 1.89 1.98 1ckrA8 ILE 478 HG12 0.10 -0.06 -0.14 -0.04 1.49 1.35 1ckrA8 ILE 478 HG13 0.15 0.07 -0.14 -0.04 1.21 1.25 1ckrA8 ILE 478 HG23 0.04 0.03 -0.19 -0.04 0.93 0.76 1ckrA8 ILE 478 HD13 0.13 0.01 -0.02 -0.04 0.88 0.95 1ckrA8 ASP 479 H 0.01 0.82 0.40 -0.55 8.40 9.09 1ckrA8 ASP 479 HA 0.01 0.13 0.68 -0.75 4.63 4.69 1ckrA8 ASP 479 HB2 -0.00 0.02 0.16 -0.04 2.71 2.84 1ckrA8 ASP 479 HB3 -0.00 -0.04 0.05 -0.04 2.70 2.67 1ckrA8 ALA 480 H 0.01 0.19 0.14 -0.55 8.40 8.18 1ckrA8 ALA 480 HA 0.01 0.14 0.07 -0.75 4.34 3.80 1ckrA8 ALA 480 HB3 0.01 0.04 0.09 -0.04 1.41 1.50 1ckrA8 ASN 481 H 0.00 0.05 -0.39 -0.55 8.53 7.65 1ckrA8 ASN 481 HA 0.01 0.21 0.70 -0.75 4.76 4.92 1ckrA8 ASN 481 HB2 0.00 -0.05 0.06 -0.04 2.88 2.85 1ckrA8 ASN 481 HB3 0.00 0.04 0.15 -0.04 2.79 2.94 1ckrA8 ASN 481 HD21 0.00 -0.06 -0.05 -0.04 7.03 6.88 1ckrA8 ASN 481 HD22 0.00 0.04 -0.06 -0.04 7.74 7.68 1ckrA8 GLY 482 H 0.01 0.27 -0.51 -0.55 8.43 7.65 1ckrA8 GLY 482 HA2 0.02 0.02 0.24 -0.51 4.01 3.77 1ckrA8 GLY 482 HA3 0.02 -0.00 0.43 -0.51 4.01 3.94 1ckrA8 ILE 483 H 0.01 0.35 -0.08 -0.55 8.25 7.98 1ckrA8 ILE 483 HA -0.00 0.23 0.87 -0.75 4.18 4.52 1ckrA8 ILE 483 HB -0.00 -0.10 -0.00 -0.04 1.89 1.74 1ckrA8 ILE 483 HG12 -0.00 -0.22 0.04 -0.04 1.49 1.26 1ckrA8 ILE 483 HG13 -0.00 0.23 -0.37 -0.04 1.21 1.03 1ckrA8 ILE 483 HG23 -0.02 0.01 -0.31 -0.04 0.93 0.57 1ckrA8 ILE 483 HD13 -0.01 0.00 -0.08 -0.04 0.88 0.75 1ckrA8 LEU 484 H -0.01 0.42 0.23 -0.55 8.37 8.46 1ckrA8 LEU 484 HA -0.00 0.06 0.56 -0.75 4.35 4.21 1ckrA8 LEU 484 HB2 0.04 0.01 -0.08 -0.04 1.64 1.56 1ckrA8 LEU 484 HB3 -0.02 0.01 0.15 -0.04 1.64 1.74 1ckrA8 LEU 484 HG -0.17 -0.01 -0.17 -0.04 1.64 1.24 1ckrA8 LEU 484 HD13 -0.04 0.03 -0.30 -0.04 0.93 0.58 1ckrA8 LEU 484 HD23 0.04 0.00 -0.12 -0.04 0.89 0.77 1ckrA8 ASN 485 H -0.04 0.52 0.29 -0.55 8.53 8.75 1ckrA8 ASN 485 HA -0.13 0.17 0.68 -0.75 4.76 4.73 1ckrA8 ASN 485 HB2 -0.04 0.05 0.19 -0.04 2.88 3.04 1ckrA8 ASN 485 HB3 -0.05 -0.03 0.22 -0.04 2.79 2.88 1ckrA8 ASN 485 HD21 -0.03 -0.01 -0.05 -0.04 7.03 6.90 1ckrA8 ASN 485 HD22 -0.04 0.01 -0.07 -0.04 7.74 7.60 1ckrA8 VAL 486 H -0.27 0.75 0.27 -0.55 8.24 8.44 1ckrA8 VAL 486 HA -0.32 0.10 0.71 -0.75 4.13 3.87 1ckrA8 VAL 486 HB -0.65 -0.06 0.02 -0.04 2.12 1.38 1ckrA8 VAL 486 HG13 -0.54 0.02 -0.15 -0.04 0.97 0.25 1ckrA8 VAL 486 HG23 -0.28 0.03 -0.02 -0.04 0.95 0.64 1ckrA8 SER 487 H -0.11 0.80 0.44 -0.55 8.46 9.05 1ckrA8 SER 487 HA -0.16 0.31 1.03 -0.75 4.49 4.92 1ckrA8 SER 487 HB2 -0.06 -0.01 -0.13 -0.04 3.95 3.71 1ckrA8 SER 487 HB3 0.02 -0.01 0.06 -0.04 3.93 3.96 1ckrA8 ALA 488 H 0.21 0.43 0.27 -0.55 8.40 8.77 1ckrA8 ALA 488 HA 0.13 0.23 0.74 -0.75 4.34 4.69 1ckrA8 ALA 488 HB3 0.05 0.00 -0.02 -0.04 1.41 1.40 1ckrA8 VAL 489 H 0.08 0.68 0.18 -0.55 8.24 8.64 1ckrA8 VAL 489 HA 0.05 0.34 0.68 -0.75 4.13 4.44 1ckrA8 VAL 489 HB 0.05 -0.12 0.07 -0.04 2.12 2.07 1ckrA8 VAL 489 HG13 0.03 -0.00 -0.38 -0.04 0.97 0.58 1ckrA8 VAL 489 HG23 0.06 0.04 -0.13 -0.04 0.95 0.87 1ckrA8 ASP 490 H 0.03 0.90 0.22 -0.55 8.40 9.00 1ckrA8 ASP 490 HA 0.03 0.23 0.88 -0.75 4.63 5.02 1ckrA8 ASP 490 HB2 0.02 0.04 0.23 -0.04 2.71 2.96 1ckrA8 ASP 490 HB3 0.02 -0.02 0.20 -0.04 2.70 2.86 1ckrA8 LYS 491 H 0.04 0.43 0.04 -0.55 8.42 8.37 1ckrA8 LYS 491 HA 0.03 0.02 0.25 -0.75 4.32 3.86 1ckrA8 LYS 491 HB2 0.04 0.01 0.03 -0.04 1.87 1.91 1ckrA8 LYS 491 HB3 0.03 0.03 0.09 -0.04 1.79 1.90 1ckrA8 LYS 491 HG2 0.02 0.05 -0.12 -0.04 1.46 1.37 1ckrA8 LYS 491 HG3 0.03 -0.00 -0.01 -0.04 1.46 1.43 1ckrA8 LYS 491 HD2 0.03 -0.03 -0.04 -0.04 1.69 1.61 1ckrA8 LYS 491 HD3 0.02 0.03 -0.08 -0.04 1.68 1.61 1ckrA8 LYS 491 HE2 0.02 0.02 -0.05 -0.04 2.99 2.95 1ckrA8 LYS 491 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.92 1ckrA8 SER 492 H 0.02 0.13 -0.09 -0.55 8.46 7.98 1ckrA8 SER 492 HA 0.01 0.13 0.55 -0.75 4.49 4.43 1ckrA8 SER 492 HB2 0.01 0.02 0.12 -0.04 3.95 4.06 1ckrA8 SER 492 HB3 0.01 -0.02 0.12 -0.04 3.93 4.00 1ckrA8 THR 493 H 0.02 0.08 -0.22 -0.55 8.28 7.61 1ckrA8 THR 493 HA 0.01 0.11 0.58 -0.75 4.39 4.34 1ckrA8 THR 493 HB 0.01 -0.04 0.03 -0.04 4.32 4.28 1ckrA8 THR 493 HG23 0.01 0.02 0.05 -0.04 1.22 1.26 1ckrA8 GLY 494 H 0.02 0.02 -0.59 -0.55 8.43 7.32 1ckrA8 GLY 494 HA2 0.02 -0.06 0.24 -0.51 4.01 3.71 1ckrA8 GLY 494 HA3 0.01 0.02 0.34 -0.51 4.01 3.88 1ckrA8 LYS 495 H 0.02 0.33 -0.17 -0.55 8.42 8.05 1ckrA8 LYS 495 HA 0.02 0.12 0.84 -0.75 4.32 4.54 1ckrA8 LYS 495 HB2 0.01 0.04 -0.03 -0.04 1.87 1.85 1ckrA8 LYS 495 HB3 0.01 0.14 -0.44 -0.04 1.79 1.46 1ckrA8 LYS 495 HG2 0.01 0.09 -0.01 -0.04 1.46 1.52 1ckrA8 LYS 495 HG3 0.02 -0.19 0.04 -0.04 1.46 1.29 1ckrA8 LYS 495 HD2 0.02 0.02 -0.17 -0.04 1.69 1.52 1ckrA8 LYS 495 HD3 0.01 0.02 -0.04 -0.04 1.68 1.64 1ckrA8 LYS 495 HE2 0.01 0.02 -0.19 -0.04 2.99 2.79 1ckrA8 LYS 495 HE3 0.02 -0.12 -0.23 -0.04 2.99 2.61 1ckrA8 GLU 496 H 0.02 0.21 0.17 -0.55 8.60 8.45 1ckrA8 GLU 496 HA 0.05 0.43 1.10 -0.75 4.29 5.12 1ckrA8 GLU 496 HB2 0.04 -0.04 -0.12 -0.04 2.09 1.93 1ckrA8 GLU 496 HB3 0.04 -0.06 -0.29 -0.04 1.99 1.64 1ckrA8 GLU 496 HG2 0.02 0.02 -0.03 -0.04 2.34 2.30 1ckrA8 GLU 496 HG3 0.01 0.01 -0.25 -0.04 2.34 2.06 1ckrA8 ASN 497 H 0.09 0.38 0.31 -0.55 8.53 8.76 1ckrA8 ASN 497 HA 0.03 0.14 0.71 -0.75 4.76 4.89 1ckrA8 ASN 497 HB2 0.07 0.03 0.03 -0.04 2.88 2.98 1ckrA8 ASN 497 HB3 0.19 -0.01 0.10 -0.04 2.79 3.02 1ckrA8 ASN 497 HD21 0.13 0.40 0.14 -0.04 7.03 7.66 1ckrA8 ASN 497 HD22 0.08 -0.06 0.07 -0.04 7.74 7.79 1ckrA8 LYS 498 H -0.05 0.21 0.16 -0.55 8.42 8.19 1ckrA8 LYS 498 HA -0.49 0.39 1.07 -0.75 4.32 4.54 1ckrA8 LYS 498 HB2 -0.20 0.04 -0.29 -0.04 1.87 1.38 1ckrA8 LYS 498 HB3 -0.12 -0.05 -0.30 -0.04 1.79 1.28 1ckrA8 LYS 498 HG2 -0.06 -0.03 -0.06 -0.04 1.46 1.27 1ckrA8 LYS 498 HG3 -0.09 -0.01 -0.16 -0.04 1.46 1.15 1ckrA8 LYS 498 HD2 -0.05 0.00 -0.12 -0.04 1.69 1.49 1ckrA8 LYS 498 HD3 -0.07 0.02 -0.19 -0.04 1.68 1.40 1ckrA8 LYS 498 HE2 -0.03 -0.04 -0.21 -0.04 2.99 2.67 1ckrA8 LYS 498 HE3 -0.02 0.02 -0.14 -0.04 2.99 2.80 1ckrA8 ILE 499 H -0.62 0.70 0.28 -0.55 8.25 8.07 1ckrA8 ILE 499 HA -0.17 0.13 0.83 -0.75 4.18 4.22 1ckrA8 ILE 499 HB -0.23 0.06 -0.08 -0.04 1.89 1.60 1ckrA8 ILE 499 HG12 -0.12 -0.05 -0.38 -0.04 1.49 0.90 1ckrA8 ILE 499 HG13 -0.09 0.04 -0.02 -0.04 1.21 1.10 1ckrA8 ILE 499 HG23 -0.58 0.02 0.04 -0.04 0.93 0.37 1ckrA8 ILE 499 HD13 -0.02 0.03 0.03 -0.04 0.88 0.88 1ckrA8 THR 500 H -0.10 0.20 0.10 -0.55 8.28 7.93 1ckrA8 THR 500 HA -0.09 0.18 0.69 -0.75 4.39 4.41 1ckrA8 THR 500 HB -0.05 0.00 0.12 -0.04 4.32 4.35 1ckrA8 THR 500 HG23 -0.04 -0.01 -0.23 -0.04 1.22 0.91 1ckrA8 ILE 501 H -0.08 0.79 0.16 -0.55 8.25 8.58 1ckrA8 ILE 501 HA -0.04 0.08 0.56 -0.75 4.18 4.02 1ckrA8 ILE 501 HB -0.04 -0.09 0.21 -0.04 1.89 1.94 1ckrA8 ILE 501 HG12 -0.05 -0.08 -0.08 -0.04 1.49 1.23 1ckrA8 ILE 501 HG13 -0.11 0.18 -0.01 -0.04 1.21 1.24 1ckrA8 ILE 501 HG23 -0.00 -0.01 -0.15 -0.04 0.93 0.73 1ckrA8 ILE 501 HD13 -0.05 -0.00 -0.13 -0.04 0.88 0.66 1ckrA8 THR 502 H -0.02 0.23 0.20 -0.55 8.28 8.14 1ckrA8 THR 502 HA -0.01 0.09 0.52 -0.75 4.39 4.23 1ckrA8 THR 502 HB -0.01 0.03 -0.00 -0.04 4.32 4.30 1ckrA8 THR 502 HG23 -0.02 0.04 -0.05 -0.04 1.22 1.15 1ckrA8 ASN 503 H -0.00 0.26 0.17 -0.55 8.53 8.41 1ckrA8 ASN 503 HA 0.00 0.08 0.46 -0.75 4.76 4.54 1ckrA8 ASN 503 HB2 0.01 0.09 0.21 -0.04 2.88 3.14 1ckrA8 ASN 503 HB3 0.01 0.12 0.27 -0.04 2.79 3.14 1ckrA8 ASN 503 HD21 0.02 0.22 0.13 -0.04 7.03 7.36 1ckrA8 ASN 503 HD22 0.02 -0.10 0.01 -0.04 7.74 7.63 1ckrA8 ASP 504 H -0.00 0.47 0.11 -0.55 8.40 8.43 1ckrA8 ASP 504 HA -0.00 0.18 0.83 -0.75 4.63 4.89 1ckrA8 ASP 504 HB2 -0.00 -0.01 -0.15 -0.04 2.71 2.50 1ckrA8 ASP 504 HB3 -0.00 0.02 0.03 -0.04 2.70 2.71 1ckrA8 LYS 505 H -0.00 0.13 0.15 -0.55 8.42 8.14 1ckrA8 LYS 505 HA -0.00 0.11 0.81 -0.75 4.32 4.48 1ckrA8 LYS 505 HB2 -0.00 0.01 0.23 -0.04 1.87 2.07 1ckrA8 LYS 505 HB3 -0.00 0.05 0.10 -0.04 1.79 1.89 1ckrA8 LYS 505 HG2 -0.00 0.04 0.03 -0.04 1.46 1.49 1ckrA8 LYS 505 HG3 -0.00 -0.06 -0.09 -0.04 1.46 1.27 1ckrA8 LYS 505 HD2 -0.00 0.01 0.01 -0.04 1.69 1.67 1ckrA8 LYS 505 HD3 -0.00 -0.01 0.05 -0.04 1.68 1.68 1ckrA8 LYS 505 HE2 -0.00 0.01 0.03 -0.04 2.99 2.99 1ckrA8 LYS 505 HE3 -0.00 0.01 0.02 -0.04 2.99 2.97 1ckrA8 GLY 506 H -0.00 0.26 -0.00 -0.55 8.43 8.14 1ckrA8 GLY 506 HA2 -0.01 0.08 0.39 -0.51 4.01 3.96 1ckrA8 GLY 506 HA3 -0.00 0.12 0.44 -0.51 4.01 4.05 1ckrA8 ARG 506 H -0.00 0.21 -0.09 -0.55 8.46 8.03 1ckrA8 ARG 506 HA 0.00 0.05 0.29 -0.75 4.34 3.92 1ckrA8 ARG 506 HB2 -0.00 0.02 -0.51 -0.04 1.90 1.36 1ckrA8 ARG 506 HB3 -0.00 0.02 0.13 -0.04 1.80 1.91 1ckrA8 ARG 506 HG2 -0.00 0.03 0.02 -0.04 1.67 1.67 1ckrA8 ARG 506 HG3 -0.00 -0.02 0.08 -0.04 1.67 1.69 1ckrA8 ARG 506 HD2 0.00 -0.00 0.06 -0.04 3.22 3.24 1ckrA8 ARG 506 HD3 -0.00 0.03 0.00 -0.04 3.22 3.21 1ckrA8 LEU 507 H -0.00 0.11 -0.48 -0.55 8.37 7.46 1ckrA8 LEU 507 HA -0.01 0.08 0.34 -0.75 4.35 4.01 1ckrA8 LEU 507 HB2 -0.00 -0.04 -0.09 -0.04 1.64 1.47 1ckrA8 LEU 507 HB3 -0.01 0.09 0.03 -0.04 1.64 1.71 1ckrA8 LEU 507 HG 0.00 -0.08 -0.05 -0.04 1.64 1.48 1ckrA8 LEU 507 HD13 0.01 0.02 -0.08 -0.04 0.93 0.83 1ckrA8 LEU 507 HD23 0.00 0.00 -0.04 -0.04 0.89 0.81 1ckrA8 SER 508 H 0.00 0.08 -0.30 -0.55 8.46 7.69 1ckrA8 SER 508 HA 0.00 0.07 0.30 -0.75 4.49 4.11 1ckrA8 SER 508 HB2 0.00 0.15 0.05 -0.04 3.95 4.11 1ckrA8 SER 508 HB3 -0.00 0.11 -0.07 -0.04 3.93 3.93 1ckrA8 LYS 509 H -0.00 0.18 0.18 -0.55 8.42 8.23 1ckrA8 LYS 509 HA -0.00 0.05 0.45 -0.75 4.32 4.07 1ckrA8 LYS 509 HB2 -0.00 0.05 0.11 -0.04 1.87 1.99 1ckrA8 LYS 509 HB3 -0.00 0.02 0.17 -0.04 1.79 1.94 1ckrA8 LYS 509 HG2 -0.00 0.05 -0.10 -0.04 1.46 1.37 1ckrA8 LYS 509 HG3 -0.00 0.05 0.04 -0.04 1.46 1.50 1ckrA8 LYS 509 HD2 -0.00 -0.24 0.12 -0.04 1.69 1.53 1ckrA8 LYS 509 HD3 -0.00 0.06 0.03 -0.04 1.68 1.72 1ckrA8 LYS 509 HE2 -0.00 -0.04 0.10 -0.04 2.99 3.01 1ckrA8 LYS 509 HE3 -0.00 0.06 0.05 -0.04 2.99 3.05 1ckrA8 GLU 510 H -0.00 0.17 -0.13 -0.55 8.60 8.09 1ckrA8 GLU 510 HA -0.01 0.10 0.50 -0.75 4.29 4.13 1ckrA8 GLU 510 HB2 -0.01 0.04 0.05 -0.04 2.09 2.13 1ckrA8 GLU 510 HB3 -0.01 0.01 0.08 -0.04 1.99 2.03 1ckrA8 GLU 510 HG2 -0.01 0.11 0.18 -0.04 2.34 2.58 1ckrA8 GLU 510 HG3 -0.01 0.03 0.04 -0.04 2.34 2.36 1ckrA8 ASP 511 H -0.01 0.40 0.05 -0.55 8.40 8.30 1ckrA8 ASP 511 HA -0.01 0.09 0.51 -0.75 4.63 4.46 1ckrA8 ASP 511 HB2 -0.01 0.01 0.11 -0.04 2.71 2.78 1ckrA8 ASP 511 HB3 -0.01 0.01 -0.02 -0.04 2.70 2.64 1ckrA8 ILE 512 H -0.00 0.41 -0.24 -0.55 8.25 7.87 1ckrA8 ILE 512 HA 0.00 -0.07 0.46 -0.75 4.18 3.82 1ckrA8 ILE 512 HB 0.00 0.19 0.04 -0.04 1.89 2.08 1ckrA8 ILE 512 HG12 0.01 -0.05 -0.34 -0.04 1.49 1.06 1ckrA8 ILE 512 HG13 0.01 -0.07 -0.17 -0.04 1.21 0.94 1ckrA8 ILE 512 HG23 0.01 0.02 -0.12 -0.04 0.93 0.79 1ckrA8 ILE 512 HD13 0.00 -0.02 -0.11 -0.04 0.88 0.71 1ckrA8 GLU 513 H -0.00 0.32 -0.16 -0.55 8.60 8.21 1ckrA8 GLU 513 HA -0.00 0.01 0.38 -0.75 4.29 3.92 1ckrA8 GLU 513 HB2 -0.00 -0.01 0.19 -0.04 2.09 2.23 1ckrA8 GLU 513 HB3 -0.00 0.11 0.18 -0.04 1.99 2.24 1ckrA8 GLU 513 HG2 -0.00 0.00 -0.05 -0.04 2.34 2.25 1ckrA8 GLU 513 HG3 -0.00 -0.04 0.06 -0.04 2.34 2.32 1ckrA8 ARG 514 H -0.01 0.34 -0.24 -0.55 8.46 8.00 1ckrA8 ARG 514 HA -0.01 0.06 0.53 -0.75 4.34 4.17 1ckrA8 ARG 514 HB2 -0.02 -0.04 0.07 -0.04 1.90 1.87 1ckrA8 ARG 514 HB3 -0.01 0.09 0.15 -0.04 1.80 1.99 1ckrA8 ARG 514 HG2 -0.01 0.04 0.22 -0.04 1.67 1.88 1ckrA8 ARG 514 HG3 -0.02 -0.03 -0.11 -0.04 1.67 1.48 1ckrA8 ARG 514 HD2 -0.02 -0.03 -0.03 -0.04 3.22 3.11 1ckrA8 ARG 514 HD3 -0.01 0.00 -0.05 -0.04 3.22 3.12 1ckrA8 MET 515 H -0.01 0.61 0.02 -0.55 8.47 8.55 1ckrA8 MET 515 HA -0.01 0.06 0.43 -0.75 4.52 4.25 1ckrA8 MET 515 HB2 -0.00 0.02 0.10 -0.04 2.15 2.23 1ckrA8 MET 515 HB3 -0.00 -0.11 -0.14 -0.04 2.03 1.74 1ckrA8 MET 515 HG2 -0.02 -0.06 0.04 -0.04 2.63 2.56 1ckrA8 MET 515 HG3 -0.01 0.03 0.14 -0.04 2.56 2.68 1ckrA8 MET 515 HE3 -0.00 -0.09 -0.06 -0.04 2.10 1.90 1ckrA8 VAL 516 H 0.00 0.49 0.09 -0.55 8.24 8.27 1ckrA8 VAL 516 HA 0.02 -0.12 0.37 -0.75 4.13 3.64 1ckrA8 VAL 516 HB 0.01 -0.03 0.09 -0.04 2.12 2.15 1ckrA8 VAL 516 HG13 0.01 0.06 0.03 -0.04 0.97 1.03 1ckrA8 VAL 516 HG23 0.02 -0.07 0.14 -0.04 0.95 0.99 1ckrA8 GLN 517 H -0.00 0.22 -0.61 -0.55 8.47 7.54 1ckrA8 GLN 517 HA 0.02 0.10 0.75 -0.75 4.36 4.47 1ckrA8 GLN 517 HB2 -0.01 0.22 0.07 -0.04 2.15 2.40 1ckrA8 GLN 517 HB3 -0.00 0.01 0.01 -0.04 2.02 2.00 1ckrA8 GLN 517 HG2 0.01 -0.03 0.03 -0.04 2.40 2.37 1ckrA8 GLN 517 HG3 0.01 -0.06 -0.12 -0.04 2.39 2.18 1ckrA8 GLN 517 HE21 -0.00 0.37 0.14 -0.04 6.97 7.44 1ckrA8 GLN 517 HE22 -0.00 -0.07 0.04 -0.04 7.69 7.62 1ckrA8 GLU 518 H -0.02 0.19 -0.10 -0.55 8.60 8.12 1ckrA8 GLU 518 HA -0.10 0.12 0.69 -0.75 4.29 4.25 1ckrA8 GLU 518 HB2 -0.22 -0.03 0.15 -0.04 2.09 1.94 1ckrA8 GLU 518 HB3 -0.12 0.03 0.11 -0.04 1.99 1.97 1ckrA8 GLU 518 HG2 -0.05 0.29 0.22 -0.04 2.34 2.76 1ckrA8 GLU 518 HG3 -0.04 0.11 0.00 -0.04 2.34 2.37 1ckrA8 ALA 519 H 0.02 0.07 -0.38 -0.55 8.40 7.56 1ckrA8 ALA 519 HA 0.09 0.14 0.62 -0.75 4.34 4.44 1ckrA8 ALA 519 HB3 0.03 0.00 -0.28 -0.04 1.41 1.13 1ckrA8 GLU 520 H 0.04 0.10 0.02 -0.55 8.60 8.21 1ckrA8 GLU 520 HA 0.04 -0.01 0.18 -0.75 4.29 3.75 1ckrA8 GLU 520 HB2 0.02 0.11 0.07 -0.04 2.09 2.25 1ckrA8 GLU 520 HB3 0.02 -0.05 0.09 -0.04 1.99 2.02 1ckrA8 GLU 520 HG2 0.02 -0.09 0.06 -0.04 2.34 2.29 1ckrA8 GLU 520 HG3 0.03 0.13 0.16 -0.04 2.34 2.62 1ckrA8 LYS 521 H 0.04 0.18 -0.27 -0.55 8.42 7.82 1ckrA8 LYS 521 HA 0.03 0.07 0.47 -0.75 4.32 4.13 1ckrA8 LYS 521 HB2 0.04 0.01 0.14 -0.04 1.87 2.02 1ckrA8 LYS 521 HB3 0.06 0.10 0.02 -0.04 1.79 1.93 1ckrA8 LYS 521 HG2 0.04 -0.04 0.06 -0.04 1.46 1.48 1ckrA8 LYS 521 HG3 0.04 0.08 0.11 -0.04 1.46 1.65 1ckrA8 LYS 521 HD2 0.15 -0.01 0.03 -0.04 1.69 1.81 1ckrA8 LYS 521 HD3 0.08 -0.04 -0.18 -0.04 1.68 1.50 1ckrA8 LYS 521 HE2 0.05 -0.03 0.00 -0.04 2.99 2.98 1ckrA8 LYS 521 HE3 0.08 0.04 0.01 -0.04 2.99 3.09 1ckrA8 TYR 522 H 0.17 0.21 -0.19 -0.55 8.29 7.93 1ckrA8 TYR 522 HA 0.00 0.04 0.20 -0.75 4.56 4.05 1ckrA8 TYR 522 HB2 0.00 0.01 0.06 -0.04 3.06 3.09 1ckrA8 TYR 522 HB3 0.01 0.28 -0.14 -0.04 2.98 3.09 1ckrA8 TYR 522 HD2 0.01 -0.03 -0.01 -0.04 7.15 7.07 1ckrA8 TYR 522 HE2 0.00 -0.02 0.03 -0.04 6.85 6.82 1ckrA8 LYS 523 H 0.08 0.38 -0.81 -0.55 8.42 7.52 1ckrA8 LYS 523 HA 0.04 0.13 0.58 -0.75 4.32 4.31 1ckrA8 LYS 523 HB2 0.10 0.08 -0.33 -0.04 1.87 1.68 1ckrA8 LYS 523 HB3 0.05 -0.01 -0.16 -0.04 1.79 1.62 1ckrA8 LYS 523 HG2 0.04 -0.14 -0.11 -0.04 1.46 1.21 1ckrA8 LYS 523 HG3 0.07 0.14 -0.05 -0.04 1.46 1.58 1ckrA8 LYS 523 HD2 0.07 0.17 0.11 -0.04 1.69 2.00 1ckrA8 LYS 523 HD3 0.07 -0.13 -0.12 -0.04 1.68 1.46 1ckrA8 LYS 523 HE2 0.03 0.01 -0.08 -0.04 2.99 2.91 1ckrA8 LYS 523 HE3 0.04 -0.09 -0.10 -0.04 2.99 2.80 1ckrA8 ALA 524 H 0.01 0.56 0.19 -0.55 8.40 8.62 1ckrA8 ALA 524 HA -0.02 -0.15 0.77 -0.75 4.34 4.18 1ckrA8 ALA 524 HB3 -0.01 0.08 0.22 -0.04 1.41 1.66 1ckrA8 GLU 525 H -0.03 0.17 -0.39 -0.55 8.60 7.80 1ckrA8 GLU 525 HA -0.06 0.12 0.54 -0.75 4.29 4.13 1ckrA8 GLU 525 HB2 -0.03 0.07 0.03 -0.04 2.09 2.13 1ckrA8 GLU 525 HB3 -0.08 -0.09 0.03 -0.04 1.99 1.81 1ckrA8 GLU 525 HG2 -0.18 0.04 -0.14 -0.04 2.34 2.02 1ckrA8 GLU 525 HG3 -0.06 -0.01 -0.01 -0.04 2.34 2.22 1ckrA8 ASP 526 H -0.12 0.01 -0.49 -0.55 8.40 7.25 1ckrA8 ASP 526 HA -0.19 0.05 0.52 -0.75 4.63 4.26 1ckrA8 ASP 526 HB2 -0.14 0.21 0.31 -0.04 2.71 3.05 1ckrA8 ASP 526 HB3 -0.04 -0.08 0.27 -0.04 2.70 2.80 1ckrA8 GLU 527 H -0.07 -0.02 -0.85 -0.55 8.60 7.11 1ckrA8 GLU 527 HA -0.04 0.25 0.18 -0.75 4.29 3.93 1ckrA8 GLU 527 HB2 -0.04 0.16 0.17 -0.04 2.09 2.34 1ckrA8 GLU 527 HB3 -0.04 -0.07 0.07 -0.04 1.99 1.92 1ckrA8 GLU 527 HG2 -0.05 0.01 -0.11 -0.04 2.34 2.15 1ckrA8 GLU 527 HG3 -0.07 0.14 -0.54 -0.04 2.34 1.83 1ckrA8 LYS 528 H -0.03 0.10 0.13 -0.55 8.42 8.06 1ckrA8 LYS 528 HA -0.03 -0.08 0.31 -0.75 4.32 3.78 1ckrA8 LYS 528 HB2 -0.05 0.25 0.25 -0.04 1.87 2.28 1ckrA8 LYS 528 HB3 -0.06 -0.08 0.18 -0.04 1.79 1.79 1ckrA8 LYS 528 HG2 -0.05 0.01 0.03 -0.04 1.46 1.40 1ckrA8 LYS 528 HG3 -0.04 -0.03 0.08 -0.04 1.46 1.43 1ckrA8 LYS 528 HD2 -0.04 0.02 -0.35 -0.04 1.69 1.29 1ckrA8 LYS 528 HD3 -0.04 0.01 -0.04 -0.04 1.68 1.58 1ckrA8 LYS 528 HE2 -0.03 -0.12 0.21 -0.04 2.99 3.00 1ckrA8 LYS 528 HE3 -0.03 0.15 0.07 -0.04 2.99 3.14 1ckrA8 GLN 529 H -0.02 0.21 -0.10 -0.55 8.47 8.02 1ckrA8 GLN 529 HA -0.02 0.14 0.06 -0.75 4.36 3.80 1ckrA8 GLN 529 HB2 0.02 0.09 0.14 -0.04 2.15 2.36 1ckrA8 GLN 529 HB3 0.01 -0.00 0.08 -0.04 2.02 2.07 1ckrA8 GLN 529 HG2 0.04 0.08 0.06 -0.04 2.40 2.54 1ckrA8 GLN 529 HG3 0.05 0.26 0.14 -0.04 2.39 2.81 1ckrA8 GLN 529 HE21 0.01 -0.19 -0.29 -0.04 6.97 6.46 1ckrA8 GLN 529 HE22 0.04 0.22 -0.25 -0.04 7.69 7.66 1ckrA8 ARG 530 H 0.02 -0.00 -0.02 -0.55 8.46 7.91 1ckrA8 ARG 530 HA 0.02 0.29 0.53 -0.75 4.34 4.42 1ckrA8 ARG 530 HB2 0.05 -0.04 0.08 -0.04 1.90 1.95 1ckrA8 ARG 530 HB3 0.05 -0.09 0.05 -0.04 1.80 1.77 1ckrA8 ARG 530 HG2 0.04 -0.06 -0.33 -0.04 1.67 1.28 1ckrA8 ARG 530 HG3 0.05 -0.15 -0.38 -0.04 1.67 1.15 1ckrA8 ARG 530 HD2 0.03 -0.12 -0.06 -0.04 3.22 3.03 1ckrA8 ARG 530 HD3 0.02 0.15 -0.07 -0.04 3.22 3.28 1ckrA8 ASP 531 H -0.01 0.28 -0.53 -0.55 8.40 7.60 1ckrA8 ASP 531 HA -0.05 0.01 0.46 -0.75 4.63 4.31 1ckrA8 ASP 531 HB2 -0.06 -0.20 0.05 -0.04 2.71 2.46 1ckrA8 ASP 531 HB3 -0.07 0.20 0.16 -0.04 2.70 2.95 1ckrA8 LYS 532 H -0.03 0.38 -0.05 -0.55 8.42 8.16 1ckrA8 LYS 532 HA -0.02 0.10 0.60 -0.75 4.32 4.24 1ckrA8 LYS 532 HB2 -0.01 -0.01 0.05 -0.04 1.87 1.86 1ckrA8 LYS 532 HB3 -0.02 -0.06 0.07 -0.04 1.79 1.73 1ckrA8 LYS 532 HG2 -0.02 -0.05 0.07 -0.04 1.46 1.42 1ckrA8 LYS 532 HG3 -0.03 0.04 0.11 -0.04 1.46 1.53 1ckrA8 LYS 532 HD2 -0.01 0.01 0.11 -0.04 1.69 1.76 1ckrA8 LYS 532 HD3 -0.01 -0.10 0.10 -0.04 1.68 1.63 1ckrA8 LYS 532 HE2 -0.02 -0.11 0.05 -0.04 2.99 2.87 1ckrA8 LYS 532 HE3 -0.03 0.19 -0.25 -0.04 2.99 2.87 1ckrA8 VAL 533 H 0.01 0.54 0.13 -0.55 8.24 8.37 1ckrA8 VAL 533 HA 0.02 0.18 0.62 -0.75 4.13 4.20 1ckrA8 VAL 533 HB 0.03 0.23 -0.56 -0.04 2.12 1.79 1ckrA8 VAL 533 HG13 0.07 0.10 0.09 -0.04 0.97 1.19 1ckrA8 VAL 533 HG23 0.03 -0.05 -0.01 -0.04 0.95 0.87 1ckrA8 SER 534 H 0.04 0.15 0.09 -0.55 8.46 8.20 1ckrA8 SER 534 HA 0.02 0.10 0.35 -0.75 4.49 4.21 1ckrA8 SER 534 HB2 -0.05 -0.01 0.14 -0.04 3.95 3.99 1ckrA8 SER 534 HB3 0.05 -0.05 0.10 -0.04 3.93 3.99 1ckrA8 SER 535 H 0.14 0.03 -0.25 -0.55 8.46 7.84 1ckrA8 SER 535 HA 0.08 0.12 0.27 -0.75 4.49 4.21 1ckrA8 SER 535 HB2 0.16 -0.12 0.08 -0.04 3.95 4.02 1ckrA8 SER 535 HB3 0.01 0.03 0.07 -0.04 3.93 4.00 1ckrA8 LYS 536 H 0.03 0.22 -0.05 -0.55 8.42 8.07 1ckrA8 LYS 536 HA -0.00 0.08 0.31 -0.75 4.32 3.95 1ckrA8 LYS 536 HB2 0.01 0.01 -0.20 -0.04 1.87 1.64 1ckrA8 LYS 536 HB3 0.01 0.04 0.23 -0.04 1.79 2.03 1ckrA8 LYS 536 HG2 -0.01 -0.01 0.05 -0.04 1.46 1.45 1ckrA8 LYS 536 HG3 -0.01 0.09 0.06 -0.04 1.46 1.56 1ckrA8 LYS 536 HD2 -0.04 0.03 -0.03 -0.04 1.69 1.60 1ckrA8 LYS 536 HD3 -0.03 0.01 0.01 -0.04 1.68 1.62 1ckrA8 LYS 536 HE2 -0.02 0.08 0.05 -0.04 2.99 3.06 1ckrA8 LYS 536 HE3 -0.03 -0.09 0.09 -0.04 2.99 2.91 1ckrA8 ASN 537 H -0.02 0.20 0.10 -0.55 8.53 8.27 1ckrA8 ASN 537 HA -0.08 0.46 0.90 -0.75 4.76 5.28 1ckrA8 ASN 537 HB2 -0.21 -0.04 0.32 -0.04 2.88 2.91 1ckrA8 ASN 537 HB3 -0.62 -0.02 0.19 -0.04 2.79 2.30 1ckrA8 ASN 537 HD21 -0.30 0.11 0.08 -0.04 7.03 6.88 1ckrA8 ASN 537 HD22 -0.18 -0.03 -0.03 -0.04 7.74 7.46 1ckrA8 SER 538 H 0.10 0.18 -0.28 -0.55 8.46 7.91 1ckrA8 SER 538 HA 0.24 0.34 0.85 -0.75 4.49 5.15 1ckrA8 SER 538 HB2 0.13 -0.15 -0.15 -0.04 3.95 3.74 1ckrA8 SER 538 HB3 0.12 0.12 -0.68 -0.04 3.93 3.44 1ckrA8 LEU 539 H 0.11 0.37 0.09 -0.55 8.37 8.39 1ckrA8 LEU 539 HA -0.00 -0.10 0.66 -0.75 4.35 4.16 1ckrA8 LEU 539 HB2 -0.18 0.04 0.11 -0.04 1.64 1.56 1ckrA8 LEU 539 HB3 -0.20 0.02 -0.08 -0.04 1.64 1.34 1ckrA8 LEU 539 HG -0.52 0.02 -0.03 -0.04 1.64 1.07 1ckrA8 LEU 539 HD13 -0.03 0.01 0.02 -0.04 0.93 0.89 1ckrA8 LEU 539 HD23 -0.21 0.03 -0.09 -0.04 0.89 0.58 1ckrA8 GLU 540 H -0.01 0.10 -0.47 -0.55 8.60 7.68 1ckrA8 GLU 540 HA -0.08 0.26 0.50 -0.75 4.29 4.22 1ckrA8 GLU 540 HB2 0.00 0.02 -0.02 -0.04 2.09 2.05 1ckrA8 GLU 540 HB3 -0.02 0.14 -0.17 -0.04 1.99 1.90 1ckrA8 GLU 540 HG2 0.03 -0.05 -0.24 -0.04 2.34 2.04 1ckrA8 GLU 540 HG3 0.08 -0.00 -0.07 -0.04 2.34 2.31